Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_acetone.com Output=Isavuconazole_GALJUC_2113413_APF_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-67443.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= 67445. 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 3-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=acetone) ---------------------------------------------------------------------- 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=19,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 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=19,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01025 SCF Done: E(RAPF) = -1794.20889661 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01733 -24.77214 -24.76137 -19.19649 -14.46487 Alpha occ. eigenvalues -- -14.39690 -14.39492 -14.37983 -14.36599 -10.30860 Alpha occ. eigenvalues -- -10.30438 -10.30128 -10.30006 -10.27866 -10.27090 Alpha occ. eigenvalues -- -10.26624 -10.26553 -10.26264 -10.26003 -10.25781 Alpha occ. eigenvalues -- -10.25310 -10.24677 -10.24620 -10.24390 -10.24339 Alpha occ. eigenvalues -- -10.23677 -10.23577 -10.23406 -10.23341 -10.23015 Alpha occ. eigenvalues -- -10.20820 -8.03375 -5.98021 -5.97651 -5.97384 Alpha occ. eigenvalues -- -1.25595 -1.25075 -1.10842 -1.06389 -1.00841 Alpha occ. eigenvalues -- -0.93521 -0.93039 -0.90200 -0.89955 -0.86659 Alpha occ. eigenvalues -- -0.84702 -0.83454 -0.82094 -0.79689 -0.78625 Alpha occ. eigenvalues -- -0.77586 -0.75961 -0.75086 -0.69284 -0.67907 Alpha occ. eigenvalues -- -0.66252 -0.64993 -0.64490 -0.64290 -0.62235 Alpha occ. eigenvalues -- -0.61097 -0.60850 -0.57814 -0.57625 -0.55894 Alpha occ. eigenvalues -- -0.55333 -0.55119 -0.53708 -0.53002 -0.51508 Alpha occ. eigenvalues -- -0.50538 -0.49415 -0.49213 -0.48485 -0.47912 Alpha occ. eigenvalues -- -0.47534 -0.47227 -0.46168 -0.45665 -0.45446 Alpha occ. eigenvalues -- -0.44834 -0.44589 -0.44395 -0.43758 -0.43615 Alpha occ. eigenvalues -- -0.42848 -0.42068 -0.41676 -0.41075 -0.39569 Alpha occ. eigenvalues -- -0.39458 -0.39057 -0.38973 -0.38164 -0.37798 Alpha occ. eigenvalues -- -0.37356 -0.36934 -0.36585 -0.35709 -0.35219 Alpha occ. eigenvalues -- -0.34782 -0.34456 -0.31410 -0.31303 -0.30219 Alpha occ. eigenvalues -- -0.29789 -0.29620 -0.29370 -0.28349 -0.27706 Alpha occ. eigenvalues -- -0.27081 -0.25343 -0.24366 Alpha virt. eigenvalues -- -0.06803 -0.03664 -0.02356 -0.01825 -0.00363 Alpha virt. eigenvalues -- 0.00775 0.01166 0.03017 0.03120 0.05320 Alpha virt. eigenvalues -- 0.08115 0.08870 0.09969 0.10336 0.10770 Alpha virt. eigenvalues -- 0.12094 0.12712 0.13513 0.13664 0.14342 Alpha virt. eigenvalues -- 0.15159 0.15276 0.15609 0.16109 0.17045 Alpha virt. eigenvalues -- 0.17176 0.17353 0.17734 0.18118 0.18325 Alpha virt. eigenvalues -- 0.18676 0.19600 0.19858 0.20608 0.21424 Alpha virt. eigenvalues -- 0.22417 0.22809 0.23185 0.23694 0.24740 Alpha virt. eigenvalues -- 0.25041 0.25795 0.26535 0.26872 0.27902 Alpha virt. eigenvalues -- 0.28695 0.30063 0.30248 0.30944 0.31697 Alpha virt. eigenvalues -- 0.32708 0.33192 0.34008 0.34900 0.36493 Alpha virt. eigenvalues -- 0.37207 0.38833 0.39178 0.39904 0.40403 Alpha virt. eigenvalues -- 0.43274 0.43642 0.44683 0.46899 0.47910 Alpha virt. eigenvalues -- 0.48866 0.49458 0.50198 0.50716 0.51406 Alpha virt. eigenvalues -- 0.51836 0.52928 0.53295 0.53494 0.54042 Alpha virt. eigenvalues -- 0.54092 0.54868 0.55253 0.55836 0.56346 Alpha virt. eigenvalues -- 0.56768 0.57325 0.57652 0.58268 0.58449 Alpha virt. eigenvalues -- 0.58733 0.58913 0.59255 0.59900 0.60007 Alpha virt. eigenvalues -- 0.60158 0.60918 0.61231 0.62029 0.62461 Alpha virt. eigenvalues -- 0.63565 0.63848 0.65015 0.65507 0.65737 Alpha virt. eigenvalues -- 0.65870 0.66280 0.66763 0.67738 0.68633 Alpha virt. eigenvalues -- 0.70031 0.70298 0.70913 0.71900 0.72555 Alpha virt. eigenvalues -- 0.72710 0.73941 0.74405 0.75297 0.76732 Alpha virt. eigenvalues -- 0.77069 0.77706 0.78252 0.78607 0.78909 Alpha virt. eigenvalues -- 0.79522 0.79821 0.79950 0.80564 0.81590 Alpha virt. eigenvalues -- 0.82124 0.82364 0.82615 0.83044 0.84065 Alpha virt. eigenvalues -- 0.84210 0.84501 0.85055 0.85664 0.86407 Alpha virt. eigenvalues -- 0.86971 0.87262 0.88007 0.88279 0.88612 Alpha virt. eigenvalues -- 0.89216 0.89526 0.90327 0.90888 0.91879 Alpha virt. eigenvalues -- 0.92543 0.92686 0.93837 0.94244 0.94670 Alpha virt. eigenvalues -- 0.95556 0.96469 0.96664 0.97935 0.98691 Alpha virt. eigenvalues -- 1.00017 1.00688 1.01859 1.02113 1.02324 Alpha virt. eigenvalues -- 1.03422 1.05045 1.07020 1.08469 1.09953 Alpha virt. eigenvalues -- 1.10685 1.10900 1.11424 1.11934 1.13071 Alpha virt. eigenvalues -- 1.13833 1.14868 1.16537 1.17137 1.17935 Alpha virt. eigenvalues -- 1.18777 1.19854 1.20425 1.20936 1.22014 Alpha virt. eigenvalues -- 1.22663 1.23538 1.24806 1.26725 1.27402 Alpha virt. eigenvalues -- 1.28210 1.28986 1.29198 1.30798 1.30997 Alpha virt. eigenvalues -- 1.33082 1.33119 1.34603 1.34985 1.35799 Alpha virt. eigenvalues -- 1.36456 1.36756 1.37044 1.37568 1.37811 Alpha virt. eigenvalues -- 1.38450 1.39237 1.40317 1.40891 1.42177 Alpha virt. eigenvalues -- 1.43069 1.43161 1.44181 1.45707 1.46978 Alpha virt. eigenvalues -- 1.47198 1.48502 1.49395 1.50056 1.50222 Alpha virt. eigenvalues -- 1.51076 1.51892 1.52238 1.53836 1.54087 Alpha virt. eigenvalues -- 1.55270 1.57069 1.59394 1.60716 1.62621 Alpha virt. eigenvalues -- 1.63689 1.66278 1.66998 1.68159 1.69350 Alpha virt. eigenvalues -- 1.70171 1.73635 1.74841 1.75044 1.75986 Alpha virt. eigenvalues -- 1.76906 1.77227 1.78041 1.79006 1.79753 Alpha virt. eigenvalues -- 1.80117 1.80404 1.81686 1.81943 1.83020 Alpha virt. eigenvalues -- 1.83191 1.84148 1.85227 1.86101 1.86769 Alpha virt. eigenvalues -- 1.87347 1.88504 1.88762 1.89713 1.90713 Alpha virt. eigenvalues -- 1.91706 1.92094 1.92626 1.93238 1.93531 Alpha virt. eigenvalues -- 1.94213 1.94290 1.94831 1.95390 1.96255 Alpha virt. eigenvalues -- 1.96420 1.96926 1.97353 1.98218 1.98658 Alpha virt. eigenvalues -- 2.00514 2.00936 2.02337 2.03213 2.04794 Alpha virt. eigenvalues -- 2.05266 2.06358 2.06691 2.07239 2.07988 Alpha virt. eigenvalues -- 2.09475 2.10043 2.10488 2.11377 2.11547 Alpha virt. eigenvalues -- 2.11987 2.13573 2.14455 2.15455 2.15835 Alpha virt. eigenvalues -- 2.16764 2.18174 2.20891 2.22351 2.22715 Alpha virt. eigenvalues -- 2.23281 2.24251 2.25070 2.26630 2.26727 Alpha virt. eigenvalues -- 2.27569 2.28195 2.28843 2.29463 2.30193 Alpha virt. eigenvalues -- 2.30736 2.31926 2.32394 2.32910 2.33597 Alpha virt. eigenvalues -- 2.34875 2.35180 2.36173 2.36553 2.37332 Alpha virt. eigenvalues -- 2.39349 2.39660 2.40319 2.40428 2.41200 Alpha virt. eigenvalues -- 2.41577 2.43289 2.44441 2.44868 2.45907 Alpha virt. eigenvalues -- 2.47670 2.48796 2.49206 2.49881 2.50296 Alpha virt. eigenvalues -- 2.50889 2.51582 2.52175 2.53407 2.54164 Alpha virt. eigenvalues -- 2.55843 2.56904 2.57512 2.57895 2.58803 Alpha virt. eigenvalues -- 2.59155 2.60000 2.61486 2.62412 2.62967 Alpha virt. eigenvalues -- 2.63517 2.64580 2.65331 2.65662 2.65936 Alpha virt. eigenvalues -- 2.66429 2.68963 2.69140 2.70341 2.70656 Alpha virt. eigenvalues -- 2.72005 2.73391 2.74804 2.75685 2.75923 Alpha virt. eigenvalues -- 2.77748 2.78341 2.80112 2.81668 2.82411 Alpha virt. eigenvalues -- 2.83301 2.83508 2.84957 2.86891 2.88476 Alpha virt. eigenvalues -- 2.89762 2.91238 2.91893 2.93383 2.94725 Alpha virt. eigenvalues -- 2.96352 2.97460 3.02412 3.04244 3.05651 Alpha virt. eigenvalues -- 3.06296 3.07246 3.08508 3.09207 3.13324 Alpha virt. eigenvalues -- 3.14694 3.17834 3.18252 3.19800 3.21766 Alpha virt. eigenvalues -- 3.23780 3.25781 3.26851 3.30005 3.33821 Alpha virt. eigenvalues -- 3.36537 3.37072 3.39076 3.40179 3.46476 Alpha virt. eigenvalues -- 3.47807 3.48519 3.49080 3.50097 3.52020 Alpha virt. eigenvalues -- 3.53218 3.57517 3.59091 3.77868 3.79711 Alpha virt. eigenvalues -- 3.84236 3.96640 4.04039 4.06365 4.06682 Alpha virt. eigenvalues -- 4.10430 4.11821 4.13817 4.15752 4.16150 Alpha virt. eigenvalues -- 4.19183 4.23354 4.25496 4.27723 4.31731 Alpha virt. eigenvalues -- 4.34253 4.38642 4.41293 4.43313 4.44808 Alpha virt. eigenvalues -- 4.46110 4.48185 4.53940 4.64418 4.65101 Alpha virt. eigenvalues -- 4.69075 4.76531 4.87403 4.91682 5.32288 Alpha virt. eigenvalues -- 5.76457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.282094 -0.000066 0.000000 -0.000414 -0.000012 -0.000003 2 F -0.000066 9.099437 0.000000 0.000018 -0.000025 -0.000001 3 F 0.000000 0.000000 9.090219 0.000000 -0.000000 -0.000000 4 O -0.000414 0.000018 0.000000 8.235797 -0.002626 0.002983 5 N -0.000012 -0.000025 -0.000000 -0.002626 6.728843 0.288820 6 N -0.000003 -0.000001 -0.000000 0.002983 0.288820 6.796944 7 N -0.000000 -0.000000 0.000000 -0.000062 -0.076231 -0.068028 8 N -0.081195 -0.000000 0.000000 -0.015481 -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 0.000334 -0.117737 0.468277 11 C 0.000000 0.000004 -0.000001 0.000818 0.379404 -0.106593 12 C 0.001337 -0.006625 0.000000 -0.059966 0.239587 -0.054609 13 C 0.001422 0.001780 -0.000032 0.230568 -0.051906 -0.002377 14 C -0.058258 -0.007313 0.000000 -0.048113 0.003986 -0.000012 15 C 0.000653 -0.000108 -0.000000 -0.005996 -0.000093 0.000000 16 C 0.309444 0.000264 -0.000000 -0.010358 0.000048 -0.000047 17 C 0.314234 -0.000000 0.000000 -0.000040 0.000000 0.000001 18 C -0.084390 0.000000 0.000000 0.000493 -0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003265 0.000000 0.000000 0.000083 -0.000000 -0.000004 21 C 0.000243 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000056 -0.000000 -0.000000 -0.000106 0.000000 0.000003 26 C -0.000218 -0.060842 0.003602 -0.050968 -0.003814 0.000047 27 C 0.000003 0.002905 -0.038324 -0.008808 0.000858 0.000018 28 C 0.000000 -0.000060 0.286709 0.000759 -0.000011 0.000001 29 C 0.000000 0.002964 -0.043376 -0.000007 0.000011 0.000000 30 C -0.000001 -0.042664 0.003358 -0.000061 -0.000005 0.000000 31 C -0.000025 0.280190 0.000109 0.003011 -0.000940 -0.000012 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005410 -0.047947 33 H -0.000000 -0.000079 -0.000000 0.000027 -0.041786 0.003079 34 H 0.000992 0.000002 0.000000 0.284547 -0.000761 0.003052 35 H -0.001995 0.015915 -0.000000 0.003456 0.000000 -0.000002 36 H -0.028052 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000056 -0.000000 0.000000 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000042 -0.000000 0.000000 0.000110 0.000000 -0.000004 41 H 0.000000 -0.000015 -0.000760 0.015774 -0.000030 0.000005 42 H -0.000000 -0.000018 -0.000947 0.000000 0.000000 -0.000000 43 H 0.000000 0.000044 -0.000018 0.000000 0.000000 0.000000 44 H 0.000119 0.014580 -0.000000 0.003264 -0.032257 0.002862 45 H -0.001001 0.000122 -0.000000 -0.002025 -0.034506 0.005276 46 H 0.000113 -0.000005 0.000000 0.011888 -0.000002 -0.000000 47 H 0.002570 -0.000002 0.000000 0.000161 0.000001 -0.000000 48 H -0.000239 0.000055 -0.000000 0.000042 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081195 -0.000000 -0.000000 0.000000 0.001337 2 F -0.000000 -0.000000 0.000000 0.000000 0.000004 -0.006625 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000062 -0.015481 0.000000 0.000334 0.000818 -0.059966 5 N -0.076231 -0.000028 -0.000000 -0.117737 0.379404 0.239587 6 N -0.068028 -0.000033 -0.000000 0.468277 -0.106593 -0.054609 7 N 6.769224 0.000000 0.000000 0.452919 0.506797 0.005898 8 N 0.000000 6.965744 -0.000000 0.000001 -0.000003 -0.005385 9 N 0.000000 -0.000000 6.743516 -0.000000 -0.000000 0.000000 10 C 0.452919 0.000001 -0.000000 4.722130 -0.127283 0.008870 11 C 0.506797 -0.000003 -0.000000 -0.127283 4.710397 -0.037728 12 C 0.005898 -0.005385 0.000000 0.008870 -0.037728 5.090301 13 C 0.000006 -0.002941 0.000000 0.000244 -0.003961 0.333007 14 C 0.000000 -0.061369 0.000000 0.000006 0.000116 -0.070509 15 C 0.000000 -0.004905 -0.000000 -0.000000 -0.000000 0.005179 16 C -0.000000 0.402696 0.000000 0.000001 -0.000010 -0.008159 17 C 0.000000 -0.102809 -0.000000 0.000000 0.000000 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-0.000033 35 H 0.000003 0.000762 0.000185 0.004764 -0.003132 -0.003412 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 -0.004860 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.511099 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.518663 -0.019825 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.019825 0.513640 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000008 0.541962 -0.026482 -0.025287 47 H -0.000000 -0.000001 -0.000003 -0.026482 0.546169 -0.025683 48 H -0.000001 -0.000006 -0.000003 -0.025287 -0.025683 0.542627 Mulliken charges: 1 1 S 0.339315 2 F -0.300455 3 F -0.300539 4 O -0.589105 5 N -0.284200 6 N -0.291694 7 N -0.519291 8 N -0.526743 9 N -0.536665 10 C 0.182528 11 C 0.273644 12 C -0.117360 13 C 0.240291 14 C -0.168760 15 C -0.378417 16 C 0.058638 17 C -0.395017 18 C 0.266862 19 C 0.283116 20 C 0.061771 21 C -0.155767 22 C -0.116075 23 C 0.040339 24 C -0.112536 25 C -0.145484 26 C -0.044070 27 C -0.188094 28 C 0.356447 29 C -0.188352 30 C -0.181754 31 C 0.330857 32 H 0.162266 33 H 0.187783 34 H 0.351342 35 H 0.170317 36 H 0.208043 37 H 0.162682 38 H 0.174586 39 H 0.173880 40 H 0.168683 41 H 0.177150 42 H 0.171625 43 H 0.174637 44 H 0.182656 45 H 0.183353 46 H 0.154159 47 H 0.150962 48 H 0.152448 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.339315 2 F -0.300455 3 F -0.300539 4 O -0.237763 5 N -0.284200 6 N -0.291694 7 N -0.519291 8 N -0.526743 9 N -0.536665 10 C 0.344794 11 C 0.461427 12 C 0.248649 13 C 0.240291 14 C 0.001557 15 C 0.079153 16 C 0.058638 17 C -0.186974 18 C 0.266862 19 C 0.283116 20 C 0.061771 21 C 0.006915 22 C 0.058511 23 C 0.040339 24 C 0.061344 25 C 0.023199 26 C -0.044070 27 C -0.010944 28 C 0.356447 29 C -0.016727 30 C -0.007117 31 C 0.330857 Electronic spatial extent (au): = 99931.6117 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9710 Y= 0.9298 Z= -3.2721 Tot= 11.4862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.3865 YY= -188.7529 ZZ= -230.7707 XY= -89.7979 XZ= -83.6847 YZ= -7.3027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5835 YY= 17.2172 ZZ= -24.8007 XY= -89.7979 XZ= -83.6847 YZ= -7.3027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -290.4805 YYY= -4970.0843 ZZZ= -3856.1668 XYY= -935.7230 XXY= -1656.6005 XXZ= -1194.7579 XZZ= -938.7788 YZZ= -1539.9559 YYZ= -1190.6102 XYZ= -522.4522 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4044.0183 YYYY= -91403.1440 ZZZZ= -58156.0740 XXXY= -2141.1572 XXXZ= -2755.6660 YYYX= -10991.4007 YYYZ= -26851.2540 ZZZX= -11791.5230 ZZZY= -23602.6163 XXYY= -15925.5687 XXZZ= -10705.2947 YYZZ= -21415.8675 XXYZ= -8345.7162 YYXZ= -4677.8594 ZZXY= -5057.3827 N-N= 3.119521604711D+03 E-N=-1.043899042347D+04 KE= 1.781270239891D+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 0.001012954 -0.000606180 0.000595374 2 9 0.001515203 -0.000482437 -0.000709221 3 9 0.002911777 -0.000882541 -0.001544874 4 8 0.003410573 0.000164795 0.000803901 5 7 0.001179861 0.001925755 -0.002000322 6 7 0.000782942 0.001416671 -0.001302977 7 7 0.002683461 0.000080057 0.001261207 8 7 0.002241250 0.000108923 -0.000632681 9 7 0.001147379 -0.000616162 0.000968426 10 6 0.002771291 0.000109416 0.001885571 11 6 -0.005225376 -0.002652426 -0.000418314 12 6 -0.002801908 -0.000949869 -0.000223333 13 6 -0.002279625 0.000639976 -0.000937814 14 6 -0.000062648 0.000496106 0.000077452 15 6 0.000245633 0.000197303 -0.000147093 16 6 -0.001866249 0.000491710 0.000350553 17 6 -0.000223816 0.000020789 -0.000166488 18 6 -0.000436619 0.000310812 -0.000114172 19 6 -0.001761961 0.001016450 -0.001654992 20 6 -0.000446407 0.000049222 -0.000339452 21 6 -0.000830166 0.000562095 0.000954150 22 6 -0.000198345 -0.000061300 0.001549315 23 6 -0.000195909 0.000105229 -0.000094374 24 6 0.001661896 -0.000604026 -0.000827061 25 6 0.000570845 -0.000100658 -0.000336096 26 6 -0.000154579 0.000237519 0.000513919 27 6 0.000593229 0.000189718 -0.000369976 28 6 -0.003465548 0.000980715 0.002019324 29 6 0.000503233 -0.000114461 -0.000366168 30 6 -0.000186373 0.000043780 0.000028315 31 6 -0.001189491 0.000400072 0.000566486 32 1 0.000379805 0.000023677 0.000265199 33 1 -0.000315819 -0.000099605 0.000376471 34 1 -0.001658860 -0.001588716 0.000644960 35 1 0.000385524 -0.000378653 0.000181927 36 1 -0.000402838 0.000182705 0.000085576 37 1 0.000224593 -0.000364473 0.000164290 38 1 -0.000563004 0.000240598 -0.000140276 39 1 -0.000135722 0.000033094 -0.000477930 40 1 0.000371297 -0.000309958 0.000072324 41 1 -0.000009737 -0.000246161 -0.000453413 42 1 -0.000373122 0.000159623 -0.000070517 43 1 0.000223392 -0.000012074 -0.000215516 44 1 0.000522631 -0.000224321 0.000524396 45 1 -0.000475903 0.000216446 -0.000378294 46 1 -0.000027127 -0.000427988 0.000063128 47 1 0.000197224 0.000366514 0.000026882 48 1 -0.000248838 -0.000047761 -0.000057791 ------------------------------------------------------------------- Cartesian Forces: Max 0.005225376 RMS 0.001088284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004611638 RMS 0.000703644 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=-7.73598314D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05388982 RMS(Int)= 0.00060005 Iteration 2 RMS(Cart)= 0.00103154 RMS(Int)= 0.00000838 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28993 -0.00053 0.00000 -0.00173 -0.00173 3.28820 R2 3.24315 -0.00087 0.00000 -0.00270 -0.00270 3.24046 R3 2.56382 -0.00173 0.00000 -0.00322 -0.00322 2.56060 R4 2.53228 0.00340 0.00000 0.00593 0.00593 2.53821 R5 2.64509 0.00248 0.00000 0.00543 0.00543 2.65052 R6 1.84082 0.00142 0.00000 0.00269 0.00269 1.84351 R7 2.55084 0.00175 0.00000 0.00287 0.00287 2.55370 R8 2.54926 -0.00284 0.00000 -0.00535 -0.00535 2.54391 R9 2.72490 0.00235 0.00000 0.00597 0.00597 2.73087 R10 2.49683 0.00033 0.00000 0.00059 0.00059 2.49742 R11 2.56605 0.00024 0.00000 0.00078 0.00079 2.56684 R12 2.49086 0.00461 0.00000 0.00752 0.00752 2.49838 R13 2.46268 0.00086 0.00000 0.00135 0.00136 2.46403 R14 2.60429 0.00046 0.00000 0.00103 0.00103 2.60531 R15 2.19673 0.00162 0.00000 0.00128 0.00128 2.19802 R16 2.04355 0.00046 0.00000 0.00129 0.00129 2.04484 R17 2.04342 -0.00014 0.00000 -0.00040 -0.00040 2.04302 R18 2.93810 -0.00012 0.00000 -0.00044 -0.00044 2.93766 R19 2.06374 -0.00067 0.00000 -0.00193 -0.00193 2.06181 R20 2.06327 -0.00035 0.00000 -0.00100 -0.00100 2.06227 R21 2.96117 -0.00091 0.00000 -0.00345 -0.00345 2.95772 R22 2.88145 0.00068 0.00000 0.00226 0.00226 2.88371 R23 2.89930 -0.00000 0.00000 -0.00002 -0.00002 2.89928 R24 2.84190 -0.00019 0.00000 -0.00058 -0.00058 2.84131 R25 2.06775 -0.00056 0.00000 -0.00163 -0.00163 2.06612 R26 2.06373 0.00022 0.00000 0.00064 0.00064 2.06437 R27 2.06620 -0.00036 0.00000 -0.00105 -0.00105 2.06515 R28 2.06504 0.00004 0.00000 0.00013 0.00013 2.06517 R29 2.59217 0.00026 0.00000 0.00051 0.00050 2.59267 R30 2.04152 0.00024 0.00000 0.00067 0.00067 2.04219 R31 2.77717 -0.00018 0.00000 -0.00050 -0.00050 2.77667 R32 2.70264 -0.00100 0.00000 -0.00243 -0.00243 2.70020 R33 2.64943 0.00112 0.00000 0.00248 0.00248 2.65191 R34 2.64825 0.00133 0.00000 0.00292 0.00292 2.65117 R35 2.61752 -0.00018 0.00000 -0.00036 -0.00036 2.61716 R36 2.05135 -0.00027 0.00000 -0.00076 -0.00076 2.05059 R37 2.64930 0.00112 0.00000 0.00248 0.00248 2.65179 R38 2.05005 -0.00005 0.00000 -0.00014 -0.00014 2.04991 R39 2.64748 0.00093 0.00000 0.00205 0.00205 2.64953 R40 2.61949 -0.00031 0.00000 -0.00065 -0.00065 2.61884 R41 2.05012 0.00005 0.00000 0.00014 0.00014 2.05025 R42 2.04894 -0.00002 0.00000 -0.00005 -0.00005 2.04889 R43 2.63717 0.00067 0.00000 0.00148 0.00148 2.63864 R44 2.63889 0.00010 0.00000 0.00025 0.00025 2.63913 R45 2.62125 -0.00012 0.00000 -0.00025 -0.00025 2.62100 R46 2.04616 -0.00006 0.00000 -0.00016 -0.00016 2.04600 R47 2.62090 -0.00011 0.00000 -0.00026 -0.00026 2.62064 R48 2.62902 -0.00014 0.00000 -0.00033 -0.00033 2.62869 R49 2.04878 0.00007 0.00000 0.00021 0.00021 2.04899 R50 2.61794 0.00028 0.00000 0.00060 0.00060 2.61854 R51 2.04952 -0.00009 0.00000 -0.00025 -0.00025 2.04927 A1 1.56245 0.00031 0.00000 0.00071 0.00072 1.56317 A2 1.86617 -0.00151 0.00000 -0.00941 -0.00941 1.85676 A3 1.91329 -0.00052 0.00000 -0.00291 -0.00291 1.91037 A4 2.10048 0.00175 0.00000 0.00740 0.00740 2.10788 A5 2.26858 -0.00123 0.00000 -0.00447 -0.00447 2.26411 A6 1.78406 0.00231 0.00000 0.00867 0.00867 1.79273 A7 1.78362 0.00096 0.00000 0.00562 0.00562 1.78924 A8 1.96268 -0.00104 0.00000 -0.00368 -0.00367 1.95901 A9 2.01459 -0.00240 0.00000 -0.00989 -0.00989 2.00469 A10 2.11988 0.00118 0.00000 0.00483 0.00483 2.12472 A11 2.14869 0.00122 0.00000 0.00507 0.00507 2.15375 A12 1.92920 -0.00035 0.00000 -0.00146 -0.00147 1.92773 A13 2.14614 -0.00022 0.00000 -0.00173 -0.00173 2.14441 A14 2.20783 0.00057 0.00000 0.00317 0.00317 2.21100 A15 1.96903 -0.00096 0.00000 -0.00397 -0.00397 1.96505 A16 1.90734 -0.00014 0.00000 -0.00389 -0.00389 1.90345 A17 1.85098 0.00076 0.00000 0.00703 0.00704 1.85802 A18 1.92429 0.00065 0.00000 0.00259 0.00258 1.92687 A19 1.91268 0.00006 0.00000 0.00141 0.00142 1.91410 A20 1.89705 -0.00037 0.00000 -0.00310 -0.00309 1.89395 A21 1.92286 0.00008 0.00000 -0.00305 -0.00310 1.91976 A22 1.92479 -0.00075 0.00000 -0.00796 -0.00801 1.91678 A23 1.86721 0.00052 0.00000 0.00764 0.00766 1.87487 A24 1.91051 -0.00018 0.00000 -0.00408 -0.00411 1.90640 A25 1.91273 -0.00033 0.00000 0.00072 0.00073 1.91346 A26 1.92542 0.00068 0.00000 0.00701 0.00703 1.93245 A27 1.94337 0.00051 0.00000 0.00112 0.00110 1.94447 A28 1.93001 -0.00144 0.00000 -0.01123 -0.01122 1.91879 A29 1.88430 0.00045 0.00000 0.00546 0.00546 1.88976 A30 1.91188 0.00059 0.00000 0.00102 0.00100 1.91289 A31 1.90423 -0.00044 0.00000 0.00059 0.00058 1.90482 A32 1.88889 0.00032 0.00000 0.00330 0.00331 1.89220 A33 1.91977 0.00045 0.00000 0.00366 0.00366 1.92343 A34 1.93030 -0.00045 0.00000 -0.00404 -0.00404 1.92626 A35 1.93003 0.00011 0.00000 0.00104 0.00104 1.93107 A36 1.89840 -0.00008 0.00000 -0.00123 -0.00123 1.89718 A37 1.89357 -0.00002 0.00000 0.00227 0.00226 1.89582 A38 1.89092 -0.00001 0.00000 -0.00170 -0.00170 1.88921 A39 1.98123 0.00039 0.00000 0.00175 0.00173 1.98297 A40 2.13488 0.00108 0.00000 0.00432 0.00430 2.13918 A41 2.16682 -0.00146 0.00000 -0.00582 -0.00584 2.16098 A42 1.92858 -0.00017 0.00000 -0.00102 -0.00103 1.92755 A43 2.10936 -0.00028 0.00000 -0.00175 -0.00175 2.10761 A44 2.24486 0.00046 0.00000 0.00290 0.00289 2.24775 A45 1.98976 0.00053 0.00000 0.00225 0.00224 1.99200 A46 2.08812 -0.00022 0.00000 -0.00091 -0.00092 2.08720 A47 2.20517 -0.00031 0.00000 -0.00129 -0.00129 2.20388 A48 2.11742 -0.00039 0.00000 -0.00162 -0.00162 2.11580 A49 2.09288 -0.00012 0.00000 -0.00053 -0.00053 2.09235 A50 2.07288 0.00051 0.00000 0.00215 0.00215 2.07504 A51 2.10968 -0.00032 0.00000 -0.00126 -0.00126 2.10843 A52 2.09592 0.00048 0.00000 0.00267 0.00267 2.09859 A53 2.07737 -0.00016 0.00000 -0.00135 -0.00135 2.07601 A54 2.09280 -0.00057 0.00000 -0.00238 -0.00238 2.09042 A55 2.10224 -0.00035 0.00000 -0.00278 -0.00278 2.09946 A56 2.08810 0.00092 0.00000 0.00517 0.00517 2.09327 A57 2.09549 -0.00042 0.00000 -0.00177 -0.00177 2.09372 A58 2.09905 -0.00079 0.00000 -0.00324 -0.00324 2.09581 A59 2.08864 0.00121 0.00000 0.00501 0.00501 2.09365 A60 2.09396 -0.00087 0.00000 -0.00378 -0.00378 2.09019 A61 2.08830 0.00093 0.00000 0.00500 0.00500 2.09330 A62 2.10092 -0.00007 0.00000 -0.00123 -0.00123 2.09969 A63 2.10833 0.00003 0.00000 0.00027 0.00027 2.10860 A64 2.07924 0.00047 0.00000 0.00290 0.00290 2.08215 A65 2.09559 -0.00051 0.00000 -0.00318 -0.00318 2.09241 A66 2.09785 0.00083 0.00000 0.00327 0.00327 2.10111 A67 2.14187 -0.00025 0.00000 -0.00105 -0.00105 2.14082 A68 2.04331 -0.00059 0.00000 -0.00218 -0.00218 2.04113 A69 2.09565 0.00003 0.00000 0.00019 0.00019 2.09584 A70 2.08370 0.00037 0.00000 0.00231 0.00230 2.08599 A71 2.10382 -0.00040 0.00000 -0.00246 -0.00247 2.10135 A72 2.07330 -0.00057 0.00000 -0.00226 -0.00226 2.07104 A73 2.07598 0.00012 0.00000 0.00051 0.00051 2.07649 A74 2.13390 0.00045 0.00000 0.00175 0.00175 2.13565 A75 2.06467 -0.00033 0.00000 -0.00161 -0.00161 2.06306 A76 2.09623 0.00058 0.00000 0.00337 0.00337 2.09959 A77 2.12229 -0.00025 0.00000 -0.00175 -0.00175 2.12053 A78 2.08201 0.00007 0.00000 0.00031 0.00031 2.08232 A79 2.12203 -0.00034 0.00000 -0.00204 -0.00204 2.11999 A80 2.07914 0.00027 0.00000 0.00173 0.00173 2.08087 A81 2.08501 -0.00043 0.00000 -0.00178 -0.00178 2.08323 A82 2.05134 0.00007 0.00000 0.00023 0.00023 2.05157 A83 2.14683 0.00036 0.00000 0.00154 0.00154 2.14837 A84 3.13970 0.00011 0.00000 0.00620 0.00620 3.14590 A85 3.14462 -0.00014 0.00000 -0.00785 -0.00785 3.13677 D1 -0.00051 -0.00003 0.00000 -0.00294 -0.00295 -0.00346 D2 3.11788 0.00010 0.00000 0.00859 0.00863 3.12651 D3 0.00734 0.00002 0.00000 0.00193 0.00193 0.00927 D4 -3.10684 -0.00008 0.00000 -0.00252 -0.00251 -3.10934 D5 1.18463 0.00081 0.00000 0.05216 0.05218 1.23680 D6 -0.92626 0.00148 0.00000 0.06441 0.06439 -0.86187 D7 -3.02059 0.00076 0.00000 0.05584 0.05585 -2.96474 D8 0.00424 -0.00001 0.00000 -0.00060 -0.00060 0.00363 D9 3.10604 -0.00004 0.00000 -0.00041 -0.00042 3.10562 D10 -0.00625 0.00007 0.00000 0.00262 0.00261 -0.00364 D11 3.14138 0.00017 0.00000 0.00608 0.00607 -3.13574 D12 -3.10303 0.00002 0.00000 0.00204 0.00204 -3.10099 D13 0.04460 0.00012 0.00000 0.00551 0.00550 0.05010 D14 -1.59524 0.00016 0.00000 0.00947 0.00948 -1.58577 D15 2.54066 0.00009 0.00000 0.01172 0.01171 2.55238 D16 0.49863 0.00018 0.00000 0.01350 0.01351 0.51214 D17 1.49743 0.00016 0.00000 0.00984 0.00984 1.50727 D18 -0.64985 0.00008 0.00000 0.01208 0.01207 -0.63777 D19 -2.69188 0.00018 0.00000 0.01387 0.01387 -2.67801 D20 -0.00104 -0.00005 0.00000 -0.00155 -0.00155 -0.00259 D21 3.13275 -0.00001 0.00000 -0.00031 -0.00031 3.13244 D22 -0.00254 0.00009 0.00000 0.00305 0.00305 0.00051 D23 -3.13618 0.00005 0.00000 0.00179 0.00179 -3.13440 D24 0.00514 -0.00008 0.00000 -0.00324 -0.00325 0.00189 D25 3.14044 -0.00019 0.00000 -0.00688 -0.00690 3.13354 D26 -0.00654 0.00003 0.00000 0.00311 0.00311 -0.00342 D27 -3.12443 -0.00015 0.00000 -0.00883 -0.00880 -3.13323 D28 0.01252 -0.00000 0.00000 -0.00159 -0.00158 0.01094 D29 3.13718 0.00003 0.00000 0.00115 0.00115 3.13833 D30 0.87210 0.00090 0.00000 0.06201 0.06201 0.93411 D31 2.99152 -0.00010 0.00000 0.04753 0.04753 3.03905 D32 -1.17788 0.00042 0.00000 0.05407 0.05407 -1.12381 D33 3.00990 0.00053 0.00000 0.05607 0.05607 3.06598 D34 -1.15386 -0.00047 0.00000 0.04160 0.04160 -1.11227 D35 0.95993 0.00005 0.00000 0.04813 0.04813 1.00806 D36 -1.18590 0.00051 0.00000 0.05474 0.05475 -1.13115 D37 0.93352 -0.00049 0.00000 0.04027 0.04027 0.97379 D38 3.04731 0.00003 0.00000 0.04681 0.04681 3.09412 D39 -1.03546 -0.00044 0.00000 -0.02015 -0.02013 -1.05559 D40 1.09441 -0.00033 0.00000 -0.02589 -0.02586 1.06855 D41 -3.12537 -0.00049 0.00000 -0.02501 -0.02500 3.13282 D42 3.12948 0.00006 0.00000 -0.00863 -0.00864 3.12084 D43 -1.02384 0.00017 0.00000 -0.01436 -0.01437 -1.03821 D44 1.03957 0.00001 0.00000 -0.01349 -0.01351 1.02606 D45 1.02339 0.00016 0.00000 -0.01133 -0.01133 1.01206 D46 -3.12993 0.00027 0.00000 -0.01706 -0.01706 3.13619 D47 -1.06652 0.00011 0.00000 -0.01619 -0.01620 -1.08272 D48 -0.02646 0.00001 0.00000 0.02538 0.02540 -0.00106 D49 3.13485 -0.00003 0.00000 0.02287 0.02288 -3.12546 D50 2.05804 0.00022 0.00000 0.02657 0.02657 2.08461 D51 -1.06383 0.00019 0.00000 0.02405 0.02405 -1.03978 D52 -2.12039 0.00021 0.00000 0.02641 0.02640 -2.09399 D53 1.04093 0.00018 0.00000 0.02389 0.02388 1.06480 D54 0.99931 -0.00039 0.00000 0.00129 0.00129 1.00061 D55 3.09667 -0.00049 0.00000 -0.00046 -0.00046 3.09621 D56 -1.09185 -0.00072 0.00000 -0.00453 -0.00454 -1.09639 D57 -1.14101 0.00068 0.00000 0.01405 0.01406 -1.12695 D58 0.95634 0.00058 0.00000 0.01230 0.01230 0.96865 D59 3.05101 0.00035 0.00000 0.00823 0.00823 3.05924 D60 3.07737 0.00020 0.00000 0.00911 0.00911 3.08648 D61 -1.10847 0.00010 0.00000 0.00736 0.00735 -1.10111 D62 0.98620 -0.00013 0.00000 0.00328 0.00328 0.98948 D63 2.35453 0.00009 0.00000 0.02594 0.02594 2.38047 D64 -0.81278 0.00027 0.00000 0.03885 0.03884 -0.77394 D65 -1.78041 0.00018 0.00000 0.02055 0.02056 -1.75985 D66 1.33547 0.00036 0.00000 0.03345 0.03345 1.36893 D67 0.29392 0.00017 0.00000 0.02378 0.02379 0.31771 D68 -2.87338 0.00035 0.00000 0.03669 0.03668 -2.83670 D69 -0.01264 -0.00002 0.00000 -0.00068 -0.00068 -0.01332 D70 -3.13596 -0.00007 0.00000 -0.00363 -0.00364 -3.13959 D71 3.09882 0.00007 0.00000 0.00411 0.00411 3.10294 D72 -0.02449 0.00003 0.00000 0.00115 0.00116 -0.02333 D73 2.85707 0.00000 0.00000 0.00123 0.00123 2.85831 D74 -0.28821 0.00004 0.00000 0.00342 0.00342 -0.28479 D75 -0.30373 0.00005 0.00000 0.00437 0.00437 -0.29937 D76 2.83417 0.00010 0.00000 0.00655 0.00655 2.84072 D77 3.12519 0.00006 0.00000 0.00300 0.00300 3.12819 D78 -0.03912 0.00013 0.00000 0.00647 0.00648 -0.03264 D79 -0.01275 0.00002 0.00000 0.00084 0.00084 -0.01191 D80 3.10612 0.00009 0.00000 0.00432 0.00432 3.11044 D81 -3.12825 -0.00007 0.00000 -0.00334 -0.00334 -3.13159 D82 0.00643 -0.00010 0.00000 -0.00463 -0.00463 0.00180 D83 0.00974 -0.00003 0.00000 -0.00122 -0.00121 0.00853 D84 -3.13876 -0.00006 0.00000 -0.00250 -0.00250 -3.14126 D85 0.00640 0.00001 0.00000 0.00051 0.00051 0.00690 D86 3.13742 0.00004 0.00000 0.00148 0.00148 3.13890 D87 -3.11272 -0.00007 0.00000 -0.00298 -0.00298 -3.11570 D88 0.01831 -0.00005 0.00000 -0.00201 -0.00201 0.01630 D89 3.14157 -0.00003 0.00000 -0.00140 -0.00140 3.14017 D90 0.00312 -0.00003 0.00000 -0.00151 -0.00151 0.00161 D91 0.01045 -0.00005 0.00000 -0.00232 -0.00232 0.00814 D92 -3.12799 -0.00005 0.00000 -0.00242 -0.00243 -3.13042 D93 3.13867 0.00002 0.00000 0.00103 0.00103 3.13969 D94 -0.00060 0.00006 0.00000 0.00266 0.00266 0.00206 D95 -0.00608 0.00002 0.00000 0.00114 0.00114 -0.00494 D96 3.13784 0.00006 0.00000 0.00277 0.00277 3.14061 D97 -0.00044 0.00001 0.00000 0.00023 0.00023 -0.00021 D98 -3.13505 0.00003 0.00000 0.00150 0.00150 -3.13355 D99 3.13881 -0.00003 0.00000 -0.00140 -0.00140 3.13741 D100 0.00419 -0.00000 0.00000 -0.00013 -0.00013 0.00407 D101 -3.12465 -0.00004 0.00000 -0.00224 -0.00224 -3.12689 D102 0.00978 0.00012 0.00000 0.00481 0.00481 0.01459 D103 -0.00169 -0.00000 0.00000 0.00015 0.00015 -0.00154 D104 3.13274 0.00016 0.00000 0.00719 0.00720 3.13994 D105 -0.01481 0.00009 0.00000 0.00403 0.00403 -0.01078 D106 3.12358 0.00005 0.00000 0.00219 0.00219 3.12577 D107 -3.13726 0.00004 0.00000 0.00153 0.00153 -3.13573 D108 0.00113 -0.00000 0.00000 -0.00031 -0.00031 0.00082 D109 -3.14030 -0.00002 0.00000 -0.00100 -0.00100 -3.14130 D110 0.00112 0.00000 0.00000 0.00005 0.00005 0.00117 D111 0.00855 -0.00019 0.00000 -0.00814 -0.00813 0.00041 D112 -3.13322 -0.00016 0.00000 -0.00710 -0.00709 -3.14031 D113 3.14153 0.00003 0.00000 0.00095 0.00096 -3.14070 D114 -0.00172 0.00004 0.00000 0.00176 0.00176 0.00004 D115 0.00011 -0.00000 0.00000 -0.00009 -0.00009 0.00002 D116 3.14004 0.00002 0.00000 0.00071 0.00072 3.14076 D117 -0.00069 -0.00000 0.00000 -0.00006 -0.00006 -0.00075 D118 -3.14108 -0.00002 0.00000 -0.00063 -0.00063 3.14148 D119 -3.14060 -0.00002 0.00000 -0.00089 -0.00089 -3.14148 D120 0.00220 -0.00003 0.00000 -0.00145 -0.00145 0.00075 D121 3.13851 -0.00004 0.00000 -0.00154 -0.00154 3.13697 D122 0.00006 0.00000 0.00000 0.00027 0.00027 0.00033 D123 -0.00426 -0.00002 0.00000 -0.00099 -0.00099 -0.00525 D124 3.14047 0.00002 0.00000 0.00082 0.00082 3.14130 Item Value Threshold Converged? Maximum Force 0.004612 0.000002 NO RMS Force 0.000704 0.000001 NO Maximum Displacement 0.214326 0.000006 NO RMS Displacement 0.053911 0.000004 NO Predicted change in Energy=-4.056098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.986889 7.930736 6.678213 2 9 0 -1.974828 10.864828 2.809729 3 9 0 2.378930 9.342506 -0.042037 4 8 0 1.049664 8.392596 4.473720 5 7 0 1.101151 11.171335 5.111206 6 7 0 2.094185 10.897094 5.985766 7 7 0 2.714916 12.559156 4.588198 8 7 0 -0.496288 7.380794 6.477703 9 7 0 3.808319 4.291784 11.966975 10 6 0 3.036606 11.754197 5.633938 11 6 0 1.490807 12.161243 4.286315 12 6 0 -0.126772 10.409499 5.124121 13 6 0 -0.074833 9.177055 4.178085 14 6 0 -1.377247 8.329212 4.364086 15 6 0 -1.391580 7.112371 3.429759 16 6 0 -1.490973 7.870521 5.791445 17 6 0 -2.193887 7.247901 8.036646 18 6 0 -0.868883 7.027448 7.757177 19 6 0 3.011616 4.756348 11.258213 20 6 0 0.128390 6.453120 8.670734 21 6 0 -0.101487 6.392656 10.053787 22 6 0 0.837847 5.835107 10.905167 23 6 0 2.038907 5.330868 10.383296 24 6 0 2.284575 5.394743 9.004394 25 6 0 1.335570 5.951295 8.161684 26 6 0 0.062385 9.645851 2.732381 27 6 0 1.172635 9.273914 1.971665 28 6 0 1.299623 9.717916 0.663830 29 6 0 0.354015 10.534466 0.061972 30 6 0 -0.756876 10.914421 0.807999 31 6 0 -0.881598 10.468645 2.114067 32 1 0 3.984503 11.802909 6.153576 33 1 0 0.858097 12.555812 3.503492 34 1 0 0.871390 7.969394 5.334420 35 1 0 -2.236335 8.966044 4.136465 36 1 0 -2.739922 7.029677 8.943344 37 1 0 -1.014905 6.800491 10.474309 38 1 0 0.652617 5.794938 11.973245 39 1 0 3.213691 5.005619 8.601362 40 1 0 1.520181 5.994957 7.094184 41 1 0 1.931121 8.637975 2.410427 42 1 0 0.487432 10.862655 -0.962797 43 1 0 -1.528419 11.551631 0.390073 44 1 0 -0.955320 11.064467 4.850364 45 1 0 -0.273379 10.076808 6.153090 46 1 0 -0.509337 6.492249 3.604320 47 1 0 -2.284984 6.508136 3.605862 48 1 0 -1.393787 7.429624 2.383985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.959671 0.000000 3 F 8.714750 5.422660 0.000000 4 O 4.622430 4.245980 4.802222 0.000000 5 N 5.446931 3.853880 5.615447 2.851390 0.000000 6 N 5.924194 5.161891 6.231551 3.106415 1.351362 7 N 7.635510 5.294091 5.647903 4.488473 2.191763 8 N 2.558463 5.270541 7.390683 2.725739 4.334434 9 N 9.348145 12.669050 13.106078 8.976397 10.082586 10 C 7.210538 5.820790 6.202054 4.073623 2.087813 11 C 6.608186 3.983920 5.241056 3.799003 1.346178 12 C 4.091422 2.996506 5.840052 2.423823 1.445114 13 C 4.035347 2.886339 4.884440 1.402594 2.496158 14 C 2.846913 3.033558 5.877886 2.430213 3.844256 15 C 3.710416 3.847798 5.589599 2.947627 5.051352 16 C 1.740042 4.253306 7.153488 2.909260 4.251729 17 C 1.714776 6.360095 9.516467 4.952312 5.899899 18 C 2.542841 6.358132 8.759881 4.040487 5.296602 19 C 8.187502 11.556601 12.211830 7.943608 9.087773 20 C 3.982267 7.631387 9.451235 4.714365 5.989829 21 C 4.699546 8.717001 10.806467 6.038381 6.979341 22 C 6.073499 9.937069 11.598191 6.924530 7.881284 23 C 6.763547 10.202632 11.175707 6.728735 7.923722 24 C 6.295292 9.297216 9.870747 5.571278 7.065863 25 C 4.980212 7.984044 8.938117 4.432016 6.050552 26 C 5.273451 2.375315 3.627092 2.361700 3.010804 27 C 6.423190 3.624897 2.348371 2.655584 3.669065 28 C 7.598750 4.079499 1.343163 4.041561 4.683051 29 C 7.855934 3.617018 2.351992 4.953288 5.143791 30 C 6.952320 2.343670 3.609260 4.802155 4.694237 31 C 5.630689 1.355012 4.067926 3.688864 3.661681 32 H 7.991825 6.897459 6.856899 4.802648 3.130358 33 H 6.801036 3.371379 5.020861 4.279066 2.135555 34 H 4.085779 4.781062 5.750165 0.975544 3.217924 35 H 2.845291 2.331093 6.237168 3.352666 4.117309 36 H 2.450248 7.274268 10.596645 6.016314 6.825866 37 H 4.424535 8.728463 11.339024 6.542500 7.234973 38 H 6.770893 10.797096 12.646438 7.946594 8.728941 39 H 7.120534 9.736225 9.706377 5.761255 7.393245 40 H 4.922799 7.367990 7.929008 3.582860 5.559017 41 H 6.549886 4.513840 2.590651 2.257069 3.794861 42 H 8.891124 4.504962 2.595461 5.997750 6.112728 43 H 7.401265 2.554548 4.509361 5.770805 5.417413 44 H 4.157953 2.289857 6.165871 3.361653 2.075701 45 H 3.499216 3.833271 6.778904 2.721634 2.042754 46 H 4.201943 4.679581 5.455453 2.607232 5.172835 47 H 3.457716 4.439683 6.564519 3.927371 5.956290 48 H 4.607546 3.509913 4.876278 3.356302 5.259548 6 7 8 9 10 6 N 0.000000 7 N 2.258529 0.000000 8 N 4.395101 6.379459 0.000000 9 N 9.074317 11.135139 7.629137 0.000000 10 C 1.321577 1.358313 5.685062 9.817867 0.000000 11 C 2.202333 1.322087 5.621691 11.237961 2.090758 12 C 2.431631 3.603253 3.337930 9.986792 3.474922 13 C 3.306188 4.403351 2.948291 9.980559 4.294440 14 C 4.612451 5.889690 2.478500 10.049619 5.729323 15 C 5.745247 6.919015 3.188033 10.386467 6.783346 16 C 4.695877 6.412535 1.303910 8.889715 5.967136 17 C 5.992519 8.012339 2.308638 7.759677 7.310115 18 C 5.185733 7.313401 1.378671 6.861667 6.488694 19 C 8.145498 10.269418 6.484319 1.163141 8.977917 20 C 5.551784 7.787226 2.461745 5.392444 6.766185 21 C 6.454435 8.708071 3.731041 4.833273 7.624225 22 C 7.169561 9.414899 4.875603 3.511835 8.225328 23 C 7.093955 9.289150 5.087541 2.592017 8.050526 24 C 6.278872 8.427147 4.249914 3.509301 7.236587 25 C 5.456284 7.637815 2.869662 4.832050 6.554135 26 C 4.034641 4.355149 4.412486 11.312638 4.659414 27 C 4.426847 4.474114 5.164648 11.474958 4.799836 28 C 5.508610 5.047412 6.518324 12.786616 5.644955 29 C 6.184741 5.491808 7.199324 13.879207 6.303240 30 C 5.910847 5.389657 6.685803 13.755837 6.195596 31 C 4.901929 4.840091 5.359534 12.539088 5.421665 32 H 2.102847 2.152712 6.303780 9.499665 1.082084 33 H 3.231245 2.150436 6.120547 12.191329 3.150759 34 H 3.238966 5.002135 1.877256 8.132721 4.370652 35 H 5.089427 6.134281 3.319966 10.940906 6.149807 36 H 6.860960 8.904925 3.352098 7.714782 8.163426 37 H 6.826098 9.039916 4.071680 5.637832 8.023910 38 H 7.997501 10.224806 5.834031 3.495420 9.021252 39 H 6.542485 8.567975 4.890331 3.491489 7.374298 40 H 5.058558 7.127136 2.523240 5.646279 6.131941 41 H 4.232405 4.553316 4.900567 10.664936 4.617787 42 H 7.131996 6.217182 8.273578 14.878966 7.128116 43 H 6.698019 6.053533 7.451202 14.670065 6.955473 44 H 3.258318 3.971582 4.053194 10.918225 4.126159 45 H 2.511220 4.188180 2.724619 9.161223 3.746886 46 H 5.643781 6.940547 3.007659 9.665309 6.661918 47 H 6.641085 7.910678 3.494056 10.580584 7.742968 48 H 6.096074 6.931962 4.191231 11.346438 6.992318 11 12 13 14 15 11 C 0.000000 12 C 2.527268 0.000000 13 C 3.371693 1.554541 0.000000 14 C 4.787090 2.543410 1.565157 0.000000 15 C 5.876474 3.916843 2.560613 1.534235 0.000000 16 C 5.437528 2.958508 2.513049 1.503557 2.482384 17 C 7.196032 4.769850 4.806301 3.914567 4.678191 18 C 6.631053 4.349940 4.249850 3.669617 4.359698 19 C 10.283613 8.912613 8.899272 8.919443 9.285670 20 C 7.325433 5.319445 5.257853 4.932938 5.496611 21 C 8.311180 6.359030 6.502112 6.144144 6.786757 22 C 9.179082 7.434785 7.566719 7.342543 7.904648 23 C 9.172111 7.625062 7.600375 7.542617 7.955732 24 C 8.287090 6.783722 6.570080 6.599433 6.894992 25 C 7.321614 5.589347 5.316373 5.237902 5.583596 26 C 3.283640 2.517808 1.525994 2.543332 3.003144 27 C 3.714230 3.593883 2.536503 3.621884 3.656982 28 C 4.373647 4.733612 3.812040 4.773471 4.656373 29 C 4.667309 5.086465 4.355326 5.135036 5.108800 30 C 4.324965 4.391001 3.852415 4.440036 4.661766 31 C 3.634811 3.103818 2.565004 3.144110 3.640839 32 H 3.135856 4.461385 5.222632 6.634547 7.636924 33 H 1.081119 2.864099 3.569514 4.858140 5.890462 34 H 4.365065 2.644742 1.921170 2.475355 3.079489 35 H 4.911551 2.740307 2.172176 1.093342 2.156188 36 H 8.119110 5.730463 5.866994 4.951290 5.676660 37 H 8.561980 6.514462 6.795162 6.308970 7.061503 38 H 10.016052 8.295307 8.528331 8.272980 8.882878 39 H 8.531759 7.242362 6.912355 7.076545 7.238259 40 H 6.775549 5.107032 4.601462 4.614897 4.811961 41 H 4.015750 3.838926 2.727467 3.854532 3.795636 42 H 5.499660 6.134588 5.439306 6.186359 6.073703 43 H 4.966694 5.067573 4.701123 5.118556 5.381956 44 H 2.739453 1.091063 2.188502 2.810001 4.222263 45 H 3.307880 1.091308 2.179362 2.733706 4.177893 46 H 6.050056 4.219123 2.779602 2.169089 1.092417 47 H 6.832073 4.709949 3.512169 2.171453 1.092832 48 H 5.859006 4.241854 2.830539 2.174933 1.092840 16 17 18 19 20 16 C 0.000000 17 C 2.433655 0.000000 18 C 2.227526 1.371984 0.000000 19 C 7.736727 6.609356 5.698545 0.000000 20 C 3.594672 2.535097 1.469351 4.229312 0.000000 21 C 4.720415 3.029594 2.503253 3.717466 1.403330 22 C 5.976325 4.406337 3.774181 2.452271 2.424450 23 C 6.324159 5.205605 4.269675 1.428886 2.800428 24 C 5.541416 4.942404 3.763718 2.452720 2.425000 25 C 4.158221 3.762165 2.486230 3.718269 1.402941 26 C 3.862976 6.243089 5.742113 10.261336 6.742545 27 C 4.863645 7.226494 6.533495 10.489530 7.343355 28 C 6.123130 8.524319 7.890285 11.823241 8.725892 29 C 6.582359 8.993818 8.544638 12.876541 9.529904 30 C 5.885487 8.231750 7.963176 12.701589 9.083474 31 C 4.543643 6.868205 6.609591 11.463109 7.754637 32 H 6.750974 7.903579 6.995135 8.755447 7.058748 33 H 5.718811 7.618268 7.186035 11.207363 8.029676 34 H 2.408196 4.149519 3.128188 7.070754 3.739268 35 H 2.120069 4.262069 4.328699 9.797032 5.697921 36 H 3.493044 1.080683 2.215352 6.603547 2.938358 37 H 4.827092 2.744517 2.730501 4.583219 2.163486 38 H 6.864232 5.070552 4.648578 2.674849 3.408020 39 H 6.183621 5.881211 4.633341 2.676160 3.408688 40 H 3.779143 4.031427 2.685744 4.593220 2.152326 41 H 4.871447 7.113533 6.246724 9.722028 6.871308 42 H 7.647662 10.062102 9.622180 13.892860 10.600840 43 H 6.536573 8.799717 8.670493 13.597951 9.864541 44 H 3.372513 5.123731 4.975395 9.827995 6.085571 45 H 2.545785 3.903697 3.496615 8.072222 4.430695 46 H 2.765277 4.801483 4.202610 8.601892 5.106543 47 H 2.695054 4.493039 4.416836 9.470016 5.610733 48 H 3.437240 5.711897 5.413729 10.261867 6.541697 21 22 23 24 25 21 C 0.000000 22 C 1.384939 0.000000 23 C 2.411899 1.403264 0.000000 24 C 2.791119 2.428967 1.402071 0.000000 25 C 2.416606 2.790686 2.411468 1.385829 0.000000 26 C 8.013308 9.050830 9.003456 7.896087 6.689399 27 C 8.674430 9.578358 9.330251 8.108247 7.027281 28 C 10.059411 10.962409 10.689282 9.445897 8.390860 29 C 10.825823 11.827635 11.681012 10.493366 9.358111 30 C 10.313122 11.414699 11.431482 10.339157 9.115241 31 C 8.958873 10.085118 10.163969 9.123911 7.867398 32 H 7.821623 8.251892 7.972653 7.216752 6.729838 33 H 9.044979 9.997653 10.046185 9.141973 8.096071 34 H 5.070011 5.965696 5.815159 4.700493 3.504512 35 H 6.796661 8.066516 8.397327 7.542516 6.168436 36 H 2.932613 4.251609 5.272250 5.284156 4.287602 37 H 1.085127 2.133142 3.390257 3.875996 3.405011 38 H 2.147152 1.084765 2.159884 3.411381 3.875419 39 H 3.876057 3.411774 2.158980 1.084947 2.148246 40 H 3.398120 3.874884 3.395343 2.143236 1.084225 41 H 8.221551 9.011766 8.632220 7.356894 6.375726 42 H 11.903480 12.893703 12.717766 11.509678 10.396967 43 H 11.047105 12.200207 12.299928 11.254009 9.998206 44 H 7.044888 8.198920 8.511926 7.739422 6.508267 45 H 5.368236 6.465994 6.765002 6.049363 4.862409 46 H 6.463117 7.453127 7.334635 6.178290 4.946299 47 H 6.808577 7.967740 8.124999 7.159934 5.845852 48 H 7.846732 8.951716 8.954170 7.842252 6.558708 26 27 28 29 30 26 C 0.000000 27 C 1.396310 0.000000 28 C 2.411401 1.386973 0.000000 29 C 2.829447 2.430238 1.386780 0.000000 30 C 2.446161 2.787184 2.383609 1.391043 0.000000 31 C 1.396570 2.380659 2.724795 2.396282 1.385671 32 H 5.633870 5.638333 6.457019 7.203960 7.200367 33 H 3.113783 3.635420 4.038846 4.022935 3.545135 34 H 3.199313 3.619481 5.005509 5.886083 5.640294 35 H 2.778075 4.049966 5.012734 5.076550 4.130818 36 H 7.298859 8.303554 9.596608 10.036671 9.230793 37 H 8.318297 9.121300 10.493517 11.145998 10.508498 38 H 10.028533 10.602137 11.987963 12.823055 12.363596 39 H 8.118338 8.144762 9.427291 10.567264 10.555371 40 H 5.871926 6.092007 7.433607 8.450981 8.300737 41 H 2.147474 1.082697 2.148409 3.405757 3.869794 42 H 3.913517 3.406562 2.148487 1.084278 2.164879 43 H 3.413072 3.871062 3.381608 2.164679 1.084425 44 H 2.744822 4.002647 4.942169 4.992391 4.050013 45 H 3.464060 4.496656 5.721461 6.140423 5.431884 46 H 3.321498 3.637617 4.724801 5.443632 5.237966 47 H 4.014768 4.719667 5.639826 5.977860 5.438612 48 H 2.674599 3.187152 3.930607 4.252834 3.877266 31 32 33 34 35 31 C 0.000000 32 H 6.463501 0.000000 33 H 3.051771 4.167040 0.000000 34 H 4.437330 5.005829 4.938390 0.000000 35 H 2.860632 7.128490 4.781485 3.476544 0.000000 36 H 7.868855 8.705426 8.548443 5.191240 5.206649 37 H 9.130540 8.287761 9.231692 5.598473 6.808067 38 H 11.018201 9.003651 10.839204 6.989286 8.934041 39 H 9.418124 7.265601 9.409703 4.994322 8.082268 40 H 7.112243 6.378866 7.508411 2.723252 5.629109 41 H 3.369061 5.314541 4.206616 3.181158 4.522668 42 H 3.390660 7.984757 4.790815 6.940700 6.084284 43 H 2.136209 7.979563 4.049348 6.560341 4.606719 44 H 2.801385 5.161930 2.706780 3.626383 2.560084 45 H 4.103313 4.594452 3.800798 2.534148 3.025519 46 H 4.262764 7.409212 6.216658 2.661130 3.063553 47 H 4.458764 8.592551 6.816437 3.884054 2.514998 48 H 3.093678 7.890592 5.709823 3.758649 2.478237 36 37 38 39 40 36 H 0.000000 37 H 2.317771 0.000000 38 H 4.713195 2.457352 0.000000 39 H 6.297561 4.960900 4.307171 0.000000 40 H 4.757995 4.301255 4.959629 2.473530 0.000000 41 H 8.190499 8.779613 10.058078 7.291548 5.393700 42 H 11.101313 12.229700 13.894251 11.541685 9.469740 43 H 9.750602 11.159249 13.117405 11.522289 9.225816 44 H 6.018040 7.057888 9.004934 8.255924 6.071471 45 H 4.811897 5.473302 7.284647 6.623492 4.556755 46 H 5.811154 6.895459 8.477930 6.406359 4.067603 47 H 5.382163 6.991003 8.896699 7.579446 5.187583 48 H 6.707997 8.123589 9.940518 8.109281 5.721491 41 42 43 44 45 41 H 0.000000 42 H 4.290929 0.000000 43 H 4.953750 2.523609 0.000000 44 H 4.491403 5.992921 4.523270 0.000000 45 H 4.575761 7.199461 6.079687 1.771330 0.000000 46 H 3.461988 6.399418 6.080070 4.759906 4.404653 47 H 4.872455 6.893531 6.029140 4.906826 4.823934 48 H 3.537772 5.150304 4.580911 4.414449 4.740153 46 47 48 46 H 0.000000 47 H 1.775718 0.000000 48 H 1.774864 1.770976 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298772 0.0729141 0.0658667 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.9057844260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.043138 -0.016422 0.021434 Rot= 0.999999 0.000654 0.000458 -0.000832 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1650 1456. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2840 2415. Error on total polarization charges = 0.01024 SCF Done: E(RAPF) = -1794.20911308 A.U. after 11 cycles NFock= 11 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 0.000999514 -0.000482362 -0.000509714 2 9 0.000036788 -0.000600610 -0.000225495 3 9 0.000841568 -0.000309580 -0.000458256 4 8 0.002711724 0.002465492 -0.003361909 5 7 0.002686593 0.000748311 0.001032419 6 7 -0.000414506 -0.001283799 0.001211934 7 7 0.000733898 0.001404626 -0.000599205 8 7 -0.001028268 -0.001082596 0.001204317 9 7 -0.000124072 -0.000196511 0.000192123 10 6 -0.002422698 -0.000147701 -0.001566296 11 6 -0.000064256 -0.000500954 0.000504261 12 6 -0.000372769 -0.000157324 -0.000445827 13 6 -0.000291524 0.000184140 0.000065756 14 6 0.000586816 -0.000000515 -0.000555815 15 6 -0.000260108 -0.000007808 -0.000110443 16 6 -0.002678919 0.001202649 0.000142473 17 6 0.000475974 0.000051127 -0.000216240 18 6 0.000188533 -0.000312535 0.000909448 19 6 0.000426277 0.000316952 -0.000297552 20 6 0.000180033 -0.000094642 -0.000024645 21 6 -0.000121197 0.000095675 -0.000285475 22 6 0.000410718 -0.000215382 0.000063596 23 6 -0.000551136 0.000015134 0.000120886 24 6 0.000343623 -0.000208079 0.000228972 25 6 -0.000447342 0.000281316 0.000106765 26 6 0.000006109 -0.000428629 0.000326420 27 6 -0.000093040 -0.000193109 0.000101008 28 6 -0.001261596 0.000462318 0.000871612 29 6 0.000476227 -0.000156257 -0.000317554 30 6 -0.000082797 -0.000022556 0.000106850 31 6 -0.000572557 0.000053908 0.000267406 32 1 -0.000218725 -0.000064985 -0.000092912 33 1 0.000314569 0.000269021 0.000072795 34 1 -0.000633785 -0.001432825 0.001931607 35 1 -0.000138732 0.000149316 -0.000148856 36 1 -0.000007304 0.000057427 -0.000110238 37 1 0.000021812 -0.000054687 -0.000018766 38 1 0.000001341 0.000000687 -0.000084779 39 1 -0.000101114 0.000027280 0.000035814 40 1 0.000088586 -0.000152423 0.000053720 41 1 0.000077464 -0.000074242 0.000038738 42 1 -0.000123590 0.000040848 0.000046370 43 1 0.000033525 0.000005328 -0.000050831 44 1 0.000374092 0.000304053 0.000015320 45 1 0.000195386 0.000084089 -0.000218540 46 1 -0.000070031 0.000000434 -0.000005878 47 1 -0.000095750 -0.000087816 -0.000014002 48 1 -0.000035354 0.000047799 0.000068618 ------------------------------------------------------------------- Cartesian Forces: Max 0.003361909 RMS 0.000738688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002882633 RMS 0.000596053 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= -2.16D-04 DEPred=-4.06D-04 R= 5.34D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 5.0454D-01 6.6502D-01 Trust test= 5.34D-01 RLast= 2.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00222 0.00253 0.00313 0.00484 0.00734 Eigenvalues --- 0.01077 0.01168 0.01269 0.01364 0.01478 Eigenvalues --- 0.01690 0.01694 0.01705 0.01718 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 0.04193 0.04386 Eigenvalues --- 0.04653 0.05155 0.05386 0.05568 0.05611 Eigenvalues --- 0.05834 0.06575 0.07206 0.09560 0.12744 Eigenvalues --- 0.15384 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16395 Eigenvalues --- 0.17276 0.17560 0.18716 0.21985 0.22107 Eigenvalues --- 0.22366 0.22857 0.23432 0.23528 0.23667 Eigenvalues --- 0.23821 0.24430 0.24524 0.24717 0.24992 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25928 0.27228 0.29029 0.29246 Eigenvalues --- 0.30415 0.31127 0.33073 0.33929 0.34396 Eigenvalues --- 0.34491 0.34518 0.34554 0.34580 0.34853 Eigenvalues --- 0.35331 0.35414 0.35424 0.35450 0.35486 Eigenvalues --- 0.35499 0.35666 0.35796 0.35827 0.35925 Eigenvalues --- 0.36071 0.38681 0.40963 0.41599 0.42349 Eigenvalues --- 0.42850 0.43074 0.44697 0.45363 0.45616 Eigenvalues --- 0.46621 0.46627 0.46884 0.46910 0.47443 Eigenvalues --- 0.47688 0.48010 0.48126 0.48920 0.51689 Eigenvalues --- 0.52268 0.53619 0.54194 0.56424 0.58948 Eigenvalues --- 0.61858 0.63878 1.26055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.19705919D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.95121 0.04879 Iteration 1 RMS(Cart)= 0.05889317 RMS(Int)= 0.00064958 Iteration 2 RMS(Cart)= 0.00111919 RMS(Int)= 0.00000839 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28820 -0.00103 0.00008 -0.00308 -0.00299 3.28521 R2 3.24046 0.00016 0.00013 -0.00134 -0.00122 3.23924 R3 2.56060 -0.00032 0.00016 -0.00221 -0.00206 2.55855 R4 2.53821 0.00100 -0.00029 0.00451 0.00422 2.54243 R5 2.65052 0.00079 -0.00027 0.00421 0.00394 2.65446 R6 1.84351 0.00244 -0.00013 0.00461 0.00448 1.84799 R7 2.55370 -0.00115 -0.00014 0.00022 0.00008 2.55378 R8 2.54391 0.00022 0.00026 -0.00274 -0.00247 2.54143 R9 2.73087 0.00074 -0.00029 0.00461 0.00432 2.73519 R10 2.49742 0.00001 -0.00003 0.00032 0.00029 2.49771 R11 2.56684 -0.00001 -0.00004 0.00042 0.00038 2.56722 R12 2.49838 -0.00075 -0.00037 0.00345 0.00309 2.50147 R13 2.46403 0.00125 -0.00007 0.00210 0.00204 2.46607 R14 2.60531 0.00033 -0.00005 0.00105 0.00100 2.60631 R15 2.19802 0.00011 -0.00006 0.00078 0.00072 2.19874 R16 2.04484 -0.00024 -0.00006 0.00028 0.00022 2.04506 R17 2.04302 -0.00014 0.00002 -0.00048 -0.00046 2.04255 R18 2.93766 0.00044 0.00002 0.00082 0.00084 2.93850 R19 2.06181 -0.00011 0.00009 -0.00129 -0.00120 2.06061 R20 2.06227 -0.00026 0.00005 -0.00106 -0.00101 2.06126 R21 2.95772 0.00204 0.00017 0.00323 0.00339 2.96111 R22 2.88371 -0.00110 -0.00011 -0.00118 -0.00129 2.88242 R23 2.89928 0.00008 0.00000 0.00018 0.00018 2.89946 R24 2.84131 0.00181 0.00003 0.00344 0.00347 2.84478 R25 2.06612 0.00023 0.00008 -0.00048 -0.00040 2.06572 R26 2.06437 -0.00006 -0.00003 0.00025 0.00022 2.06459 R27 2.06515 0.00012 0.00005 -0.00035 -0.00030 2.06485 R28 2.06517 -0.00005 -0.00001 -0.00003 -0.00004 2.06513 R29 2.59267 -0.00055 -0.00002 -0.00051 -0.00054 2.59213 R30 2.04219 -0.00010 -0.00003 0.00019 0.00016 2.04235 R31 2.77667 0.00022 0.00002 0.00012 0.00015 2.77682 R32 2.70020 0.00009 0.00012 -0.00122 -0.00110 2.69910 R33 2.65191 -0.00013 -0.00012 0.00121 0.00109 2.65300 R34 2.65117 -0.00017 -0.00014 0.00141 0.00127 2.65244 R35 2.61716 0.00025 0.00002 0.00014 0.00016 2.61732 R36 2.05059 -0.00005 0.00004 -0.00052 -0.00048 2.05011 R37 2.65179 -0.00034 -0.00012 0.00089 0.00077 2.65256 R38 2.04991 -0.00008 0.00001 -0.00024 -0.00023 2.04968 R39 2.64953 -0.00018 -0.00010 0.00088 0.00078 2.65032 R40 2.61884 0.00029 0.00003 0.00004 0.00007 2.61891 R41 2.05025 -0.00011 -0.00001 -0.00013 -0.00014 2.05012 R42 2.04889 -0.00004 0.00000 -0.00011 -0.00011 2.04878 R43 2.63864 -0.00038 -0.00007 0.00026 0.00019 2.63883 R44 2.63913 -0.00006 -0.00001 0.00004 0.00003 2.63917 R45 2.62100 -0.00026 0.00001 -0.00052 -0.00051 2.62049 R46 2.04600 0.00011 0.00001 0.00012 0.00013 2.04613 R47 2.62064 -0.00011 0.00001 -0.00029 -0.00028 2.62035 R48 2.62869 0.00022 0.00002 0.00016 0.00017 2.62886 R49 2.04899 -0.00005 -0.00001 0.00003 0.00002 2.04901 R50 2.61854 0.00007 -0.00003 0.00045 0.00042 2.61896 R51 2.04927 -0.00000 0.00001 -0.00014 -0.00013 2.04914 A1 1.56317 0.00074 -0.00004 0.00220 0.00216 1.56533 A2 1.85676 0.00002 0.00046 -0.00521 -0.00475 1.85201 A3 1.91037 0.00097 0.00014 0.00088 0.00102 1.91139 A4 2.10788 -0.00037 -0.00036 0.00329 0.00293 2.11080 A5 2.26411 -0.00060 0.00022 -0.00401 -0.00379 2.26031 A6 1.79273 -0.00178 -0.00042 -0.00014 -0.00056 1.79216 A7 1.78924 -0.00156 -0.00027 -0.00116 -0.00143 1.78781 A8 1.95901 0.00104 0.00018 0.00109 0.00127 1.96028 A9 2.00469 0.00201 0.00048 0.00026 0.00074 2.00544 A10 2.12472 -0.00106 -0.00024 -0.00044 -0.00068 2.12404 A11 2.15375 -0.00095 -0.00025 0.00016 -0.00009 2.15367 A12 1.92773 0.00036 0.00007 0.00017 0.00023 1.92797 A13 2.14441 0.00021 0.00008 0.00012 0.00020 2.14461 A14 2.21100 -0.00057 -0.00015 -0.00034 -0.00050 2.21049 A15 1.96505 0.00099 0.00019 0.00073 0.00092 1.96598 A16 1.90345 -0.00056 0.00019 -0.00338 -0.00320 1.90025 A17 1.85802 -0.00042 -0.00034 0.00080 0.00045 1.85847 A18 1.92687 0.00019 -0.00013 0.00443 0.00431 1.93118 A19 1.91410 -0.00042 -0.00007 -0.00160 -0.00167 1.91243 A20 1.89395 0.00019 0.00015 -0.00122 -0.00107 1.89288 A21 1.91976 -0.00085 0.00015 -0.00221 -0.00207 1.91769 A22 1.91678 0.00215 0.00039 0.00882 0.00921 1.92599 A23 1.87487 -0.00082 -0.00037 -0.00227 -0.00264 1.87224 A24 1.90640 -0.00010 0.00020 -0.00056 -0.00036 1.90604 A25 1.91346 0.00131 -0.00004 0.00184 0.00179 1.91525 A26 1.93245 -0.00170 -0.00034 -0.00563 -0.00596 1.92649 A27 1.94447 -0.00063 -0.00005 0.00247 0.00237 1.94684 A28 1.91879 0.00288 0.00055 0.01100 0.01154 1.93033 A29 1.88976 -0.00092 -0.00027 -0.00495 -0.00519 1.88457 A30 1.91289 -0.00110 -0.00005 0.00125 0.00114 1.91402 A31 1.90482 0.00053 -0.00003 -0.00456 -0.00459 1.90022 A32 1.89220 -0.00079 -0.00016 -0.00564 -0.00579 1.88641 A33 1.92343 0.00005 -0.00018 0.00235 0.00217 1.92560 A34 1.92626 0.00006 0.00020 -0.00206 -0.00186 1.92440 A35 1.93107 -0.00011 -0.00005 0.00008 0.00003 1.93110 A36 1.89718 -0.00004 0.00006 -0.00078 -0.00072 1.89646 A37 1.89582 0.00004 -0.00011 0.00149 0.00138 1.89720 A38 1.88921 0.00000 0.00008 -0.00110 -0.00102 1.88819 A39 1.98297 -0.00119 -0.00008 -0.00201 -0.00213 1.98084 A40 2.13918 -0.00062 -0.00021 0.00055 0.00030 2.13947 A41 2.16098 0.00181 0.00029 0.00128 0.00153 2.16251 A42 1.92755 0.00021 0.00005 -0.00033 -0.00029 1.92726 A43 2.10761 -0.00018 0.00009 -0.00146 -0.00137 2.10624 A44 2.24775 -0.00003 -0.00014 0.00176 0.00162 2.24938 A45 1.99200 -0.00079 -0.00011 -0.00093 -0.00105 1.99096 A46 2.08720 0.00063 0.00004 0.00119 0.00124 2.08844 A47 2.20388 0.00017 0.00006 -0.00024 -0.00017 2.20371 A48 2.11580 -0.00018 0.00008 -0.00140 -0.00132 2.11448 A49 2.09235 0.00037 0.00003 0.00067 0.00070 2.09305 A50 2.07504 -0.00019 -0.00011 0.00072 0.00062 2.07565 A51 2.10843 0.00010 0.00006 -0.00044 -0.00037 2.10805 A52 2.09859 -0.00004 -0.00013 0.00138 0.00125 2.09984 A53 2.07601 -0.00005 0.00007 -0.00092 -0.00085 2.07516 A54 2.09042 0.00004 0.00012 -0.00127 -0.00115 2.08927 A55 2.09946 -0.00003 0.00014 -0.00165 -0.00151 2.09794 A56 2.09327 -0.00001 -0.00025 0.00292 0.00267 2.09594 A57 2.09372 0.00013 0.00009 -0.00063 -0.00054 2.09318 A58 2.09581 -0.00010 0.00016 -0.00207 -0.00191 2.09390 A59 2.09365 -0.00004 -0.00024 0.00270 0.00245 2.09610 A60 2.09019 -0.00000 0.00018 -0.00214 -0.00196 2.08823 A61 2.09330 0.00000 -0.00024 0.00284 0.00259 2.09589 A62 2.09969 -0.00000 0.00006 -0.00070 -0.00064 2.09906 A63 2.10860 0.00009 -0.00001 0.00045 0.00043 2.10903 A64 2.08215 0.00011 -0.00014 0.00214 0.00199 2.08414 A65 2.09241 -0.00020 0.00016 -0.00259 -0.00244 2.08998 A66 2.10111 -0.00030 -0.00016 0.00113 0.00095 2.10206 A67 2.14082 -0.00003 0.00005 -0.00058 -0.00055 2.14027 A68 2.04113 0.00033 0.00011 -0.00038 -0.00029 2.04084 A69 2.09584 -0.00018 -0.00001 -0.00053 -0.00054 2.09530 A70 2.08599 0.00009 -0.00011 0.00163 0.00152 2.08751 A71 2.10135 0.00008 0.00012 -0.00110 -0.00098 2.10038 A72 2.07104 -0.00022 0.00011 -0.00184 -0.00173 2.06931 A73 2.07649 -0.00001 -0.00002 0.00027 0.00025 2.07674 A74 2.13565 0.00022 -0.00009 0.00157 0.00149 2.13714 A75 2.06306 -0.00013 0.00008 -0.00119 -0.00112 2.06194 A76 2.09959 0.00020 -0.00016 0.00259 0.00242 2.10202 A77 2.12053 -0.00007 0.00009 -0.00139 -0.00131 2.11923 A78 2.08232 -0.00004 -0.00002 0.00019 0.00017 2.08249 A79 2.11999 -0.00004 0.00010 -0.00142 -0.00132 2.11867 A80 2.08087 0.00008 -0.00008 0.00123 0.00114 2.08202 A81 2.08323 -0.00007 0.00009 -0.00121 -0.00113 2.08210 A82 2.05157 0.00029 -0.00001 0.00088 0.00086 2.05243 A83 2.14837 -0.00021 -0.00008 0.00035 0.00028 2.14865 A84 3.14590 -0.00041 -0.00030 -0.01233 -0.01264 3.13327 A85 3.13677 0.00036 0.00038 0.00955 0.00993 3.14670 D1 -0.00346 0.00022 0.00014 0.00901 0.00914 0.00569 D2 3.12651 -0.00019 -0.00042 -0.00671 -0.00712 3.11940 D3 0.00927 -0.00015 -0.00009 -0.00625 -0.00635 0.00292 D4 -3.10934 -0.00007 0.00012 -0.00518 -0.00506 -3.11441 D5 1.23680 0.00031 -0.00255 0.04422 0.04167 1.27848 D6 -0.86187 -0.00039 -0.00314 0.04074 0.03760 -0.82427 D7 -2.96474 0.00092 -0.00273 0.04383 0.04111 -2.92363 D8 0.00363 -0.00004 0.00003 -0.00208 -0.00206 0.00158 D9 3.10562 0.00003 0.00002 0.00160 0.00164 3.10726 D10 -0.00364 -0.00005 -0.00013 0.00095 0.00082 -0.00282 D11 -3.13574 0.00011 -0.00030 0.00693 0.00664 -3.12910 D12 -3.10099 -0.00014 -0.00010 -0.00341 -0.00350 -3.10449 D13 0.05010 0.00002 -0.00027 0.00258 0.00232 0.05241 D14 -1.58577 0.00034 -0.00046 0.01481 0.01434 -1.57143 D15 2.55238 -0.00017 -0.00057 0.01107 0.01050 2.56288 D16 0.51214 0.00012 -0.00066 0.01379 0.01313 0.52526 D17 1.50727 0.00047 -0.00048 0.01951 0.01902 1.52630 D18 -0.63777 -0.00004 -0.00059 0.01577 0.01518 -0.62259 D19 -2.67801 0.00025 -0.00068 0.01849 0.01781 -2.66020 D20 -0.00259 0.00012 0.00008 0.00263 0.00271 0.00012 D21 3.13244 0.00001 0.00002 0.00019 0.00020 3.13264 D22 0.00051 -0.00014 -0.00015 -0.00210 -0.00225 -0.00174 D23 -3.13440 -0.00003 -0.00009 0.00040 0.00031 -3.13409 D24 0.00189 0.00010 0.00016 0.00062 0.00078 0.00267 D25 3.13354 -0.00006 0.00034 -0.00565 -0.00531 3.12823 D26 -0.00342 -0.00022 -0.00015 -0.00912 -0.00926 -0.01268 D27 -3.13323 0.00022 0.00043 0.00683 0.00726 -3.12597 D28 0.01094 0.00010 0.00008 0.00418 0.00426 0.01520 D29 3.13833 0.00010 -0.00006 0.00548 0.00542 -3.13944 D30 0.93411 -0.00111 -0.00303 0.00353 0.00051 0.93461 D31 3.03905 0.00095 -0.00232 0.01266 0.01034 3.04939 D32 -1.12381 -0.00039 -0.00264 0.00652 0.00388 -1.11993 D33 3.06598 -0.00101 -0.00274 0.00289 0.00016 3.06614 D34 -1.11227 0.00105 -0.00203 0.01202 0.00999 -1.10227 D35 1.00806 -0.00029 -0.00235 0.00588 0.00354 1.01160 D36 -1.13115 -0.00092 -0.00267 0.00313 0.00046 -1.13069 D37 0.97379 0.00114 -0.00196 0.01226 0.01030 0.98409 D38 3.09412 -0.00020 -0.00228 0.00612 0.00384 3.09796 D39 -1.05559 0.00033 0.00098 0.02780 0.02878 -1.02681 D40 1.06855 0.00050 0.00126 0.03857 0.03985 1.10840 D41 3.13282 0.00065 0.00122 0.03511 0.03634 -3.11403 D42 3.12084 0.00011 0.00042 0.02541 0.02582 -3.13653 D43 -1.03821 0.00027 0.00070 0.03618 0.03689 -1.00132 D44 1.02606 0.00042 0.00066 0.03272 0.03338 1.05943 D45 1.01206 -0.00039 0.00055 0.02705 0.02758 1.03964 D46 3.13619 -0.00022 0.00083 0.03782 0.03866 -3.10833 D47 -1.08272 -0.00007 0.00079 0.03436 0.03514 -1.04758 D48 -0.00106 0.00033 -0.00124 -0.03428 -0.03551 -0.03658 D49 -3.12546 0.00009 -0.00112 -0.04637 -0.04748 3.11025 D50 2.08461 -0.00044 -0.00130 -0.03724 -0.03854 2.04607 D51 -1.03978 -0.00068 -0.00117 -0.04934 -0.05051 -1.09029 D52 -2.09399 -0.00079 -0.00129 -0.04034 -0.04163 -2.13562 D53 1.06480 -0.00103 -0.00117 -0.05243 -0.05360 1.01121 D54 1.00061 0.00122 -0.00006 0.01270 0.01264 1.01325 D55 3.09621 0.00124 0.00002 0.01192 0.01194 3.10815 D56 -1.09639 0.00121 0.00022 0.00926 0.00948 -1.08691 D57 -1.12695 -0.00125 -0.00069 -0.00368 -0.00436 -1.13131 D58 0.96865 -0.00124 -0.00060 -0.00446 -0.00506 0.96359 D59 3.05924 -0.00127 -0.00040 -0.00712 -0.00752 3.05172 D60 3.08648 0.00003 -0.00044 0.00515 0.00470 3.09118 D61 -1.10111 0.00005 -0.00036 0.00437 0.00401 -1.09711 D62 0.98948 0.00002 -0.00016 0.00171 0.00155 0.99102 D63 2.38047 -0.00001 -0.00127 0.00765 0.00637 2.38684 D64 -0.77394 -0.00050 -0.00189 -0.00971 -0.01162 -0.78556 D65 -1.75985 0.00037 -0.00100 0.01879 0.01780 -1.74204 D66 1.36893 -0.00011 -0.00163 0.00144 -0.00019 1.36874 D67 0.31771 -0.00008 -0.00116 0.01066 0.00951 0.32722 D68 -2.83670 -0.00057 -0.00179 -0.00670 -0.00849 -2.84519 D69 -0.01332 0.00008 0.00003 0.00266 0.00269 -0.01063 D70 -3.13959 0.00007 0.00018 0.00125 0.00143 -3.13816 D71 3.10294 -0.00002 -0.00020 0.00142 0.00122 3.10416 D72 -0.02333 -0.00002 -0.00006 0.00001 -0.00005 -0.02338 D73 2.85831 -0.00001 -0.00006 -0.00013 -0.00019 2.85811 D74 -0.28479 -0.00002 -0.00017 0.00094 0.00077 -0.28402 D75 -0.29937 -0.00002 -0.00021 0.00133 0.00112 -0.29825 D76 2.84072 -0.00002 -0.00032 0.00240 0.00208 2.84280 D77 3.12819 0.00003 -0.00015 0.00265 0.00250 3.13069 D78 -0.03264 0.00003 -0.00032 0.00445 0.00413 -0.02851 D79 -0.01191 0.00004 -0.00004 0.00159 0.00155 -0.01036 D80 3.11044 0.00003 -0.00021 0.00339 0.00317 3.11362 D81 -3.13159 -0.00003 0.00016 -0.00270 -0.00254 -3.13413 D82 0.00180 -0.00005 0.00023 -0.00421 -0.00399 -0.00219 D83 0.00853 -0.00003 0.00006 -0.00165 -0.00159 0.00694 D84 -3.14126 -0.00006 0.00012 -0.00317 -0.00305 3.13888 D85 0.00690 -0.00001 -0.00002 0.00004 0.00002 0.00692 D86 3.13890 -0.00002 -0.00007 0.00029 0.00022 3.13912 D87 -3.11570 -0.00000 0.00015 -0.00176 -0.00161 -3.11731 D88 0.01630 -0.00001 0.00010 -0.00150 -0.00140 0.01490 D89 3.14017 -0.00004 0.00007 -0.00195 -0.00189 3.13828 D90 0.00161 -0.00002 0.00007 -0.00164 -0.00157 0.00005 D91 0.00814 -0.00003 0.00011 -0.00218 -0.00207 0.00607 D92 -3.13042 -0.00001 0.00012 -0.00187 -0.00175 -3.13216 D93 3.13969 0.00004 -0.00005 0.00189 0.00184 3.14153 D94 0.00206 0.00004 -0.00013 0.00263 0.00250 0.00455 D95 -0.00494 0.00003 -0.00006 0.00158 0.00152 -0.00342 D96 3.14061 0.00002 -0.00014 0.00231 0.00218 -3.14040 D97 -0.00021 -0.00000 -0.00001 0.00008 0.00007 -0.00014 D98 -3.13355 0.00002 -0.00007 0.00158 0.00151 -3.13204 D99 3.13741 0.00000 0.00007 -0.00065 -0.00058 3.13683 D100 0.00407 0.00003 0.00001 0.00085 0.00086 0.00493 D101 -3.12689 -0.00004 0.00011 -0.00406 -0.00396 -3.13085 D102 0.01459 -0.00011 -0.00023 -0.00270 -0.00294 0.01165 D103 -0.00154 0.00019 -0.00001 0.00735 0.00734 0.00581 D104 3.13994 0.00011 -0.00035 0.00872 0.00837 -3.13488 D105 -0.01078 -0.00022 -0.00020 -0.00206 -0.00225 -0.01303 D106 3.12577 0.00008 -0.00011 0.00551 0.00539 3.13117 D107 -3.13573 -0.00045 -0.00007 -0.01377 -0.01384 3.13361 D108 0.00082 -0.00015 0.00002 -0.00621 -0.00619 -0.00537 D109 -3.14130 -0.00008 0.00005 -0.00334 -0.00329 3.13860 D110 0.00117 -0.00010 -0.00000 -0.00366 -0.00366 -0.00249 D111 0.00041 0.00000 0.00040 -0.00471 -0.00432 -0.00391 D112 -3.14031 -0.00002 0.00035 -0.00504 -0.00469 3.13819 D113 -3.14070 -0.00007 -0.00005 -0.00200 -0.00205 3.14044 D114 0.00004 0.00002 -0.00009 0.00161 0.00153 0.00157 D115 0.00002 -0.00004 0.00000 -0.00168 -0.00167 -0.00166 D116 3.14076 0.00005 -0.00003 0.00194 0.00190 -3.14052 D117 -0.00075 0.00009 0.00000 0.00295 0.00296 0.00221 D118 3.14148 0.00014 0.00003 0.00450 0.00453 -3.13717 D119 -3.14148 -0.00000 0.00004 -0.00071 -0.00066 3.14104 D120 0.00075 0.00005 0.00007 0.00085 0.00092 0.00167 D121 3.13697 0.00030 0.00008 0.00849 0.00856 -3.13766 D122 0.00033 0.00001 -0.00001 0.00106 0.00104 0.00137 D123 -0.00525 0.00025 0.00005 0.00697 0.00702 0.00177 D124 3.14130 -0.00005 -0.00004 -0.00046 -0.00050 3.14079 Item Value Threshold Converged? Maximum Force 0.002883 0.000002 NO RMS Force 0.000596 0.000001 NO Maximum Displacement 0.268650 0.000006 NO RMS Displacement 0.058715 0.000004 NO Predicted change in Energy=-2.684420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972888 7.924159 6.655078 2 9 0 -2.031347 10.770116 2.830464 3 9 0 2.356331 9.484669 -0.085471 4 8 0 1.101009 8.385090 4.415316 5 7 0 1.154848 11.154358 5.099255 6 7 0 2.180720 10.862970 5.929299 7 7 0 2.736077 12.575167 4.563765 8 7 0 -0.482942 7.371281 6.486114 9 7 0 3.738776 4.294971 12.050153 10 6 0 3.102537 11.739479 5.570189 11 6 0 1.504149 12.173083 4.293736 12 6 0 -0.069818 10.383529 5.130658 13 6 0 -0.037176 9.168116 4.161281 14 6 0 -1.338550 8.317544 4.356966 15 6 0 -1.358541 7.096417 3.428195 16 6 0 -1.467230 7.867881 5.787858 17 6 0 -2.198176 7.245666 8.025377 18 6 0 -0.870833 7.020808 7.762397 19 6 0 2.962936 4.761250 11.319099 20 6 0 0.113799 6.446491 8.689694 21 6 0 -0.135194 6.390485 10.070209 22 6 0 0.792808 5.835828 10.935922 23 6 0 2.000802 5.330592 10.430168 24 6 0 2.265850 5.387763 9.054142 25 6 0 1.327518 5.941553 8.197712 26 6 0 0.064061 9.660453 2.721166 27 6 0 1.178325 9.343026 1.941669 28 6 0 1.267976 9.805546 0.637451 29 6 0 0.279784 10.584391 0.054678 30 6 0 -0.838549 10.904471 0.817657 31 6 0 -0.925831 10.441812 2.121127 32 1 0 4.068081 11.781029 6.057175 33 1 0 0.837911 12.588886 3.551090 34 1 0 0.926514 7.917416 5.256236 35 1 0 -2.195946 8.953949 4.122879 36 1 0 -2.757047 7.032277 8.925480 37 1 0 -1.054470 6.797663 10.477748 38 1 0 0.591735 5.799485 12.001145 39 1 0 3.199074 4.996214 8.663328 40 1 0 1.526906 5.978508 7.132679 41 1 0 1.969056 8.734159 2.361673 42 1 0 0.383098 10.927727 -0.968615 43 1 0 -1.644573 11.506738 0.413395 44 1 0 -0.906844 11.041312 4.894556 45 1 0 -0.186891 10.030182 6.155951 46 1 0 -0.482265 6.468963 3.607274 47 1 0 -2.257207 6.500732 3.605663 48 1 0 -1.357723 7.408806 2.380975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.859387 0.000000 3 F 8.733314 5.422801 0.000000 4 O 4.671790 4.244026 4.800208 0.000000 5 N 5.467447 3.930253 5.577885 2.852984 0.000000 6 N 5.976875 5.230001 6.173169 3.098033 1.351405 7 N 7.654916 5.384317 5.595604 4.500248 2.192198 8 N 2.556179 5.226224 7.464155 2.797305 4.349415 9 N 9.344746 12.657981 13.270926 9.054149 10.101627 10 C 7.255648 5.899366 6.134124 4.073300 2.087496 11 C 6.608566 4.075440 5.208766 3.811325 1.344869 12 C 4.098801 3.047612 5.822555 2.424109 1.447401 13 C 4.047821 2.883435 4.885078 1.404681 2.499174 14 C 2.847302 2.970738 5.894877 2.441192 3.849096 15 C 3.701897 3.782330 5.643569 2.946943 5.057316 16 C 1.738460 4.181791 7.192330 2.957571 4.260328 17 C 1.714133 6.279864 9.567785 5.021498 5.923076 18 C 2.541817 6.303020 8.835963 4.117327 5.318078 19 C 8.184809 11.537168 12.358919 8.016309 9.100960 20 C 3.981307 7.591176 9.553167 4.796150 6.011576 21 C 4.697636 8.671244 10.905022 6.122455 7.004933 22 C 6.071838 9.900581 11.714510 7.007997 7.904715 23 C 6.761323 10.178514 11.312004 6.805735 7.940437 24 C 6.295489 9.282768 10.016254 5.644424 7.080189 25 C 4.980355 7.962684 9.067703 4.508736 6.066596 26 C 5.264355 2.373612 3.628032 2.360499 3.012785 27 C 6.439098 3.623333 2.348842 2.653780 3.640305 28 C 7.598446 4.077406 1.345398 4.039534 4.662594 29 C 7.824448 3.616740 2.353949 4.952424 5.151539 30 C 6.892978 2.343547 3.610919 4.801283 4.729498 31 C 5.575458 1.353924 4.069126 3.688020 3.702188 32 H 8.050352 6.973996 6.777570 4.799127 3.130056 33 H 6.776180 3.472732 5.016606 4.299769 2.134276 34 H 4.142721 4.771919 5.747565 0.977913 3.248781 35 H 2.841854 2.235149 6.222146 3.358427 4.125885 36 H 2.448830 7.186606 10.646976 6.087387 6.850874 37 H 4.422909 8.672694 11.420822 6.627149 7.265678 38 H 6.767659 10.755888 12.758553 8.030536 8.753734 39 H 7.120326 9.732294 9.869039 5.825115 7.402987 40 H 4.925628 7.357291 8.067391 3.654735 5.573390 41 H 6.596380 4.513104 2.588777 2.256724 3.743615 42 H 8.854646 4.504153 2.599232 5.997259 6.120948 43 H 7.318326 2.556253 4.510528 5.770466 5.469754 44 H 4.133354 2.366121 6.154033 3.364024 2.074911 45 H 3.527923 3.874065 6.761724 2.719343 2.044662 46 H 4.196416 4.637134 5.548736 2.613663 5.182574 47 H 3.440534 4.345065 6.619145 3.934966 5.960635 48 H 4.598076 3.457488 4.918004 3.337220 5.266044 6 7 8 9 10 6 N 0.000000 7 N 2.259363 0.000000 8 N 4.426854 6.413886 0.000000 9 N 9.112135 11.207723 7.631849 0.000000 10 C 1.321731 1.358513 5.725009 9.890169 0.000000 11 C 2.202093 1.323720 5.640245 11.279194 2.090978 12 C 2.435696 3.605231 3.328899 9.972730 3.477876 13 C 3.304161 4.411453 2.971897 10.011976 4.295896 14 C 4.619166 5.896839 2.482086 10.057110 5.736271 15 C 5.741847 6.933406 3.192662 10.400428 6.785822 16 C 4.722087 6.428431 1.304988 8.892948 5.993281 17 C 6.054186 8.045694 2.308059 7.755825 7.370201 18 C 5.237789 7.354723 1.379199 6.860287 6.546702 19 C 8.178802 10.331665 6.484141 1.163522 9.042408 20 C 5.603323 7.839662 2.463149 5.390935 6.832246 21 C 6.520255 8.764440 3.732107 4.828975 7.703559 22 C 7.229435 9.476253 4.877084 3.506348 8.305362 23 C 7.134242 9.350892 5.088120 2.591797 8.118316 24 C 6.304743 8.487837 4.252642 3.512804 7.292617 25 C 5.485800 7.693792 2.872535 4.833911 6.608367 26 C 4.027208 4.362384 4.440085 11.371980 4.655278 27 C 4.383631 4.443952 5.224899 11.585345 4.755180 28 C 5.473107 5.024147 6.572535 12.912051 5.606925 29 C 6.180803 5.507125 7.229744 13.979014 6.302620 30 C 5.936884 5.440818 6.688893 13.813267 6.230245 31 C 4.932566 4.891549 5.355131 12.574887 5.459645 32 H 2.102692 2.152943 6.351510 9.595066 1.082200 33 H 3.230758 2.151448 6.130451 12.224489 3.150680 34 H 3.271443 5.044669 1.948699 8.196843 4.409287 35 H 5.105166 6.134529 3.320256 10.943887 6.158555 36 H 6.930574 8.939944 3.352161 7.710522 8.231067 37 H 6.905184 9.095218 4.072938 5.631264 8.110881 38 H 8.064185 10.287016 5.834470 3.488529 9.107407 39 H 6.552159 8.629097 4.892693 3.500515 7.419465 40 H 5.072827 7.181736 2.529299 5.648736 6.173555 41 H 4.159879 4.493426 4.988060 10.803006 4.539967 42 H 7.128594 6.233602 8.304897 14.991409 7.128131 43 H 6.743330 6.128393 7.438367 14.710682 7.012969 44 H 3.261219 3.966486 4.022670 10.876464 4.125416 45 H 2.520018 4.189957 2.695628 9.112910 3.753019 46 H 5.638315 6.968381 3.016936 9.686364 6.669496 47 H 6.642560 7.921465 3.493260 10.588985 7.747947 48 H 6.086250 6.943706 4.197478 11.365002 6.987112 11 12 13 14 15 11 C 0.000000 12 C 2.525929 0.000000 13 C 3.379801 1.554987 0.000000 14 C 4.790629 2.544912 1.566953 0.000000 15 C 5.892087 3.919731 2.564246 1.534329 0.000000 16 C 5.440244 2.951805 2.526147 1.505393 2.484950 17 C 7.204984 4.770271 4.826693 3.917284 4.675611 18 C 6.649669 4.344602 4.274805 3.673860 4.362211 19 C 10.315961 8.894066 8.924993 8.923077 9.294866 20 C 7.351964 5.310435 5.285505 4.937883 5.502141 21 C 8.336278 6.351995 6.529952 6.148395 6.790527 22 C 9.207901 7.424742 7.595313 7.347398 7.910964 23 C 9.204464 7.609497 7.627509 7.546982 7.964355 24 C 8.323594 6.768068 6.598112 6.605965 6.907024 25 C 7.355555 5.575887 5.344705 5.244481 5.594364 26 C 3.295472 2.519208 1.525312 2.539009 3.016284 27 C 3.694266 3.579128 2.536674 3.635923 3.700365 28 C 4.362273 4.723628 3.811446 4.779427 4.693211 29 C 4.689629 5.091968 4.355512 5.125162 5.121591 30 C 4.379581 4.411837 3.851876 4.412358 4.646136 31 C 3.690845 3.129446 2.564028 3.111564 3.617642 32 H 3.136426 4.464711 5.222534 6.642146 7.635794 33 H 1.080873 2.860526 3.583264 4.861151 5.916648 34 H 4.401225 2.662735 1.921426 2.469677 3.039284 35 H 4.907415 2.753132 2.169707 1.093131 2.152733 36 H 8.126422 5.731733 5.887028 4.953319 5.672748 37 H 8.583920 6.513014 6.822880 6.313059 7.062430 38 H 10.042879 8.285813 8.556090 8.276479 8.887130 39 H 8.571672 7.224166 6.938768 7.082797 7.251849 40 H 6.814168 5.095275 4.631324 4.624555 4.826875 41 H 3.971801 3.813752 2.729812 3.885231 3.859089 42 H 5.522681 6.140229 5.439549 6.175673 6.086393 43 H 5.041379 5.098433 4.701013 5.080980 5.349932 44 H 2.730344 1.090429 2.191547 2.809677 4.232782 45 H 3.304465 1.090773 2.178137 2.737845 4.173774 46 H 6.078985 4.220739 2.791139 2.170833 1.092533 47 H 6.840819 4.710243 3.514568 2.170067 1.092674 48 H 5.877696 4.250698 2.829931 2.175020 1.092821 16 17 18 19 20 16 C 0.000000 17 C 2.434733 0.000000 18 C 2.229804 1.371698 0.000000 19 C 7.737710 6.607420 5.696799 0.000000 20 C 3.597312 2.534803 1.469429 4.227457 0.000000 21 C 4.721816 3.027964 2.502892 3.716523 1.403907 22 C 5.978258 4.405100 3.774009 2.451734 2.424769 23 C 6.325830 5.204032 4.268504 1.428303 2.799154 24 C 5.545762 4.943449 3.764867 2.451220 2.425912 25 C 4.162781 3.763101 2.487376 3.716284 1.403610 26 C 3.868173 6.251685 5.766781 10.311649 6.779037 27 C 4.895731 7.267130 6.593378 10.588376 7.420174 28 C 6.145127 8.552698 7.943182 11.933793 8.800795 29 C 6.580337 8.989961 8.569246 12.961306 9.576704 30 C 5.858243 8.196747 7.956965 12.746401 9.096676 31 C 4.512555 6.833329 6.597744 11.488864 7.758189 32 H 6.784167 7.981811 7.068264 8.842312 7.143094 33 H 5.710052 7.601781 7.187379 11.230743 8.041058 34 H 2.452566 4.228838 3.211729 7.132089 3.822663 35 H 2.117245 4.260014 4.328862 9.796855 5.698953 36 H 3.493785 1.080767 2.216009 6.603422 2.939472 37 H 4.828127 2.742790 2.730686 4.581965 2.164558 38 H 6.864586 5.067719 4.647335 2.676885 3.407748 39 H 6.187826 5.881948 4.634091 2.676582 3.409240 40 H 3.787231 4.034704 2.689255 4.590208 2.154107 41 H 4.929222 7.187417 6.337851 9.849227 6.979917 42 H 7.644364 10.055468 9.647120 13.988170 10.650677 43 H 6.492887 8.741022 8.644656 13.625899 9.858757 44 H 3.344052 5.086895 4.938649 9.782082 6.046252 45 H 2.539745 3.910697 3.479192 8.021294 4.399217 46 H 2.771656 4.802838 4.209581 8.617305 5.117304 47 H 2.693535 4.482441 4.412590 9.474850 5.609989 48 H 3.439418 5.708962 5.417316 10.274615 6.549150 21 22 23 24 25 21 C 0.000000 22 C 1.385024 0.000000 23 C 2.411519 1.403674 0.000000 24 C 2.793359 2.431401 1.402486 0.000000 25 C 2.418121 2.791932 2.410487 1.385865 0.000000 26 C 8.046168 9.090712 9.051374 7.950492 6.739369 27 C 8.747342 9.661555 9.425005 8.210608 7.122524 28 C 10.129583 11.047305 10.791643 9.557889 8.490673 29 C 10.866090 11.883329 11.756492 10.580158 9.432003 30 C 10.318939 11.433799 11.468671 10.388024 9.153557 31 C 8.956912 10.093038 10.184789 9.154066 7.890171 32 H 7.926533 8.359127 8.062559 7.287228 6.796474 33 H 9.047985 10.007076 10.067615 9.174898 8.125137 34 H 5.160724 6.050596 5.883479 4.755738 3.566106 35 H 6.796233 8.066777 8.397816 7.546036 6.172000 36 H 2.931964 4.251451 5.272281 5.286821 4.289871 37 H 1.084874 2.132484 3.389580 3.878015 3.406664 38 H 2.146211 1.084643 2.161781 3.414235 3.876553 39 H 3.878227 3.414638 2.160877 1.084875 2.147833 40 H 3.400203 3.876070 3.393790 2.141737 1.084166 41 H 8.327196 9.126972 8.757048 7.488363 6.501505 42 H 11.946163 12.954277 12.801451 11.605671 10.477376 43 H 11.032150 12.199329 12.319468 11.286973 10.019990 44 H 7.000930 8.153771 8.468160 7.702646 6.473851 45 H 5.345230 6.434325 6.718712 5.997291 4.814469 46 H 6.472723 7.465639 7.349381 6.195926 4.962419 47 H 6.804810 7.967269 8.128575 7.168170 5.852337 48 H 7.852125 8.960255 8.965945 7.857865 6.572502 26 27 28 29 30 26 C 0.000000 27 C 1.396410 0.000000 28 C 2.410878 1.386703 0.000000 29 C 2.830257 2.430863 1.386632 0.000000 30 C 2.446555 2.787345 2.382762 1.391135 0.000000 31 C 1.396587 2.380548 2.723769 2.396674 1.385895 32 H 5.626541 5.588554 6.412216 7.198132 7.231591 33 H 3.140595 3.638918 4.052311 4.068710 3.622075 34 H 3.195087 3.616923 5.001481 5.881090 5.633731 35 H 2.751650 4.036677 4.987202 5.033670 4.070817 36 H 7.304757 8.342682 9.622020 10.026514 9.187563 37 H 8.343335 9.183077 10.548581 11.169599 10.499041 38 H 10.064965 10.681472 12.068114 12.872867 12.376470 39 H 8.178797 8.255841 9.553717 10.670465 10.619061 40 H 5.929425 6.195811 7.543292 8.536250 8.351047 41 H 2.148548 1.082764 2.147633 3.405763 3.869998 42 H 3.914365 3.407846 2.149825 1.084289 2.164192 43 H 3.413797 3.871178 3.380414 2.163920 1.084356 44 H 2.751918 3.993952 4.937601 5.004127 4.079767 45 H 3.463729 4.482876 5.711474 6.144141 5.448525 46 H 3.356973 3.713764 4.797497 5.489846 5.251917 47 H 4.019261 4.759243 5.670890 5.976796 5.401711 48 H 2.684608 3.219587 3.959613 4.263500 3.864347 31 32 33 34 35 31 C 0.000000 32 H 6.498087 0.000000 33 H 3.124982 4.167384 0.000000 34 H 4.430877 5.043655 4.973732 0.000000 35 H 2.798918 7.139462 4.769067 3.479749 0.000000 36 H 7.827995 8.795464 8.525474 5.274035 5.203137 37 H 9.117538 8.403329 9.224856 5.695817 6.807121 38 H 11.021296 9.121109 10.842509 7.077535 8.932463 39 H 9.458846 7.319900 9.452975 5.030529 8.086135 40 H 7.145114 6.425227 7.549808 2.764213 5.636645 41 H 3.369616 5.229346 4.189644 3.183152 4.527404 42 H 3.390562 7.979282 4.836738 6.935852 6.039087 43 H 2.137055 8.035042 4.144743 6.553383 4.536630 44 H 2.837547 5.162242 2.691480 3.640157 2.571838 45 H 4.122533 4.602174 3.792425 2.552046 3.054171 46 H 4.264846 7.411188 6.260949 2.608017 3.062304 47 H 4.416845 8.596552 6.829960 3.855835 2.507895 48 H 3.074602 7.878460 5.746583 3.707229 2.474736 36 37 38 39 40 36 H 0.000000 37 H 2.315890 0.000000 38 H 4.711033 2.455013 0.000000 39 H 6.299972 4.962860 4.310972 0.000000 40 H 4.762018 4.303953 4.960701 2.470614 0.000000 41 H 8.265350 8.874818 10.169992 7.429403 5.527350 42 H 11.087297 12.253296 13.948372 11.657053 9.562114 43 H 9.680599 11.127210 13.109148 11.571915 9.261122 44 H 5.978625 7.014441 8.956902 8.222251 6.046844 45 H 4.823218 5.466242 7.257503 6.564490 4.506347 46 H 5.811650 6.902093 8.488743 6.425335 4.087272 47 H 5.369621 6.982857 8.893387 7.590424 5.199237 48 H 6.703017 8.125466 9.946757 8.127297 5.739819 41 42 43 44 45 41 H 0.000000 42 H 4.291599 0.000000 43 H 4.953917 2.521241 0.000000 44 H 4.473170 6.004468 4.565268 0.000000 45 H 4.552398 7.203465 6.105899 1.769698 0.000000 46 H 3.562528 6.447339 6.077088 4.769040 4.389224 47 H 4.939332 6.891554 5.968752 4.909337 4.821534 48 H 3.581115 5.160718 4.554855 4.440325 4.742669 46 47 48 46 H 0.000000 47 H 1.775227 0.000000 48 H 1.775821 1.770178 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318880 0.0724334 0.0651278 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.5369983236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-67445.chk" B after Tr= 0.022583 0.004672 -0.006354 Rot= 1.000000 -0.000081 0.000560 -0.000407 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2795. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2293 2091. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 940. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2446 2178. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20905943 A.U. after 10 cycles NFock= 10 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 -0.000089578 0.000636401 -0.000231001 2 9 -0.000003477 0.001131237 0.000175430 3 9 -0.000551797 0.000119913 0.000272811 4 8 -0.000984831 -0.000848850 0.001488309 5 7 0.001174462 -0.000321866 0.001165753 6 7 -0.000365522 -0.001520904 0.000967200 7 7 -0.000574799 0.000569930 -0.000756357 8 7 0.000101381 0.000065582 -0.000922281 9 7 -0.000197662 0.000379190 -0.000686261 10 6 -0.002596094 0.000191349 -0.001354598 11 6 0.001604124 0.000787657 0.000478900 12 6 0.001342449 0.000033175 -0.000442885 13 6 -0.001011244 -0.000032705 0.000028354 14 6 0.000267594 0.000041493 0.000591426 15 6 0.000145141 0.000004803 0.000185496 16 6 -0.000123216 -0.000776868 0.000097064 17 6 -0.000055354 -0.000156029 -0.000217375 18 6 0.000652645 -0.000143795 -0.000220820 19 6 0.000278430 -0.000698743 0.001368734 20 6 0.000394747 -0.000084711 0.000039840 21 6 0.000364581 -0.000224035 -0.000744789 22 6 0.000521483 -0.000145035 -0.000600594 23 6 0.000133596 0.000136943 -0.000265122 24 6 -0.000666700 0.000189053 0.000602440 25 6 -0.000725687 0.000256123 0.000197135 26 6 -0.000284127 -0.000986735 -0.000470109 27 6 0.000012246 0.000129199 0.000343516 28 6 0.000364810 0.000060991 -0.000156249 29 6 0.000286835 -0.000179553 -0.000126760 30 6 0.000015696 -0.000077601 0.000193703 31 6 0.000032739 -0.000000858 -0.000144030 32 1 -0.000267347 -0.000059255 -0.000143074 33 1 0.000236883 0.000160131 -0.000291327 34 1 0.000533055 0.001038486 -0.000109377 35 1 0.000219795 -0.000115203 0.000145565 36 1 0.000080410 -0.000019434 -0.000128748 37 1 -0.000109684 0.000131024 -0.000087868 38 1 0.000281703 -0.000107476 0.000023777 39 1 -0.000015631 0.000019764 0.000254455 40 1 -0.000166631 0.000143825 -0.000015177 41 1 0.000019520 0.000011057 0.000065988 42 1 0.000063872 -0.000032032 0.000089119 43 1 -0.000073066 0.000003112 0.000054500 44 1 -0.000415794 0.000436499 -0.000628829 45 1 0.000219535 -0.000006384 0.000061860 46 1 -0.000103000 -0.000005996 -0.000168561 47 1 -0.000152376 -0.000176989 -0.000005203 48 1 0.000185884 0.000044117 0.000026022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002596094 RMS 0.000540565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002288123 RMS 0.000507184 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= 5.37D-05 DEPred=-2.68D-04 R=-2.00D-01 Trust test=-2.00D-01 RLast= 1.80D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00208 0.00288 0.00314 0.00589 0.00774 Eigenvalues --- 0.01053 0.01168 0.01253 0.01449 0.01529 Eigenvalues --- 0.01690 0.01702 0.01706 0.01792 0.01825 Eigenvalues --- 0.02001 0.02062 0.02069 0.02131 0.02138 Eigenvalues --- 0.02169 0.02172 0.02173 0.02175 0.02199 Eigenvalues --- 0.02204 0.02209 0.02227 0.02233 0.02244 Eigenvalues --- 0.02255 0.02259 0.02260 0.02341 0.02455 Eigenvalues --- 0.02491 0.02525 0.02552 0.04182 0.04453 Eigenvalues --- 0.04798 0.05377 0.05433 0.05544 0.05617 Eigenvalues --- 0.05835 0.06603 0.07212 0.09561 0.12605 Eigenvalues --- 0.14934 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 0.16481 Eigenvalues --- 0.17421 0.17678 0.19556 0.21948 0.22103 Eigenvalues --- 0.22295 0.22677 0.23317 0.23514 0.23692 Eigenvalues --- 0.23725 0.24367 0.24623 0.24854 0.24992 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25881 0.27187 0.28196 0.29026 0.29210 Eigenvalues --- 0.30323 0.31381 0.33303 0.34033 0.34422 Eigenvalues --- 0.34490 0.34532 0.34570 0.34707 0.35054 Eigenvalues --- 0.35329 0.35415 0.35423 0.35450 0.35486 Eigenvalues --- 0.35499 0.35668 0.35798 0.35839 0.35925 Eigenvalues --- 0.36069 0.38457 0.41004 0.41592 0.42359 Eigenvalues --- 0.42834 0.43008 0.44318 0.45369 0.45891 Eigenvalues --- 0.46623 0.46643 0.46868 0.46887 0.47450 Eigenvalues --- 0.47698 0.48018 0.48213 0.49036 0.51619 Eigenvalues --- 0.52044 0.53612 0.54175 0.56192 0.59284 Eigenvalues --- 0.62373 0.63947 1.26068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.30712044D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37984 0.33924 0.28092 Iteration 1 RMS(Cart)= 0.10717484 RMS(Int)= 0.00106116 Iteration 2 RMS(Cart)= 0.00324973 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000476 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28521 -0.00044 0.00234 -0.00545 -0.00311 3.28210 R2 3.23924 0.00038 0.00151 -0.00230 -0.00079 3.23845 R3 2.55855 0.00037 0.00218 -0.00389 -0.00171 2.55683 R4 2.54243 -0.00062 -0.00429 0.00786 0.00357 2.54600 R5 2.65446 -0.00022 -0.00397 0.00751 0.00353 2.65800 R6 1.84799 -0.00069 -0.00353 0.00681 0.00327 1.85126 R7 2.55378 -0.00136 -0.00086 0.00032 -0.00054 2.55325 R8 2.54143 0.00105 0.00304 -0.00481 -0.00178 2.53966 R9 2.73519 -0.00077 -0.00436 0.00765 0.00329 2.73848 R10 2.49771 -0.00007 -0.00035 0.00059 0.00024 2.49795 R11 2.56722 -0.00015 -0.00045 0.00068 0.00023 2.56744 R12 2.50147 -0.00216 -0.00403 0.00593 0.00191 2.50337 R13 2.46607 -0.00051 -0.00165 0.00306 0.00142 2.46749 R14 2.60631 -0.00055 -0.00091 0.00134 0.00043 2.60674 R15 2.19874 -0.00071 -0.00081 0.00129 0.00049 2.19923 R16 2.04506 -0.00031 -0.00050 0.00048 -0.00002 2.04504 R17 2.04255 0.00012 0.00040 -0.00068 -0.00028 2.04228 R18 2.93850 -0.00038 -0.00040 0.00043 0.00003 2.93853 R19 2.06061 0.00072 0.00129 -0.00161 -0.00032 2.06029 R20 2.06126 0.00004 0.00091 -0.00177 -0.00086 2.06040 R21 2.96111 -0.00078 -0.00113 0.00212 0.00098 2.96209 R22 2.88242 -0.00023 0.00016 -0.00119 -0.00103 2.88139 R23 2.89946 0.00008 -0.00011 0.00036 0.00025 2.89972 R24 2.84478 -0.00140 -0.00199 0.00282 0.00083 2.84561 R25 2.06572 -0.00027 0.00070 -0.00154 -0.00083 2.06488 R26 2.06459 -0.00011 -0.00031 0.00044 0.00012 2.06471 R27 2.06485 0.00022 0.00048 -0.00058 -0.00010 2.06475 R28 2.06513 -0.00001 -0.00001 -0.00001 -0.00003 2.06511 R29 2.59213 0.00041 0.00019 -0.00020 -0.00001 2.59212 R30 2.04235 -0.00015 -0.00029 0.00033 0.00004 2.04240 R31 2.77682 0.00012 0.00005 0.00014 0.00019 2.77700 R32 2.69910 0.00061 0.00137 -0.00192 -0.00055 2.69855 R33 2.65300 -0.00064 -0.00137 0.00195 0.00058 2.65358 R34 2.65244 -0.00098 -0.00161 0.00207 0.00047 2.65291 R35 2.61732 0.00034 0.00000 0.00036 0.00037 2.61768 R36 2.05011 0.00011 0.00051 -0.00085 -0.00034 2.04978 R37 2.65256 -0.00087 -0.00118 0.00131 0.00013 2.65269 R38 2.04968 -0.00003 0.00018 -0.00041 -0.00023 2.04945 R39 2.65032 -0.00055 -0.00106 0.00144 0.00037 2.65069 R40 2.61891 0.00041 0.00014 0.00018 0.00032 2.61922 R41 2.05012 -0.00011 0.00005 -0.00026 -0.00022 2.04990 R42 2.04878 -0.00001 0.00008 -0.00019 -0.00010 2.04867 R43 2.63883 -0.00032 -0.00053 0.00058 0.00005 2.63888 R44 2.63917 0.00046 -0.00009 0.00057 0.00048 2.63965 R45 2.62049 -0.00021 0.00039 -0.00101 -0.00063 2.61986 R46 2.04613 0.00003 -0.00003 0.00015 0.00012 2.04624 R47 2.62035 -0.00032 0.00025 -0.00079 -0.00054 2.61981 R48 2.62886 0.00018 -0.00001 0.00026 0.00025 2.62911 R49 2.04901 -0.00009 -0.00007 0.00001 -0.00006 2.04895 R50 2.61896 -0.00012 -0.00043 0.00075 0.00032 2.61928 R51 2.04914 0.00004 0.00015 -0.00024 -0.00009 2.04905 A1 1.56533 -0.00078 -0.00154 0.00211 0.00057 1.56590 A2 1.85201 0.00005 0.00559 -0.01031 -0.00472 1.84728 A3 1.91139 0.00091 0.00019 0.00180 0.00199 1.91338 A4 2.11080 -0.00051 -0.00389 0.00622 0.00233 2.11313 A5 2.26031 -0.00040 0.00361 -0.00778 -0.00417 2.25614 A6 1.79216 -0.00199 -0.00209 -0.00052 -0.00260 1.78956 A7 1.78781 -0.00120 -0.00069 -0.00199 -0.00268 1.78513 A8 1.96028 -0.00017 0.00024 -0.00012 0.00013 1.96041 A9 2.00544 0.00204 0.00232 0.00059 0.00291 2.00835 A10 2.12404 -0.00105 -0.00094 -0.00084 -0.00178 2.12226 A11 2.15367 -0.00099 -0.00137 0.00024 -0.00113 2.15254 A12 1.92797 0.00024 0.00027 0.00012 0.00039 1.92836 A13 2.14461 0.00024 0.00036 0.00028 0.00064 2.14525 A14 2.21049 -0.00048 -0.00058 -0.00053 -0.00110 2.20939 A15 1.96598 0.00091 0.00054 0.00120 0.00174 1.96772 A16 1.90025 -0.00031 0.00307 -0.00708 -0.00401 1.89625 A17 1.85847 -0.00034 -0.00226 0.00314 0.00088 1.85935 A18 1.93118 -0.00046 -0.00340 0.00562 0.00222 1.93340 A19 1.91243 -0.00012 0.00064 -0.00149 -0.00085 1.91158 A20 1.89288 0.00032 0.00153 -0.00164 -0.00011 1.89277 A21 1.91769 -0.00011 0.00215 -0.00541 -0.00326 1.91443 A22 1.92599 -0.00093 -0.00346 0.00659 0.00314 1.92913 A23 1.87224 0.00054 -0.00052 0.00027 -0.00025 1.87199 A24 1.90604 0.00099 0.00138 0.00055 0.00193 1.90797 A25 1.91525 -0.00088 -0.00132 0.00140 0.00009 1.91534 A26 1.92649 0.00037 0.00172 -0.00346 -0.00173 1.92475 A27 1.94684 0.00047 -0.00178 0.00268 0.00092 1.94776 A28 1.93033 -0.00062 -0.00400 0.00828 0.00429 1.93461 A29 1.88457 0.00004 0.00169 -0.00334 -0.00167 1.88290 A30 1.91402 -0.00054 -0.00099 -0.00119 -0.00216 1.91186 A31 1.90022 -0.00016 0.00269 -0.00559 -0.00291 1.89731 A32 1.88641 0.00085 0.00266 -0.00121 0.00144 1.88785 A33 1.92560 0.00020 -0.00237 0.00494 0.00257 1.92817 A34 1.92440 0.00012 0.00229 -0.00374 -0.00145 1.92294 A35 1.93110 -0.00015 -0.00031 -0.00002 -0.00033 1.93077 A36 1.89646 -0.00011 0.00079 -0.00158 -0.00079 1.89567 A37 1.89720 -0.00012 -0.00149 0.00218 0.00069 1.89790 A38 1.88819 0.00005 0.00111 -0.00185 -0.00074 1.88745 A39 1.98084 0.00092 0.00083 -0.00091 -0.00008 1.98076 A40 2.13947 0.00137 -0.00139 0.00437 0.00295 2.14243 A41 2.16251 -0.00229 0.00069 -0.00400 -0.00332 2.15918 A42 1.92726 0.00041 0.00047 0.00002 0.00049 1.92775 A43 2.10624 -0.00018 0.00134 -0.00297 -0.00163 2.10461 A44 2.24938 -0.00022 -0.00182 0.00299 0.00117 2.25054 A45 1.99096 -0.00038 0.00002 -0.00118 -0.00116 1.98979 A46 2.08844 0.00019 -0.00051 0.00166 0.00116 2.08959 A47 2.20371 0.00019 0.00047 -0.00046 0.00001 2.20371 A48 2.11448 0.00020 0.00127 -0.00216 -0.00088 2.11360 A49 2.09305 0.00017 -0.00029 0.00105 0.00077 2.09382 A50 2.07565 -0.00037 -0.00099 0.00110 0.00011 2.07577 A51 2.10805 0.00026 0.00059 -0.00061 -0.00002 2.10803 A52 2.09984 -0.00028 -0.00153 0.00222 0.00070 2.10054 A53 2.07516 0.00002 0.00091 -0.00157 -0.00066 2.07450 A54 2.08927 0.00027 0.00138 -0.00212 -0.00074 2.08853 A55 2.09794 0.00017 0.00172 -0.00268 -0.00096 2.09698 A56 2.09594 -0.00044 -0.00311 0.00481 0.00170 2.09763 A57 2.09318 0.00013 0.00083 -0.00124 -0.00041 2.09277 A58 2.09390 0.00053 0.00209 -0.00310 -0.00100 2.09290 A59 2.09610 -0.00066 -0.00293 0.00434 0.00141 2.09751 A60 2.08823 0.00047 0.00228 -0.00343 -0.00116 2.08707 A61 2.09589 -0.00047 -0.00301 0.00464 0.00162 2.09752 A62 2.09906 -0.00000 0.00074 -0.00121 -0.00047 2.09859 A63 2.10903 0.00003 -0.00034 0.00073 0.00039 2.10942 A64 2.08414 -0.00023 -0.00205 0.00339 0.00134 2.08548 A65 2.08998 0.00020 0.00240 -0.00414 -0.00174 2.08824 A66 2.10206 -0.00122 -0.00151 0.00060 -0.00089 2.10117 A67 2.14027 0.00109 0.00064 0.00053 0.00118 2.14145 A68 2.04084 0.00012 0.00079 -0.00110 -0.00029 2.04055 A69 2.09530 0.00007 0.00028 -0.00058 -0.00030 2.09499 A70 2.08751 -0.00008 -0.00159 0.00287 0.00129 2.08880 A71 2.10038 0.00001 0.00130 -0.00229 -0.00099 2.09938 A72 2.06931 0.00004 0.00171 -0.00322 -0.00151 2.06779 A73 2.07674 -0.00008 -0.00030 0.00045 0.00015 2.07689 A74 2.13714 0.00004 -0.00141 0.00278 0.00137 2.13850 A75 2.06194 -0.00000 0.00115 -0.00225 -0.00110 2.06084 A76 2.10202 -0.00007 -0.00245 0.00459 0.00214 2.10416 A77 2.11923 0.00007 0.00130 -0.00234 -0.00104 2.11819 A78 2.08249 0.00012 -0.00019 0.00062 0.00043 2.08292 A79 2.11867 0.00003 0.00139 -0.00257 -0.00118 2.11749 A80 2.08202 -0.00014 -0.00120 0.00195 0.00075 2.08277 A81 2.08210 0.00073 0.00120 -0.00115 0.00006 2.08216 A82 2.05243 -0.00038 -0.00060 0.00063 0.00004 2.05247 A83 2.14865 -0.00035 -0.00060 0.00051 -0.00009 2.14856 A84 3.13327 0.00074 0.00609 0.00239 0.00849 3.14176 A85 3.14670 -0.00031 -0.00395 0.00321 -0.00074 3.14596 D1 0.00569 -0.00017 -0.00484 0.00805 0.00322 0.00890 D2 3.11940 -0.00032 0.00199 -0.01271 -0.01076 3.10864 D3 0.00292 0.00015 0.00340 -0.00472 -0.00133 0.00159 D4 -3.11441 0.00007 0.00385 -0.00638 -0.00254 -3.11694 D5 1.27848 -0.00011 -0.04050 0.06546 0.02496 1.30343 D6 -0.82427 -0.00067 -0.04141 0.06406 0.02266 -0.80162 D7 -2.92363 -0.00091 -0.04119 0.06429 0.02310 -2.90053 D8 0.00158 0.00007 0.00144 -0.00193 -0.00049 0.00109 D9 3.10726 0.00011 -0.00090 0.00434 0.00345 3.11071 D10 -0.00282 -0.00007 -0.00124 0.00121 -0.00003 -0.00285 D11 -3.12910 -0.00010 -0.00582 0.01012 0.00430 -3.12480 D12 -3.10449 -0.00011 0.00160 -0.00617 -0.00457 -3.10906 D13 0.05241 -0.00014 -0.00298 0.00274 -0.00024 0.05217 D14 -1.57143 -0.00011 -0.01156 0.02307 0.01151 -1.55991 D15 2.56288 0.00008 -0.00980 0.02017 0.01038 2.57325 D16 0.52526 0.00005 -0.01194 0.02399 0.01206 0.53732 D17 1.52630 -0.00004 -0.01456 0.03105 0.01648 1.54277 D18 -0.62259 0.00015 -0.01281 0.02815 0.01534 -0.60725 D19 -2.66020 0.00012 -0.01494 0.03197 0.01702 -2.64318 D20 0.00012 -0.00006 -0.00125 0.00211 0.00087 0.00099 D21 3.13264 0.00001 -0.00004 0.00043 0.00039 3.13303 D22 -0.00174 0.00003 0.00054 -0.00142 -0.00089 -0.00263 D23 -3.13409 -0.00005 -0.00069 0.00030 -0.00039 -3.13448 D24 0.00267 0.00002 0.00043 0.00008 0.00051 0.00318 D25 3.12823 0.00006 0.00523 -0.00924 -0.00400 3.12423 D26 -0.01268 0.00014 0.00487 -0.00904 -0.00417 -0.01686 D27 -3.12597 0.00022 -0.00203 0.01189 0.00983 -3.11613 D28 0.01520 -0.00004 -0.00220 0.00535 0.00314 0.01834 D29 -3.13944 -0.00006 -0.00369 0.00683 0.00315 -3.13629 D30 0.93461 0.00028 -0.01773 0.02467 0.00694 0.94155 D31 3.04939 -0.00031 -0.01977 0.02976 0.00999 3.05938 D32 -1.11993 0.00022 -0.01760 0.02672 0.00912 -1.11080 D33 3.06614 0.00019 -0.01585 0.02045 0.00461 3.07075 D34 -1.10227 -0.00041 -0.01788 0.02555 0.00766 -1.09461 D35 1.01160 0.00012 -0.01571 0.02251 0.00680 1.01839 D36 -1.13069 0.00022 -0.01567 0.02097 0.00531 -1.12538 D37 0.98409 -0.00038 -0.01770 0.02607 0.00837 0.99245 D38 3.09796 0.00015 -0.01553 0.02303 0.00750 3.10545 D39 -1.02681 -0.00052 -0.01219 -0.06918 -0.08137 -1.10818 D40 1.10840 -0.00132 -0.01745 -0.06301 -0.08046 1.02794 D41 -3.11403 -0.00063 -0.01551 -0.06177 -0.07728 3.09188 D42 -3.13653 -0.00043 -0.01358 -0.06697 -0.08055 3.06610 D43 -1.00132 -0.00123 -0.01884 -0.06079 -0.07964 -1.08096 D44 1.05943 -0.00054 -0.01690 -0.05956 -0.07646 0.98297 D45 1.03964 -0.00020 -0.01392 -0.06689 -0.08081 0.95883 D46 -3.10833 -0.00101 -0.01918 -0.06072 -0.07990 3.09495 D47 -1.04758 -0.00031 -0.01724 -0.05948 -0.07672 -1.12430 D48 -0.03658 0.00032 0.01489 0.00834 0.02322 -0.01335 D49 3.11025 0.00069 0.02302 0.00108 0.02411 3.13435 D50 2.04607 0.00001 0.01644 0.00278 0.01922 2.06529 D51 -1.09029 0.00038 0.02457 -0.00447 0.02010 -1.07019 D52 -2.13562 0.00091 0.01840 0.00217 0.02057 -2.11505 D53 1.01121 0.00128 0.02653 -0.00508 0.02145 1.03266 D54 1.01325 -0.00040 -0.00820 0.01672 0.00852 1.02177 D55 3.10815 -0.00033 -0.00728 0.01552 0.00825 3.11640 D56 -1.08691 -0.00028 -0.00461 0.01079 0.00619 -1.08072 D57 -1.13131 0.00045 -0.00124 0.00520 0.00395 -1.12736 D58 0.96359 0.00052 -0.00032 0.00400 0.00368 0.96727 D59 3.05172 0.00056 0.00235 -0.00073 0.00162 3.05334 D60 3.09118 -0.00017 -0.00547 0.01063 0.00515 3.09633 D61 -1.09711 -0.00010 -0.00455 0.00943 0.00488 -1.09222 D62 0.99102 -0.00005 -0.00188 0.00470 0.00282 0.99384 D63 2.38684 -0.00005 -0.01124 0.01063 -0.00060 2.38625 D64 -0.78556 -0.00016 -0.00370 -0.01224 -0.01594 -0.80150 D65 -1.74204 -0.00025 -0.01682 0.01881 0.00198 -1.74006 D66 1.36874 -0.00035 -0.00928 -0.00407 -0.01336 1.35538 D67 0.32722 -0.00025 -0.01258 0.01069 -0.00190 0.32532 D68 -2.84519 -0.00035 -0.00504 -0.01219 -0.01723 -2.86242 D69 -0.01063 -0.00010 -0.00148 0.00080 -0.00068 -0.01131 D70 -3.13816 -0.00007 0.00014 -0.00082 -0.00069 -3.13885 D71 3.10416 -0.00002 -0.00191 0.00252 0.00061 3.10477 D72 -0.02338 0.00001 -0.00030 0.00090 0.00060 -0.02278 D73 2.85811 0.00005 -0.00023 0.00179 0.00156 2.85967 D74 -0.28402 0.00003 -0.00144 0.00363 0.00219 -0.28183 D75 -0.29825 0.00001 -0.00192 0.00347 0.00155 -0.29670 D76 2.84280 -0.00000 -0.00313 0.00531 0.00218 2.84499 D77 3.13069 -0.00001 -0.00239 0.00432 0.00192 3.13262 D78 -0.02851 -0.00004 -0.00438 0.00738 0.00300 -0.02551 D79 -0.01036 0.00000 -0.00120 0.00249 0.00130 -0.00906 D80 3.11362 -0.00003 -0.00318 0.00556 0.00237 3.11599 D81 -3.13413 0.00002 0.00251 -0.00435 -0.00184 -3.13596 D82 -0.00219 0.00005 0.00377 -0.00645 -0.00267 -0.00486 D83 0.00694 0.00001 0.00133 -0.00255 -0.00122 0.00572 D84 3.13888 0.00003 0.00259 -0.00465 -0.00205 3.13682 D85 0.00692 -0.00001 -0.00015 -0.00008 -0.00023 0.00669 D86 3.13912 -0.00002 -0.00055 0.00056 0.00001 3.13913 D87 -3.11731 0.00002 0.00184 -0.00314 -0.00130 -3.11861 D88 0.01490 0.00001 0.00144 -0.00250 -0.00106 0.01383 D89 3.13828 0.00002 0.00156 -0.00283 -0.00127 3.13701 D90 0.00005 0.00002 0.00139 -0.00234 -0.00094 -0.00089 D91 0.00607 0.00002 0.00193 -0.00343 -0.00149 0.00458 D92 -3.13216 0.00002 0.00177 -0.00294 -0.00117 -3.13333 D93 3.14153 -0.00001 -0.00143 0.00277 0.00134 -3.14031 D94 0.00455 -0.00003 -0.00229 0.00397 0.00168 0.00623 D95 -0.00342 -0.00001 -0.00126 0.00229 0.00102 -0.00240 D96 -3.14040 -0.00003 -0.00213 0.00348 0.00135 -3.13905 D97 -0.00014 -0.00000 -0.00011 0.00018 0.00007 -0.00007 D98 -3.13204 -0.00002 -0.00136 0.00224 0.00089 -3.13116 D99 3.13683 0.00002 0.00075 -0.00101 -0.00026 3.13658 D100 0.00493 -0.00000 -0.00050 0.00106 0.00056 0.00549 D101 -3.13085 0.00008 0.00309 -0.00319 -0.00010 -3.13095 D102 0.01165 0.00016 0.00047 0.00286 0.00333 0.01499 D103 0.00581 -0.00027 -0.00460 0.00367 -0.00093 0.00488 D104 -3.13488 -0.00018 -0.00721 0.00972 0.00251 -3.13237 D105 -0.01303 0.00042 0.00027 0.00416 0.00443 -0.00860 D106 3.13117 -0.00012 -0.00396 0.00436 0.00041 3.13158 D107 3.13361 0.00078 0.00815 -0.00286 0.00528 3.13890 D108 -0.00537 0.00024 0.00393 -0.00266 0.00127 -0.00410 D109 3.13860 0.00012 0.00232 -0.00224 0.00008 3.13868 D110 -0.00249 0.00010 0.00226 -0.00247 -0.00021 -0.00270 D111 -0.00391 0.00004 0.00496 -0.00833 -0.00337 -0.00728 D112 3.13819 0.00002 0.00490 -0.00856 -0.00366 3.13453 D113 3.14044 0.00009 0.00100 -0.00024 0.00076 3.14120 D114 0.00157 -0.00007 -0.00144 0.00160 0.00015 0.00172 D115 -0.00166 0.00011 0.00106 -0.00001 0.00105 -0.00061 D116 -3.14052 -0.00005 -0.00138 0.00183 0.00044 -3.14008 D117 0.00221 -0.00014 -0.00182 0.00110 -0.00072 0.00149 D118 -3.13717 -0.00026 -0.00263 0.00072 -0.00192 -3.13909 D119 3.14104 0.00002 0.00066 -0.00075 -0.00010 3.14095 D120 0.00167 -0.00009 -0.00016 -0.00113 -0.00129 0.00037 D121 -3.13766 -0.00057 -0.00488 0.00048 -0.00440 3.14113 D122 0.00137 -0.00004 -0.00072 0.00028 -0.00045 0.00092 D123 0.00177 -0.00046 -0.00407 0.00085 -0.00323 -0.00146 D124 3.14079 0.00008 0.00008 0.00064 0.00072 3.14152 Item Value Threshold Converged? Maximum Force 0.002288 0.000002 NO RMS Force 0.000507 0.000001 NO Maximum Displacement 0.412201 0.000006 NO RMS Displacement 0.107549 0.000004 NO Predicted change in Energy=-2.747423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968191 7.964173 6.725273 2 9 0 -1.992057 10.793835 2.752360 3 9 0 2.438474 9.288012 0.011512 4 8 0 1.082577 8.472686 4.540172 5 7 0 1.098963 11.280632 5.064824 6 7 0 2.116173 11.039934 5.920904 7 7 0 2.665248 12.703199 4.490100 8 7 0 -0.488609 7.385345 6.511011 9 7 0 3.772134 4.137390 11.945500 10 6 0 3.028605 11.915346 5.535634 11 6 0 1.442817 12.269039 4.221638 12 6 0 -0.119312 10.497292 5.111682 13 6 0 -0.055075 9.231427 4.210855 14 6 0 -1.358304 8.384306 4.413209 15 6 0 -1.398675 7.175657 3.468689 16 6 0 -1.475504 7.913648 5.838787 17 6 0 -2.185137 7.243389 8.068449 18 6 0 -0.863930 7.008909 7.783901 19 6 0 2.985894 4.628351 11.241818 20 6 0 0.124756 6.401026 8.685282 21 6 0 -0.110192 6.314259 10.066977 22 6 0 0.821746 5.730377 10.909237 23 6 0 2.019093 5.226264 10.377522 24 6 0 2.270335 5.312250 9.000203 25 6 0 1.327826 5.895334 8.167869 26 6 0 0.084655 9.645433 2.750037 27 6 0 1.211444 9.271874 2.014625 28 6 0 1.336875 9.663019 0.690504 29 6 0 0.374532 10.422544 0.043224 30 6 0 -0.755499 10.798794 0.762312 31 6 0 -0.879269 10.408047 2.086384 32 1 0 3.986443 11.992229 6.033403 33 1 0 0.779480 12.644829 3.455651 34 1 0 0.874323 8.033961 5.390969 35 1 0 -2.214042 9.027962 4.195515 36 1 0 -2.736630 7.016440 8.969813 37 1 0 -1.021272 6.718878 10.494503 38 1 0 0.630734 5.670856 11.975147 39 1 0 3.194559 4.920567 8.588989 40 1 0 1.516602 5.953606 7.101911 41 1 0 1.982725 8.672949 2.482522 42 1 0 0.504716 10.709600 -0.994208 43 1 0 -1.541836 11.390824 0.307449 44 1 0 -0.955184 11.135132 4.823339 45 1 0 -0.256098 10.198230 6.151220 46 1 0 -0.528766 6.534741 3.630724 47 1 0 -2.302621 6.588283 3.646709 48 1 0 -1.404884 7.502134 2.425807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.974321 0.000000 3 F 8.721191 5.423040 0.000000 4 O 4.630548 4.247043 4.797080 0.000000 5 N 5.504338 3.890870 5.594712 2.856587 0.000000 6 N 5.996506 5.194015 6.172036 3.092815 1.351120 7 N 7.693504 5.325026 5.636727 4.517145 2.192545 8 N 2.555245 5.292033 7.377767 2.745021 4.448045 9 N 9.344892 12.729807 13.066279 8.992630 10.272071 10 C 7.279325 5.849056 6.145492 4.077975 2.085196 11 C 6.652598 4.016636 5.253858 3.826687 1.343930 12 C 4.139623 3.026799 5.832355 2.422847 1.449142 13 C 4.051479 2.884481 4.884207 1.406552 2.502061 14 C 2.848489 2.994310 5.882784 2.445778 3.853761 15 C 3.700065 3.735832 5.580129 2.997828 5.063266 16 C 1.736815 4.253038 7.152988 2.922790 4.308536 17 C 1.713716 6.395603 9.511703 4.963654 6.008861 18 C 2.541876 6.396463 8.747012 4.056268 5.430833 19 C 8.184010 11.613100 12.170944 7.956983 9.271925 20 C 3.981380 7.679664 9.429861 4.731927 6.153645 21 C 4.696527 8.781324 10.791260 6.052031 7.151815 22 C 6.071162 10.004535 11.577175 6.939256 8.064697 23 C 6.760774 10.258180 11.141268 6.744700 8.107205 24 C 6.296837 9.340840 9.830133 5.593836 7.244370 25 C 4.981660 8.021513 8.903368 4.456801 6.219541 26 C 5.286682 2.373093 3.628738 2.361305 3.010139 27 C 6.431923 3.622574 2.349112 2.652111 3.653968 28 C 7.605137 4.075756 1.347287 4.037512 4.669899 29 C 7.865569 3.616355 2.355425 4.952354 5.145638 30 C 6.963332 2.342945 3.612150 4.802242 4.709863 31 C 5.644060 1.353017 4.070257 3.689923 3.680478 32 H 8.066650 6.924150 6.780278 4.800974 3.127627 33 H 6.829642 3.406202 5.087492 4.321438 2.133668 34 H 4.068188 4.774442 5.740886 0.979645 3.270735 35 H 2.846061 2.291349 6.262541 3.360776 4.099540 36 H 2.447402 7.312990 10.592115 6.027330 6.938591 37 H 4.421351 8.802754 11.334170 6.554089 7.401785 38 H 6.765555 10.871235 12.628552 7.958220 8.912990 39 H 7.121549 9.770492 9.655017 5.785408 7.567145 40 H 4.929260 7.393044 7.889353 3.618930 5.718510 41 H 6.558572 4.513298 2.586871 2.254838 3.774829 42 H 8.898811 4.503082 2.602269 5.997255 6.114825 43 H 7.413831 2.556694 4.511348 5.772262 5.442295 44 H 4.210052 2.341055 6.171098 3.364710 2.073405 45 H 3.560337 3.862713 6.766479 2.713858 2.046470 46 H 4.191695 4.588314 5.429891 2.679394 5.218202 47 H 3.437094 4.310798 6.556004 3.976031 5.966571 48 H 4.598132 3.359569 4.877457 3.405873 5.245066 6 7 8 9 10 6 N 0.000000 7 N 2.261666 0.000000 8 N 4.526493 6.504650 0.000000 9 N 9.310375 11.409701 7.631305 0.000000 10 C 1.321859 1.358632 5.817480 10.106227 0.000000 11 C 2.202638 1.324728 5.729058 11.454584 2.089595 12 C 2.438585 3.606406 3.432014 10.113989 3.478505 13 C 3.302920 4.419427 2.981055 10.021051 4.297388 14 C 4.625744 5.903196 2.480940 10.054506 5.742218 15 C 5.770629 6.936315 3.182438 10.383866 6.807182 16 C 4.762411 6.473375 1.305738 8.893244 6.032619 17 C 6.125926 8.132671 2.307373 7.756793 7.444827 18 C 5.347984 7.465196 1.379427 6.859856 6.654296 19 C 8.377168 10.530512 6.484884 1.163780 9.255412 20 C 5.755606 7.985677 2.464256 5.390402 6.982861 21 C 6.669230 8.923182 3.733005 4.831155 7.858581 22 C 7.399352 9.655261 4.878559 3.509450 8.485262 23 C 7.325956 9.538543 5.089215 2.591786 8.319063 24 C 6.504784 8.667359 4.255064 3.508628 7.495271 25 C 5.668973 7.852496 2.874847 4.830684 6.786888 26 C 4.015731 4.363166 4.425105 11.335456 4.645309 27 C 4.382190 4.473871 5.163977 11.469190 4.763143 28 C 5.464457 5.044225 6.511412 12.772549 5.604482 29 C 6.161299 5.497588 7.197351 13.882040 6.280058 30 C 5.908953 5.405985 6.691069 13.781780 6.192798 31 C 4.906679 4.858928 5.372771 12.576122 5.425934 32 H 2.101768 2.152398 6.440309 9.833480 1.082191 33 H 3.231085 2.151654 6.213328 12.385880 3.149133 34 H 3.295285 5.081413 1.879570 8.157356 4.441510 35 H 5.076984 6.115686 3.322172 10.945970 6.133372 36 H 7.002432 9.032571 3.351924 7.714120 8.308478 37 H 7.030854 9.244208 4.073833 5.634378 8.245919 38 H 8.227235 10.469910 5.835168 3.495824 9.284975 39 H 6.762267 8.811948 4.894778 3.494728 7.633967 40 H 5.255949 7.327889 2.533754 5.643263 6.346789 41 H 4.176470 4.554023 4.898381 10.645245 4.574768 42 H 7.108072 6.222538 8.268354 14.876357 7.103709 43 H 6.709324 6.075891 7.459043 14.706964 6.964048 44 H 3.262967 3.959471 4.138458 11.047222 4.121490 45 H 2.527683 4.191473 2.845318 9.302371 3.757221 46 H 5.704156 6.999295 3.003530 9.663361 6.725659 47 H 6.671950 7.923587 3.482840 10.572580 7.769660 48 H 6.093405 6.919419 4.188328 11.346699 6.985936 11 12 13 14 15 11 C 0.000000 12 C 2.524186 0.000000 13 C 3.386869 1.555002 0.000000 14 C 4.793134 2.547092 1.567472 0.000000 15 C 5.880778 3.920390 2.565592 1.534463 0.000000 16 C 5.486456 3.007184 2.530676 1.505831 2.483525 17 C 7.295010 4.857776 4.834303 3.917413 4.667001 18 C 6.758681 4.456908 4.284914 3.673920 4.351415 19 C 10.490192 9.036888 8.937015 8.922396 9.280881 20 C 7.489658 5.441469 5.297547 4.937963 5.489421 21 C 8.487593 6.484813 6.542712 6.148819 6.777877 22 C 9.373570 7.564437 7.608842 7.348084 7.898156 23 C 9.371642 7.751489 7.640110 7.546726 7.950676 24 C 8.480353 6.907653 6.611000 6.606441 6.894314 25 C 7.497338 5.710736 5.357227 5.244783 5.581696 26 C 3.300534 2.518856 1.524767 2.537462 2.969262 27 C 3.729268 3.586687 2.535573 3.625546 3.649815 28 C 4.389928 4.728986 3.810074 4.770496 4.624772 29 C 4.691473 5.093009 4.355740 5.123856 5.041859 30 C 4.354441 4.405980 3.852231 4.418391 4.567852 31 C 3.662606 3.120565 2.564587 3.120756 3.553715 32 H 3.135147 4.465605 5.222793 6.648944 7.666591 33 H 1.080727 2.856953 3.594179 4.862005 5.886966 34 H 4.430170 2.670827 1.921035 2.462394 3.098123 35 H 4.886500 2.717754 2.168588 1.092690 2.150379 36 H 8.222089 5.818235 5.894454 4.953128 5.663731 37 H 8.730685 6.638125 6.835984 6.314221 7.050755 38 H 10.213344 8.424026 8.569261 8.276593 8.873712 39 H 8.725961 7.360249 6.950661 7.082598 7.238834 40 H 6.941622 5.223247 4.644619 4.626284 4.815865 41 H 4.030867 3.828743 2.729773 3.869540 3.827306 42 H 5.524214 6.141366 5.439765 6.173977 6.002424 43 H 5.000029 5.089462 4.702130 5.092160 5.270821 44 H 2.719963 1.090259 2.193041 2.810296 4.208230 45 H 3.301189 1.090316 2.177185 2.743331 4.199691 46 H 6.092495 4.250024 2.798759 2.172856 1.092598 47 H 6.828605 4.710981 3.515102 2.169091 1.092620 48 H 5.835906 4.223458 2.828222 2.174894 1.092807 16 17 18 19 20 16 C 0.000000 17 C 2.433972 0.000000 18 C 2.230705 1.371691 0.000000 19 C 7.738863 6.606683 5.696086 0.000000 20 C 3.598805 2.534890 1.469528 4.226625 0.000000 21 C 4.722258 3.027012 2.502618 3.715950 1.404212 22 C 5.979423 4.404614 3.774105 2.451247 2.425188 23 C 6.327271 5.203477 4.268081 1.428010 2.798616 24 C 5.549156 4.944562 3.765855 2.450425 2.426544 25 C 4.166158 3.764047 2.488227 3.715320 1.403858 26 C 3.869567 6.261571 5.761150 10.280984 6.764238 27 C 4.867102 7.231894 6.535497 10.481033 7.343046 28 C 6.121649 8.526033 7.886959 11.806666 8.719307 29 C 6.580709 9.003508 8.550132 12.876350 9.535206 30 C 5.883287 8.250115 7.979830 12.723696 9.104321 31 C 4.545112 6.892419 6.634461 11.496362 7.785226 32 H 6.819499 8.048682 7.171041 9.074987 7.294288 33 H 5.757461 7.696909 7.293705 11.391074 8.170849 34 H 2.395142 4.141763 3.130236 7.091498 3.752443 35 H 2.118366 4.264405 4.333115 9.800321 5.703400 36 H 3.492670 1.080790 2.216630 6.603957 2.940616 37 H 4.827991 2.741429 2.730612 4.581066 2.165108 38 H 6.864494 5.065993 4.646607 2.677941 3.407693 39 H 6.191255 5.882823 4.634725 2.677019 3.409505 40 H 3.793408 4.037401 2.691785 4.588458 2.155106 41 H 4.878565 7.114583 6.243164 9.700020 6.862063 42 H 7.643849 10.068847 9.624110 13.887338 10.601920 43 H 6.533823 8.823160 8.692414 13.630546 9.892608 44 H 3.417577 5.214325 5.079269 9.953250 6.204244 45 H 2.608425 4.015974 3.634126 8.212688 4.580969 46 H 2.770061 4.789483 4.193573 8.597437 5.098385 47 H 2.691825 4.471549 4.400354 9.460201 5.595931 48 H 3.438424 5.702205 5.407871 10.259610 6.537069 21 22 23 24 25 21 C 0.000000 22 C 1.385217 0.000000 23 C 2.411229 1.403742 0.000000 24 C 2.794448 2.432622 1.402685 0.000000 25 C 2.418679 2.792566 2.409994 1.386034 0.000000 26 C 8.041909 9.079840 9.024944 7.913168 6.705342 27 C 8.679550 9.581658 9.325089 8.099269 7.019755 28 C 10.061136 10.961457 10.676541 9.426114 8.372963 29 C 10.843827 11.844267 11.683476 10.485067 9.349558 30 C 10.349120 11.451490 11.454419 10.349912 9.122852 31 C 9.002247 10.129994 10.197761 9.148116 7.887984 32 H 8.080314 8.543995 8.277688 7.507932 6.985436 33 H 9.196590 10.166975 10.221743 9.312970 8.249930 34 H 5.078553 5.980012 5.836041 4.731081 3.534199 35 H 6.801797 8.072430 8.401758 7.549912 6.175579 36 H 2.931724 4.251748 5.272881 5.289129 4.291829 37 H 1.084694 2.132101 3.389012 3.878945 3.407303 38 H 2.145705 1.084524 2.162778 3.415726 3.877073 39 H 3.879202 3.416078 2.161949 1.084760 2.147605 40 H 3.401197 3.876646 3.392808 2.140785 1.084111 41 H 8.213871 9.000896 8.614638 7.338745 6.361384 42 H 11.918345 12.906788 12.715209 11.495088 10.382597 43 H 11.093669 12.248472 12.332411 11.271453 10.011071 44 H 7.172906 8.331087 8.637708 7.858507 6.622198 45 H 5.517216 6.615299 6.910757 6.194543 5.009051 46 H 6.453618 7.446317 7.329597 6.177439 4.943831 47 H 6.789822 7.952483 8.113948 7.155423 5.839624 48 H 7.840584 8.947937 8.951702 7.843819 6.559023 26 27 28 29 30 26 C 0.000000 27 C 1.396435 0.000000 28 C 2.410402 1.386371 0.000000 29 C 2.831036 2.431231 1.386345 0.000000 30 C 2.446866 2.787228 2.381842 1.391266 0.000000 31 C 1.396841 2.380571 2.723021 2.397234 1.386063 32 H 5.613545 5.590306 6.402499 7.168825 7.189902 33 H 3.158647 3.693233 4.104621 4.092333 3.608058 34 H 3.192951 3.611893 4.996214 5.878222 5.632503 35 H 2.784724 4.068136 5.029653 5.087936 4.129174 36 H 7.318256 8.309567 9.599207 10.048127 9.251711 37 H 8.352518 9.132970 10.504629 11.175627 10.556131 38 H 10.059727 10.607382 11.990795 12.845815 12.407460 39 H 8.129527 8.129506 9.398293 10.547720 10.555254 40 H 5.883780 6.081488 7.409331 8.432129 8.296313 41 H 2.149408 1.082826 2.146786 3.405516 3.869911 42 H 3.915134 3.408753 2.150831 1.084258 2.163668 43 H 3.414396 3.871040 3.379203 2.163295 1.084308 44 H 2.756638 4.006855 4.949846 5.012527 4.079821 45 H 3.462621 4.485893 5.713443 6.144561 5.445219 46 H 3.290638 3.623810 4.680986 5.366666 5.144059 47 H 3.981115 4.713175 5.607057 5.903712 5.333080 48 H 2.630130 3.185314 3.898454 4.167951 3.749251 31 32 33 34 35 31 C 0.000000 32 H 6.462487 0.000000 33 H 3.103149 4.165969 0.000000 34 H 4.430762 5.076012 5.001455 0.000000 35 H 2.852137 7.114121 4.752925 3.457622 0.000000 36 H 7.895212 8.864574 8.628312 5.184830 5.207037 37 H 9.182951 8.531521 9.375769 5.600785 6.814090 38 H 11.068366 9.301874 11.010914 6.999643 8.937873 39 H 9.433577 7.560853 9.583736 5.030313 8.088651 40 H 7.123044 6.611111 7.655784 2.769065 5.640612 41 H 3.370237 5.257496 4.262700 3.177408 4.546783 42 H 3.390634 7.947004 4.860232 6.932975 6.095308 43 H 2.137628 7.981860 4.107579 6.553512 4.599134 44 H 2.832902 5.159316 2.675596 3.645075 2.533585 45 H 4.117676 4.607761 3.784754 2.557322 3.004639 46 H 4.184535 7.479582 6.251026 2.704586 3.061910 47 H 4.364762 8.628515 6.798353 3.901974 2.502213 48 H 2.972509 7.889366 5.681490 3.777540 2.472803 36 37 38 39 40 36 H 0.000000 37 H 2.314233 0.000000 38 H 4.709752 2.453524 0.000000 39 H 6.302120 4.963683 4.313027 0.000000 40 H 4.765359 4.305360 4.961162 2.468625 0.000000 41 H 8.191537 8.776915 10.047406 7.268965 5.380600 42 H 11.109791 12.257446 13.914345 11.514592 9.444074 43 H 9.777490 11.219364 13.174720 11.527426 9.223995 44 H 6.109863 7.188169 9.139027 8.367874 6.176555 45 H 4.921513 5.617427 7.429785 6.760435 4.697138 46 H 5.797635 6.883890 8.468775 6.407270 4.070675 47 H 5.357903 6.967869 8.877450 7.578021 5.189191 48 H 6.695779 8.115695 9.934144 8.111978 5.727039 41 42 43 44 45 41 H 0.000000 42 H 4.291865 0.000000 43 H 4.953818 2.519276 0.000000 44 H 4.491445 6.013006 4.561008 0.000000 45 H 4.560500 7.203991 6.101234 1.769118 0.000000 46 H 3.492547 6.315657 5.970929 4.771558 4.455155 47 H 4.905645 6.812085 5.898631 4.886091 4.846912 48 H 3.584678 5.062698 4.430361 4.375964 4.739974 46 47 48 46 H 0.000000 47 H 1.774735 0.000000 48 H 1.776304 1.769649 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2272276 0.0719059 0.0653869 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7419386680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-67445.chk" B after Tr= -0.032690 -0.002934 0.000627 Rot= 0.999999 -0.000158 -0.000499 0.000938 Ang= -0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2431 624. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2442 573. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20907975 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 -0.000492869 0.000940713 -0.000242538 2 9 -0.000809430 0.000537803 0.000634387 3 9 -0.001667320 0.000550335 0.000792764 4 8 -0.002679386 0.000547727 0.000325717 5 7 -0.000657414 -0.001700220 0.001373930 6 7 -0.000254539 -0.000832006 0.000338252 7 7 -0.001575766 -0.000562749 -0.000494589 8 7 -0.000527490 0.000987384 0.000731557 9 7 -0.000829366 0.000695038 -0.000778678 10 6 -0.001427859 0.000310483 -0.000838520 11 6 0.002410227 0.001844571 0.000331140 12 6 0.001719044 -0.000004099 -0.000381093 13 6 0.001100999 -0.000257740 0.000346201 14 6 0.000785946 0.000012112 0.000280118 15 6 -0.000162699 -0.000352377 0.000290496 16 6 0.000538067 -0.000732355 -0.000679489 17 6 -0.000031333 -0.000241882 -0.000066040 18 6 0.000465842 -0.000028404 -0.000265661 19 6 0.001303015 -0.001230478 0.001367189 20 6 0.000470605 -0.000052276 0.000143140 21 6 0.000605270 -0.000381026 -0.000916593 22 6 0.000348764 0.000016215 -0.001201360 23 6 0.000075698 0.000140063 0.000059647 24 6 -0.001231636 0.000419114 0.000782459 25 6 -0.000734145 0.000207507 0.000241128 26 6 0.000070768 -0.000094317 -0.000784050 27 6 -0.000229903 0.000005762 0.000317872 28 6 0.001690654 -0.000424533 -0.001043445 29 6 0.000033112 -0.000105827 -0.000008027 30 6 0.000099747 -0.000112834 0.000216148 31 6 0.000821275 0.000070121 -0.000417864 32 1 -0.000189671 -0.000025107 -0.000135060 33 1 0.000166159 0.000042018 -0.000405704 34 1 0.001330639 -0.000581094 -0.000816738 35 1 -0.000265951 0.000427126 -0.000158421 36 1 0.000156040 -0.000087700 -0.000108121 37 1 -0.000185786 0.000249445 -0.000130037 38 1 0.000422333 -0.000176433 0.000088238 39 1 0.000071868 -0.000021948 0.000370789 40 1 -0.000305227 0.000311990 -0.000143305 41 1 -0.000041630 0.000230561 0.000215275 42 1 0.000206556 -0.000094182 0.000099740 43 1 -0.000167691 0.000021410 0.000131495 44 1 -0.000445660 0.000297145 -0.000612160 45 1 -0.000056733 -0.000393321 0.000835279 46 1 0.000153653 0.000209529 0.000017675 47 1 -0.000145621 -0.000372396 0.000069307 48 1 0.000068844 -0.000208868 0.000227551 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679386 RMS 0.000691735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002690947 RMS 0.000503584 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= -2.03D-05 DEPred=-2.75D-04 R= 7.40D-02 Trust test= 7.40D-02 RLast= 2.54D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 1 0 Eigenvalues --- 0.00240 0.00312 0.00444 0.00603 0.00802 Eigenvalues --- 0.01076 0.01168 0.01265 0.01485 0.01567 Eigenvalues --- 0.01693 0.01704 0.01753 0.01792 0.01848 Eigenvalues --- 0.02001 0.02069 0.02077 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 --- 0.02492 0.02524 0.02548 0.04179 0.04492 Eigenvalues --- 0.04899 0.05369 0.05454 0.05545 0.05632 Eigenvalues --- 0.05902 0.06609 0.07241 0.09601 0.12592 Eigenvalues --- 0.15471 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16054 0.16398 0.16497 Eigenvalues --- 0.17643 0.18747 0.20221 0.21897 0.22075 Eigenvalues --- 0.22298 0.22700 0.23221 0.23519 0.23697 Eigenvalues --- 0.23729 0.24308 0.24617 0.24936 0.24991 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25168 Eigenvalues --- 0.26080 0.27232 0.27983 0.29024 0.29142 Eigenvalues --- 0.30286 0.31039 0.33344 0.34175 0.34422 Eigenvalues --- 0.34486 0.34567 0.34655 0.34669 0.35273 Eigenvalues --- 0.35380 0.35415 0.35432 0.35452 0.35496 Eigenvalues --- 0.35504 0.35675 0.35809 0.35867 0.35954 Eigenvalues --- 0.36058 0.39198 0.41109 0.41622 0.42363 Eigenvalues --- 0.42847 0.42952 0.44378 0.45370 0.46221 Eigenvalues --- 0.46624 0.46673 0.46869 0.46887 0.47495 Eigenvalues --- 0.47735 0.48022 0.48264 0.49212 0.51766 Eigenvalues --- 0.52007 0.53641 0.54167 0.56377 0.59412 Eigenvalues --- 0.62788 0.63870 1.26301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.32094173D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.31487 0.23260 0.17240 0.28013 Iteration 1 RMS(Cart)= 0.06296103 RMS(Int)= 0.00033325 Iteration 2 RMS(Cart)= 0.00108362 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28210 0.00013 0.00397 0.00000 0.00397 3.28607 R2 3.23845 0.00045 0.00185 0.00000 0.00185 3.24030 R3 2.55683 0.00113 0.00301 0.00000 0.00301 2.55984 R4 2.54600 -0.00192 -0.00602 0.00000 -0.00602 2.53998 R5 2.65800 -0.00119 -0.00573 0.00000 -0.00573 2.65227 R6 1.85126 -0.00073 -0.00502 0.00000 -0.00502 1.84624 R7 2.55325 -0.00096 -0.00047 0.00000 -0.00047 2.55277 R8 2.53966 0.00146 0.00383 0.00000 0.00383 2.54349 R9 2.73848 -0.00179 -0.00588 0.00000 -0.00588 2.73260 R10 2.49795 -0.00009 -0.00046 0.00000 -0.00046 2.49749 R11 2.56744 -0.00035 -0.00055 0.00000 -0.00055 2.56690 R12 2.50337 -0.00257 -0.00481 0.00000 -0.00481 2.49856 R13 2.46749 -0.00067 -0.00227 0.00000 -0.00227 2.46521 R14 2.60674 -0.00081 -0.00103 0.00000 -0.00103 2.60571 R15 2.19923 -0.00132 -0.00102 0.00000 -0.00102 2.19821 R16 2.04504 -0.00023 -0.00045 0.00000 -0.00045 2.04460 R17 2.04228 0.00020 0.00051 0.00000 0.00051 2.04279 R18 2.93853 -0.00081 -0.00028 0.00000 -0.00028 2.93825 R19 2.06029 0.00068 0.00130 0.00000 0.00130 2.06160 R20 2.06040 0.00091 0.00133 0.00000 0.00133 2.06173 R21 2.96209 -0.00086 -0.00124 0.00000 -0.00124 2.96085 R22 2.88139 0.00001 0.00065 0.00000 0.00065 2.88205 R23 2.89972 0.00020 -0.00025 0.00000 -0.00025 2.89947 R24 2.84561 -0.00103 -0.00197 0.00000 -0.00197 2.84363 R25 2.06488 0.00049 0.00121 0.00000 0.00121 2.06609 R26 2.06471 0.00000 -0.00036 0.00000 -0.00036 2.06435 R27 2.06475 0.00033 0.00050 0.00000 0.00050 2.06525 R28 2.06511 -0.00028 -0.00000 0.00000 -0.00000 2.06511 R29 2.59212 0.00012 0.00011 0.00000 0.00011 2.59224 R30 2.04240 -0.00015 -0.00029 0.00000 -0.00029 2.04211 R31 2.77700 -0.00014 -0.00006 0.00000 -0.00006 2.77695 R32 2.69855 0.00090 0.00156 0.00000 0.00156 2.70011 R33 2.65358 -0.00100 -0.00158 0.00000 -0.00158 2.65199 R34 2.65291 -0.00132 -0.00171 0.00000 -0.00171 2.65120 R35 2.61768 0.00023 -0.00022 0.00000 -0.00022 2.61746 R36 2.04978 0.00020 0.00066 0.00000 0.00066 2.05044 R37 2.65269 -0.00099 -0.00113 0.00000 -0.00113 2.65155 R38 2.04945 0.00002 0.00030 0.00000 0.00030 2.04975 R39 2.65069 -0.00074 -0.00119 0.00000 -0.00119 2.64950 R40 2.61922 0.00036 -0.00007 0.00000 -0.00007 2.61916 R41 2.04990 -0.00007 0.00017 0.00000 0.00017 2.05007 R42 2.04867 0.00010 0.00014 0.00000 0.00014 2.04881 R43 2.63888 -0.00048 -0.00053 0.00000 -0.00053 2.63835 R44 2.63965 -0.00010 -0.00041 0.00000 -0.00041 2.63923 R45 2.61986 0.00008 0.00073 0.00000 0.00073 2.62059 R46 2.04624 -0.00006 -0.00009 0.00000 -0.00009 2.04615 R47 2.61981 -0.00017 0.00057 0.00000 0.00057 2.62039 R48 2.62911 0.00024 -0.00016 0.00000 -0.00015 2.62896 R49 2.04895 -0.00010 -0.00003 0.00000 -0.00003 2.04892 R50 2.61928 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0.00212 0.00000 0.00212 2.09910 A56 2.09763 -0.00069 -0.00382 0.00000 -0.00382 2.09382 A57 2.09277 0.00037 0.00102 0.00000 0.00102 2.09379 A58 2.09290 0.00062 0.00246 0.00000 0.00246 2.09536 A59 2.09751 -0.00098 -0.00348 0.00000 -0.00348 2.09403 A60 2.08707 0.00069 0.00274 0.00000 0.00274 2.08981 A61 2.09752 -0.00072 -0.00369 0.00000 -0.00369 2.09383 A62 2.09859 0.00003 0.00096 0.00000 0.00096 2.09954 A63 2.10942 -0.00006 -0.00054 0.00000 -0.00054 2.10888 A64 2.08548 -0.00041 -0.00263 0.00000 -0.00263 2.08285 A65 2.08824 0.00047 0.00318 0.00000 0.00318 2.09142 A66 2.10117 -0.00020 -0.00074 0.00000 -0.00073 2.10045 A67 2.14145 -0.00016 -0.00026 0.00000 -0.00026 2.14119 A68 2.04055 0.00036 0.00094 0.00000 0.00095 2.04149 A69 2.09499 -0.00007 0.00040 0.00000 0.00040 2.09539 A70 2.08880 -0.00017 -0.00221 0.00000 -0.00221 2.08659 A71 2.09938 0.00024 0.00181 0.00000 0.00182 2.10120 A72 2.06779 0.00030 0.00246 0.00000 0.00246 2.07025 A73 2.07689 -0.00016 -0.00036 0.00000 -0.00036 2.07653 A74 2.13850 -0.00014 -0.00210 0.00000 -0.00210 2.13640 A75 2.06084 0.00009 0.00171 0.00000 0.00172 2.06255 A76 2.10416 -0.00027 -0.00351 0.00000 -0.00351 2.10065 A77 2.11819 0.00019 0.00179 0.00000 0.00179 2.11998 A78 2.08292 -0.00001 -0.00046 0.00000 -0.00046 2.08246 A79 2.11749 0.00021 0.00198 0.00000 0.00198 2.11947 A80 2.08277 -0.00020 -0.00152 0.00000 -0.00152 2.08125 A81 2.08216 0.00011 0.00097 0.00000 0.00097 2.08313 A82 2.05247 0.00011 -0.00048 0.00000 -0.00048 2.05199 A83 2.14856 -0.00022 -0.00049 0.00000 -0.00049 2.14807 A84 3.14176 -0.00001 -0.00183 0.00000 -0.00183 3.13992 A85 3.14596 -0.00027 -0.00179 0.00000 -0.00179 3.14418 D1 0.00890 -0.00040 -0.00551 0.00000 -0.00551 0.00339 D2 3.10864 0.00007 0.00817 0.00000 0.00818 3.11682 D3 0.00159 0.00032 0.00324 0.00000 0.00325 0.00484 D4 -3.11694 0.00016 0.00473 0.00000 0.00473 -3.11221 D5 1.30343 -0.00019 -0.05057 0.00000 -0.05057 1.25286 D6 -0.80162 0.00087 -0.05058 0.00000 -0.05058 -0.85219 D7 -2.90053 -0.00005 -0.05008 0.00000 -0.05008 -2.95060 D8 0.00109 0.00006 0.00143 0.00000 0.00144 0.00253 D9 3.11071 0.00010 -0.00298 0.00000 -0.00300 3.10771 D10 -0.00285 -0.00001 -0.00108 0.00000 -0.00108 -0.00393 D11 -3.12480 -0.00017 -0.00765 0.00000 -0.00765 -3.13245 D12 -3.10906 -0.00003 0.00415 0.00000 0.00414 -3.10492 D13 0.05217 -0.00020 -0.00242 0.00000 -0.00243 0.04975 D14 -1.55991 -0.00003 -0.01703 0.00000 -0.01703 -1.57694 D15 2.57325 0.00009 -0.01514 0.00000 -0.01514 2.55811 D16 0.53732 -0.00006 -0.01799 0.00000 -0.01799 0.51933 D17 1.54277 0.00001 -0.02266 0.00000 -0.02266 1.52012 D18 -0.60725 0.00013 -0.02076 0.00000 -0.02076 -0.62801 D19 -2.64318 -0.00002 -0.02361 0.00000 -0.02361 -2.66679 D20 0.00099 -0.00010 -0.00139 0.00000 -0.00139 -0.00040 D21 3.13303 0.00002 -0.00027 0.00000 -0.00027 3.13276 D22 -0.00263 0.00010 0.00077 0.00000 0.00077 -0.00185 D23 -3.13448 -0.00003 -0.00037 0.00000 -0.00037 -3.13485 D24 0.00318 -0.00005 0.00021 0.00000 0.00021 0.00339 D25 3.12423 0.00013 0.00708 0.00000 0.00708 3.13131 D26 -0.01686 0.00035 0.00618 0.00000 0.00618 -0.01068 D27 -3.11613 -0.00010 -0.00756 0.00000 -0.00755 -3.12368 D28 0.01834 -0.00011 -0.00364 0.00000 -0.00364 0.01471 D29 -3.13629 -0.00015 -0.00493 0.00000 -0.00493 -3.14122 D30 0.94155 -0.00009 -0.02235 0.00000 -0.02235 0.91920 D31 3.05938 -0.00045 -0.02484 0.00000 -0.02484 3.03454 D32 -1.11080 0.00010 -0.02315 0.00000 -0.02315 -1.13396 D33 3.07075 0.00002 -0.01894 0.00000 -0.01894 3.05181 D34 -1.09461 -0.00035 -0.02143 0.00000 -0.02143 -1.11603 D35 1.01839 0.00021 -0.01974 0.00000 -0.01974 0.99865 D36 -1.12538 -0.00006 -0.01918 0.00000 -0.01918 -1.14456 D37 0.99245 -0.00043 -0.02167 0.00000 -0.02167 0.97078 D38 3.10545 0.00013 -0.01999 0.00000 -0.01999 3.08547 D39 -1.10818 0.00087 0.04837 0.00000 0.04837 -1.05982 D40 1.02794 0.00091 0.04434 0.00000 0.04433 1.07227 D41 3.09188 0.00030 0.04351 0.00000 0.04351 3.13538 D42 3.06610 0.00071 0.04593 0.00000 0.04593 3.11203 D43 -1.08096 0.00076 0.04190 0.00000 0.04189 -1.03907 D44 0.98297 0.00015 0.04107 0.00000 0.04107 1.02404 D45 0.95883 0.00081 0.04606 0.00000 0.04606 1.00489 D46 3.09495 0.00085 0.04203 0.00000 0.04202 3.13698 D47 -1.12430 0.00024 0.04120 0.00000 0.04120 -1.08310 D48 -0.01335 -0.00011 -0.00696 0.00000 -0.00696 -0.02031 D49 3.13435 0.00011 -0.00144 0.00000 -0.00144 3.13291 D50 2.06529 0.00055 -0.00317 0.00000 -0.00317 2.06212 D51 -1.07019 0.00077 0.00235 0.00000 0.00235 -1.06784 D52 -2.11505 -0.00029 -0.00265 0.00000 -0.00265 -2.11770 D53 1.03266 -0.00007 0.00287 0.00000 0.00287 1.03553 D54 1.02177 -0.00052 -0.01192 0.00000 -0.01192 1.00985 D55 3.11640 -0.00056 -0.01093 0.00000 -0.01092 3.10547 D56 -1.08072 -0.00036 -0.00726 0.00000 -0.00726 -1.08798 D57 -1.12736 0.00016 -0.00467 0.00000 -0.00468 -1.13204 D58 0.96727 0.00011 -0.00368 0.00000 -0.00368 0.96359 D59 3.05334 0.00032 -0.00001 0.00000 -0.00001 3.05332 D60 3.09633 0.00006 -0.00821 0.00000 -0.00821 3.08812 D61 -1.09222 0.00001 -0.00722 0.00000 -0.00722 -1.09944 D62 0.99384 0.00022 -0.00355 0.00000 -0.00355 0.99029 D63 2.38625 -0.00041 -0.00974 0.00000 -0.00974 2.37650 D64 -0.80150 0.00011 0.00530 0.00000 0.00530 -0.79620 D65 -1.74006 -0.00003 -0.01517 0.00000 -0.01518 -1.75524 D66 1.35538 0.00048 -0.00014 0.00000 -0.00014 1.35525 D67 0.32532 0.00014 -0.00967 0.00000 -0.00967 0.31565 D68 -2.86242 0.00065 0.00537 0.00000 0.00537 -2.85705 D69 -0.01131 -0.00019 -0.00057 0.00000 -0.00057 -0.01187 D70 -3.13885 -0.00014 0.00084 0.00000 0.00084 -3.13801 D71 3.10477 -0.00002 -0.00212 0.00000 -0.00212 3.10264 D72 -0.02278 0.00003 -0.00071 0.00000 -0.00071 -0.02349 D73 2.85967 0.00008 -0.00133 0.00000 -0.00133 2.85835 D74 -0.28183 0.00006 -0.00281 0.00000 -0.00281 -0.28464 D75 -0.29670 0.00003 -0.00279 0.00000 -0.00279 -0.29949 D76 2.84499 0.00001 -0.00427 0.00000 -0.00427 2.84071 D77 3.13262 -0.00003 -0.00329 0.00000 -0.00329 3.12933 D78 -0.02551 -0.00008 -0.00574 0.00000 -0.00574 -0.03125 D79 -0.00906 -0.00002 -0.00183 0.00000 -0.00182 -0.01089 D80 3.11599 -0.00006 -0.00427 0.00000 -0.00427 3.11172 D81 -3.13596 0.00004 0.00334 0.00000 0.00334 -3.13262 D82 -0.00486 0.00009 0.00493 0.00000 0.00493 0.00008 D83 0.00572 0.00003 0.00190 0.00000 0.00190 0.00761 D84 3.13682 0.00007 0.00349 0.00000 0.00349 3.14031 D85 0.00669 -0.00001 0.00001 0.00000 0.00001 0.00670 D86 3.13913 -0.00002 -0.00052 0.00000 -0.00052 3.13861 D87 -3.11861 0.00004 0.00245 0.00000 0.00245 -3.11615 D88 0.01383 0.00003 0.00193 0.00000 0.00193 0.01576 D89 3.13701 0.00003 0.00211 0.00000 0.00211 3.13913 D90 -0.00089 0.00004 0.00178 0.00000 0.00178 0.00088 D91 0.00458 0.00004 0.00261 0.00000 0.00261 0.00718 D92 -3.13333 0.00004 0.00227 0.00000 0.00227 -3.13106 D93 -3.14031 -0.00003 -0.00204 0.00000 -0.00204 3.14084 D94 0.00623 -0.00005 -0.00302 0.00000 -0.00302 0.00321 D95 -0.00240 -0.00003 -0.00171 0.00000 -0.00171 -0.00411 D96 -3.13905 -0.00006 -0.00269 0.00000 -0.00269 3.14145 D97 -0.00007 -0.00000 -0.00014 0.00000 -0.00014 -0.00021 D98 -3.13116 -0.00004 -0.00171 0.00000 -0.00171 -3.13287 D99 3.13658 0.00002 0.00083 0.00000 0.00083 3.13741 D100 0.00549 -0.00002 -0.00074 0.00000 -0.00074 0.00475 D101 -3.13095 0.00005 0.00249 0.00000 0.00249 -3.12846 D102 0.01499 0.00000 -0.00230 0.00000 -0.00231 0.01268 D103 0.00488 -0.00015 -0.00273 0.00000 -0.00273 0.00215 D104 -3.13237 -0.00020 -0.00752 0.00000 -0.00752 -3.13990 D105 -0.00860 0.00005 -0.00314 0.00000 -0.00314 -0.01175 D106 3.13158 -0.00006 -0.00334 0.00000 -0.00333 3.12825 D107 3.13890 0.00026 0.00221 0.00000 0.00221 3.14111 D108 -0.00410 0.00015 0.00202 0.00000 0.00202 -0.00208 D109 3.13868 0.00007 0.00171 0.00000 0.00171 3.14039 D110 -0.00270 0.00005 0.00179 0.00000 0.00179 -0.00091 D111 -0.00728 0.00012 0.00654 0.00000 0.00654 -0.00074 D112 3.13453 0.00010 0.00662 0.00000 0.00661 3.14114 D113 3.14120 0.00004 0.00014 0.00000 0.00014 3.14134 D114 0.00172 -0.00004 -0.00129 0.00000 -0.00129 0.00043 D115 -0.00061 0.00006 0.00006 0.00000 0.00006 -0.00054 D116 -3.14008 -0.00002 -0.00136 0.00000 -0.00137 -3.14145 D117 0.00149 -0.00007 -0.00083 0.00000 -0.00083 0.00066 D118 -3.13909 -0.00009 -0.00056 0.00000 -0.00056 -3.13965 D119 3.14095 0.00002 0.00061 0.00000 0.00061 3.14156 D120 0.00037 -0.00001 0.00088 0.00000 0.00088 0.00125 D121 3.14113 -0.00015 -0.00043 0.00000 -0.00043 3.14070 D122 0.00092 -0.00004 -0.00024 0.00000 -0.00024 0.00068 D123 -0.00146 -0.00012 -0.00069 0.00000 -0.00069 -0.00215 D124 3.14152 -0.00002 -0.00050 0.00000 -0.00050 3.14102 Item Value Threshold Converged? Maximum Force 0.002691 0.000002 NO RMS Force 0.000504 0.000001 NO Maximum Displacement 0.262869 0.000006 NO RMS Displacement 0.063161 0.000004 NO Predicted change in Energy=-2.123935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.970325 7.951207 6.687838 2 9 0 -2.013166 10.800171 2.790229 3 9 0 2.384511 9.379997 -0.047247 4 8 0 1.082650 8.428994 4.468800 5 7 0 1.117990 11.205497 5.093851 6 7 0 2.115817 10.935862 5.963614 7 7 0 2.719271 12.605056 4.562126 8 7 0 -0.485881 7.380354 6.493213 9 7 0 3.765723 4.222093 11.988950 10 6 0 3.049790 11.799211 5.604465 11 6 0 1.496305 12.198116 4.267299 12 6 0 -0.108154 10.439212 5.113397 13 6 0 -0.055225 9.197751 4.178760 14 6 0 -1.353511 8.343472 4.377686 15 6 0 -1.372309 7.124492 3.446071 16 6 0 -1.472414 7.887823 5.806891 17 6 0 -2.188082 7.255861 8.046058 18 6 0 -0.864574 7.023644 7.770186 19 6 0 2.982455 4.701072 11.274668 20 6 0 0.124009 6.434668 8.684099 21 6 0 -0.111700 6.369775 10.066015 22 6 0 0.819353 5.799852 10.918558 23 6 0 2.017629 5.287208 10.398810 24 6 0 2.269048 5.354125 9.021103 25 6 0 1.328172 5.923269 8.177409 26 6 0 0.064844 9.651982 2.727819 27 6 0 1.183926 9.302644 1.969623 28 6 0 1.294260 9.732016 0.655636 29 6 0 0.322629 10.509420 0.043780 30 6 0 -0.799007 10.863830 0.786560 31 6 0 -0.907031 10.433758 2.099455 32 1 0 4.000125 11.853125 6.118838 33 1 0 0.856204 12.591183 3.489915 34 1 0 0.912233 8.001182 5.330449 35 1 0 -2.213827 8.978164 4.148797 36 1 0 -2.739923 7.038531 8.949393 37 1 0 -1.023041 6.783484 10.485091 38 1 0 0.629343 5.756819 11.985600 39 1 0 3.195627 4.957831 8.619475 40 1 0 1.517479 5.968465 7.110838 41 1 0 1.962509 8.696041 2.414875 42 1 0 0.442899 10.826683 -0.986008 43 1 0 -1.591735 11.468616 0.360228 44 1 0 -0.937896 11.091314 4.836880 45 1 0 -0.251398 10.114348 6.145031 46 1 0 -0.491294 6.502299 3.619391 47 1 0 -2.266727 6.522705 3.625692 48 1 0 -1.376944 7.439794 2.399749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.921799 0.000000 3 F 8.722217 5.422889 0.000000 4 O 4.645321 4.245486 4.795199 0.000000 5 N 5.463105 3.908337 5.600662 2.846209 0.000000 6 N 5.941507 5.209346 6.214770 3.096174 1.350870 7 N 7.651697 5.365928 5.635547 4.486283 2.192167 8 N 2.556602 5.266862 7.417232 2.767342 4.377480 9 N 9.347856 12.699730 13.167451 9.024941 10.164685 10 C 7.226522 5.878054 6.183610 4.064202 2.084484 11 C 6.621634 4.056153 5.229342 3.797104 1.345958 12 C 4.106222 3.025966 5.828170 2.423736 1.446030 13 C 4.043161 2.886052 4.883099 1.403520 2.498974 14 C 2.846886 2.998422 5.884490 2.439363 3.848688 15 C 3.707582 3.788330 5.603952 2.962182 5.056815 16 C 1.738913 4.227817 7.167524 2.934571 4.269143 17 C 1.714693 6.341645 9.535310 4.987053 5.936772 18 C 2.542840 6.354635 8.787560 4.082381 5.346141 19 C 8.187672 11.581923 12.265220 7.989149 9.164402 20 C 3.982443 7.639557 9.487952 4.760785 6.052990 21 C 4.699441 8.728175 10.842997 6.082407 7.044059 22 C 6.073630 9.954702 11.641135 6.970014 7.952194 23 C 6.763719 10.224019 11.225223 6.775694 7.998630 24 C 6.296030 9.317755 9.922497 5.620127 7.140504 25 C 4.980806 7.998151 8.983862 4.482490 6.120003 26 C 5.271303 2.374943 3.627096 2.358526 3.020039 27 C 6.430064 3.624552 2.348437 2.649416 3.658688 28 C 7.599041 4.078787 1.344102 4.035203 4.679740 29 C 7.844202 3.617106 2.352710 4.948394 5.159490 30 C 6.929868 2.343699 3.609956 4.798744 4.726983 31 C 5.610124 1.354607 4.068537 3.686692 3.696309 32 H 8.008489 6.953274 6.837190 4.791551 3.126775 33 H 6.811638 3.454065 5.015870 4.281742 2.135713 34 H 4.113302 4.779646 5.743549 0.976987 3.219619 35 H 2.841418 2.281597 6.238027 3.357193 4.117663 36 H 2.449632 7.253511 10.615169 6.051542 6.863840 37 H 4.424322 8.736420 11.370288 6.583115 7.294086 38 H 6.770468 10.815411 12.688477 7.990513 8.799038 39 H 7.121129 9.759332 9.763479 5.808765 7.468596 40 H 4.924487 7.380955 7.976746 3.636433 5.626218 41 H 6.568549 4.513784 2.589966 2.250350 3.766629 42 H 8.877294 4.504766 2.596927 5.992755 6.128942 43 H 7.369621 2.555254 4.509867 5.768188 5.460680 44 H 4.173378 2.330183 6.149934 3.362445 2.075027 45 H 3.516587 3.850828 6.769903 2.725775 2.042256 46 H 4.202415 4.634146 5.476828 2.628868 5.184969 47 H 3.451435 4.365662 6.579409 3.945008 5.961572 48 H 4.603054 3.442294 4.888837 3.362899 5.259601 6 7 8 9 10 6 N 0.000000 7 N 2.261534 0.000000 8 N 4.437448 6.426477 0.000000 9 N 9.170690 11.248415 7.632423 0.000000 10 C 1.321614 1.358344 5.728624 9.934130 0.000000 11 C 2.203309 1.322183 5.665208 11.330980 2.088170 12 C 2.432196 3.604041 3.376860 10.046528 3.473233 13 C 3.304566 4.410728 2.974070 10.017779 4.294339 14 C 4.612146 5.897684 2.481095 10.056026 5.730286 15 C 5.747312 6.929877 3.183755 10.382874 6.787240 16 C 4.710681 6.432104 1.304534 8.893453 5.982497 17 C 6.033450 8.051942 2.307448 7.758733 7.351102 18 C 5.239454 7.368022 1.378880 6.861946 6.543594 19 C 8.235955 10.373063 6.486156 1.163241 9.085115 20 C 5.623974 7.861280 2.462980 5.392551 6.842708 21 C 6.529983 8.785552 3.731782 4.831628 7.705792 22 C 7.253336 9.503931 4.877018 3.509438 8.319059 23 C 7.182471 9.386697 5.089451 2.592074 8.152134 24 C 6.366122 8.524152 4.252701 3.511360 7.336355 25 C 5.536006 7.723451 2.872351 4.833580 6.641589 26 C 4.040447 4.373936 4.431905 11.355561 4.668574 27 C 4.414497 4.470378 5.190984 11.526690 4.788149 28 C 5.504437 5.054273 6.540376 12.841783 5.643233 29 C 6.200147 5.527299 7.213870 13.930990 6.326309 30 C 5.941657 5.446563 6.693171 13.800108 6.237017 31 C 4.931678 4.891764 5.367098 12.578613 5.459486 32 H 2.101448 2.151590 6.345872 9.630463 1.081954 33 H 3.232012 2.149616 6.162282 12.277645 3.148072 34 H 3.234479 5.005133 1.921502 8.170652 4.366836 35 H 5.086449 6.136827 3.321909 10.947293 6.146783 36 H 6.905235 8.946346 3.351174 7.713278 8.208130 37 H 6.894811 9.109177 4.071841 5.635120 8.097282 38 H 8.080619 10.313783 5.834887 3.491743 9.115259 39 H 6.629965 8.670008 4.893169 3.495666 7.477702 40 H 5.133143 7.210033 2.527517 5.648044 6.214076 41 H 4.199268 4.523690 4.935432 10.720574 4.580975 42 H 7.148974 6.255100 8.287252 14.933563 7.153742 43 H 6.740008 6.126355 7.453207 14.711955 7.011067 44 H 3.258659 3.967590 4.088885 10.975533 4.122128 45 H 2.512271 4.187372 2.766032 9.219942 3.745506 46 H 5.652335 6.959894 3.004973 9.662870 6.673610 47 H 6.644436 7.920358 3.482765 10.565385 7.747413 48 H 6.092866 6.937924 4.189746 11.346956 6.990758 11 12 13 14 15 11 C 0.000000 12 C 2.526641 0.000000 13 C 3.378946 1.554855 0.000000 14 C 4.794989 2.546432 1.566816 0.000000 15 C 5.886003 3.919877 2.563191 1.534331 0.000000 16 C 5.455481 2.975186 2.524906 1.504787 2.483177 17 C 7.230464 4.802117 4.824522 3.916166 4.673609 18 C 6.679755 4.392813 4.275527 3.672882 4.354990 19 C 10.369066 8.968800 8.933059 8.923902 9.280294 20 C 7.389767 5.370306 5.288179 4.936779 5.491062 21 C 8.377372 6.410051 6.531494 6.147736 6.781032 22 C 9.253934 7.488914 7.598387 7.346723 7.899121 23 C 9.253532 7.680996 7.634009 7.547136 7.950338 24 C 8.368752 6.839545 6.604847 6.604578 6.890186 25 C 7.395332 5.643133 5.350254 5.242776 5.578629 26 C 3.301800 2.518063 1.525113 2.538895 2.994912 27 C 3.709536 3.583932 2.535110 3.627308 3.668594 28 C 4.377965 4.726365 3.810374 4.774139 4.657929 29 C 4.697587 5.088371 4.354458 5.126745 5.089807 30 C 4.377708 4.402170 3.851759 4.422201 4.624318 31 C 3.686263 3.118025 2.564526 3.123936 3.602929 32 H 3.133102 4.459598 5.221186 6.634056 7.639811 33 H 1.080998 2.862980 3.580585 4.869705 5.903635 34 H 4.368717 2.651847 1.922015 2.481636 3.088463 35 H 4.913982 2.738426 2.169949 1.093329 2.153619 36 H 8.154076 5.762439 5.884622 4.952324 5.671359 37 H 8.621270 6.561743 6.821669 6.312145 7.055926 38 H 10.090298 8.348406 8.558937 8.276644 8.876976 39 H 8.616894 7.297471 6.947295 7.081666 7.233572 40 H 6.847972 5.159461 4.636676 4.620969 4.808096 41 H 3.989155 3.822082 2.726583 3.869486 3.828073 42 H 5.530617 6.136492 5.438416 6.177591 6.053471 43 H 5.033226 5.084614 4.700944 5.095414 5.333102 44 H 2.734002 1.090949 2.190391 2.816777 4.225961 45 H 3.304910 1.091019 2.178269 2.733892 4.180917 46 H 6.067345 4.228255 2.787205 2.169872 1.092406 47 H 6.839764 4.712933 3.514612 2.171324 1.092884 48 H 5.863868 4.239131 2.828822 2.174723 1.092807 16 17 18 19 20 16 C 0.000000 17 C 2.434219 0.000000 18 C 2.229529 1.371752 0.000000 19 C 7.739368 6.609487 5.698716 0.000000 20 C 3.597020 2.535196 1.469498 4.229316 0.000000 21 C 4.721880 3.029313 2.503037 3.717419 1.403375 22 C 5.978374 4.406346 3.774324 2.452170 2.424727 23 C 6.326873 5.205674 4.269891 1.428835 2.800481 24 C 5.545207 4.943007 3.764529 2.452342 2.425353 25 C 4.161984 3.762592 2.486924 3.717987 1.402952 26 C 3.867313 6.253058 5.761722 10.299155 6.769925 27 C 4.876729 7.244502 6.560237 10.535322 7.377865 28 C 6.131147 8.536766 7.912816 11.871151 8.757751 29 C 6.580912 8.995875 8.559056 12.920698 9.555008 30 C 5.874847 8.224796 7.970091 12.738895 9.101679 31 C 4.532828 6.863104 6.617240 11.496796 7.772599 32 H 6.765325 7.946252 7.050967 8.875252 7.138944 33 H 5.736937 7.647991 7.230441 11.286150 8.088160 34 H 2.434418 4.188315 3.172529 7.107058 3.784472 35 H 2.118446 4.260942 4.330714 9.801678 5.701211 36 H 3.493307 1.080637 2.215329 6.604258 2.938900 37 H 4.827738 2.743965 2.730110 4.582998 2.163554 38 H 6.865494 5.070011 4.648263 2.675287 3.408042 39 H 6.187575 5.881672 4.634016 2.676082 3.408821 40 H 3.784663 4.032766 2.687437 4.592376 2.152732 41 H 4.894660 7.142250 6.282409 9.772205 6.913542 42 H 7.645181 10.062357 9.635534 13.939032 10.625556 43 H 6.519391 8.784925 8.671448 13.632602 9.877815 44 H 3.389541 5.154851 5.015536 9.881774 6.132951 45 H 2.561764 3.941522 3.545358 8.128625 4.486406 46 H 2.769012 4.800242 4.200028 8.597361 5.102396 47 H 2.692974 4.481443 4.403840 9.454052 5.595610 48 H 3.437800 5.707239 5.410850 10.260075 6.538822 21 22 23 24 25 21 C 0.000000 22 C 1.385100 0.000000 23 C 2.411793 1.403142 0.000000 24 C 2.791299 2.429119 1.402057 0.000000 25 C 2.416492 2.790703 2.411337 1.385999 0.000000 26 C 8.040720 9.082752 9.039288 7.933191 6.722896 27 C 8.708153 9.616958 9.373898 8.154242 7.069482 28 C 10.091413 11.000682 10.733546 9.491954 8.431178 29 C 10.852212 11.861179 11.720545 10.533658 9.391476 30 C 10.333306 11.442043 11.464183 10.371958 9.141044 31 C 8.978562 10.110888 10.194111 9.154199 7.891905 32 H 7.909137 8.354444 8.084536 7.325079 6.822041 33 H 9.104276 10.065201 10.120760 9.217656 8.164339 34 H 5.112290 6.006783 5.854557 4.740125 3.549071 35 H 6.799713 8.070409 8.401847 7.547794 6.173156 36 H 2.932854 4.252103 5.272783 5.285088 4.288259 37 H 1.085045 2.133036 3.389980 3.876104 3.404934 38 H 2.147014 1.084682 2.160041 3.411603 3.875357 39 H 3.876141 3.411957 2.159212 1.084851 2.148227 40 H 3.398286 3.874860 3.394852 2.142752 1.084183 41 H 8.261586 9.055790 8.681382 7.409765 6.426309 42 H 11.929745 12.927855 12.758512 11.551016 10.430502 43 H 11.063046 12.224015 12.329251 11.282881 10.019234 44 H 7.093616 8.250715 8.564919 7.791505 6.557659 45 H 5.423602 6.522879 6.822346 6.106076 4.918409 46 H 6.459150 7.449098 7.330188 6.173839 4.941787 47 H 6.793033 7.951874 8.109087 7.144879 5.831017 48 H 7.843304 8.948924 8.952191 7.841276 6.557352 26 27 28 29 30 26 C 0.000000 27 C 1.396153 0.000000 28 C 2.410770 1.386758 0.000000 29 C 2.829438 2.430436 1.386648 0.000000 30 C 2.446078 2.787286 2.383256 1.391184 0.000000 31 C 1.396622 2.380835 2.724470 2.396579 1.385758 32 H 5.641851 5.626003 6.455027 7.227438 7.241793 33 H 3.137825 3.637744 4.049675 4.061316 3.609931 34 H 3.196388 3.614245 4.999561 5.881136 5.636490 35 H 2.768673 4.049545 5.007709 5.062561 4.106348 36 H 7.307861 8.321057 9.608116 10.036745 9.221275 37 H 8.341885 9.150413 10.520547 11.167561 10.524302 38 H 10.059695 10.639560 12.025489 12.856452 12.391136 39 H 8.157724 8.194197 9.477909 10.612107 10.592095 40 H 5.906717 6.136782 7.475545 8.484766 8.326295 41 H 2.147764 1.082777 2.148190 3.405825 3.869972 42 H 3.913484 3.406989 2.148978 1.084243 2.164649 43 H 3.413195 3.871160 3.381126 2.164482 1.084409 44 H 2.743229 3.990317 4.930823 4.990124 4.059081 45 H 3.462821 4.489214 5.715653 6.140916 5.438272 46 H 3.320346 3.656505 4.733194 5.431804 5.209853 47 H 4.004344 4.730500 5.639285 5.952206 5.390754 48 H 2.660857 3.195822 3.928301 4.226316 3.828892 31 32 33 34 35 31 C 0.000000 32 H 6.500017 0.000000 33 H 3.113978 4.164157 0.000000 34 H 4.434689 4.999410 4.945585 0.000000 35 H 2.833068 7.124582 4.786766 3.481817 0.000000 36 H 7.861851 8.753320 8.577294 5.230841 5.204294 37 H 9.146412 8.366458 9.284041 5.639008 6.810522 38 H 11.044006 9.107471 10.905809 7.029099 8.937346 39 H 9.451361 7.378718 9.489644 5.029270 8.087782 40 H 7.136599 6.463499 7.576857 2.769123 5.635123 41 H 3.369482 5.276211 4.189481 3.175922 4.530769 42 H 3.390690 8.011634 4.828889 6.935514 6.069715 43 H 2.136507 8.036065 4.128862 6.557137 4.576309 44 H 2.815462 5.158277 2.698651 3.635313 2.562589 45 H 4.110785 4.593417 3.796200 2.546183 3.021091 46 H 4.235494 7.419665 6.237550 2.672875 3.062237 47 H 4.412992 8.596662 6.826240 3.898446 2.511118 48 H 3.045458 7.888092 5.719460 3.760917 2.475101 36 37 38 39 40 36 H 0.000000 37 H 2.317564 0.000000 38 H 4.713098 2.456815 0.000000 39 H 6.298325 4.960916 4.307550 0.000000 40 H 4.759285 4.301637 4.959525 2.472559 0.000000 41 H 8.219497 8.814748 10.100255 7.347915 5.448834 42 H 11.099218 12.250818 13.928420 11.588193 9.503468 43 H 9.732304 11.170798 13.141807 11.555272 9.246058 44 H 6.048563 7.104009 9.056339 8.307445 6.119096 45 H 4.849521 5.525053 7.340029 6.677912 4.609778 46 H 5.809716 6.892000 8.473784 6.401532 4.063293 47 H 5.369524 6.976111 8.880421 7.564656 5.174325 48 H 6.701982 8.119653 9.937109 8.108856 5.721613 41 42 43 44 45 41 H 0.000000 42 H 4.291253 0.000000 43 H 4.953927 2.522730 0.000000 44 H 4.473901 5.990213 4.539854 0.000000 45 H 4.563665 7.200082 6.090524 1.771158 0.000000 46 H 3.504927 6.386134 6.041309 4.768731 4.413990 47 H 4.906720 6.865425 5.964972 4.909680 4.827889 48 H 3.567959 5.123104 4.520750 4.412026 4.737851 46 47 48 46 H 0.000000 47 H 1.775561 0.000000 48 H 1.775049 1.770791 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2298239 0.0722879 0.0654004 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.9989983010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000720 0.004693 -0.003728 Rot= 1.000000 -0.000044 -0.000052 -0.000206 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40583052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2424 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2374 80. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20928012 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 0.000291872 0.000185762 -0.000060003 2 9 0.000199415 0.000160319 0.000022341 3 9 0.000294285 -0.000104269 -0.000170793 4 8 0.000330901 0.000470145 0.000165916 5 7 0.000810649 0.000058866 0.000310634 6 7 -0.000054676 -0.000433808 0.000173031 7 7 0.000240946 0.000228228 -0.000140947 8 7 0.000370469 0.000232128 0.000005723 9 7 -0.000009561 0.000102702 -0.000106647 10 6 -0.000671663 0.000150036 -0.000372557 11 6 -0.000309074 -0.000105956 0.000271890 12 6 0.000016696 -0.000310967 -0.000328258 13 6 -0.000578314 0.000098163 -0.000144432 14 6 0.000413791 0.000166917 0.000140160 15 6 0.000023198 -0.000048942 0.000078356 16 6 -0.000827266 -0.000042485 -0.000070880 17 6 0.000006854 -0.000102026 -0.000158197 18 6 0.000210665 -0.000010435 0.000002000 19 6 0.000054595 -0.000211504 0.000241179 20 6 0.000149604 -0.000039134 -0.000044441 21 6 0.000017096 -0.000005855 -0.000244795 22 6 0.000245687 -0.000094725 -0.000075166 23 6 -0.000096284 0.000110604 -0.000051648 24 6 -0.000014039 -0.000019685 0.000196080 25 6 -0.000318731 0.000153587 0.000049513 26 6 -0.000087545 -0.000270738 -0.000134382 27 6 0.000084632 0.000050392 0.000093215 28 6 -0.000558398 0.000245148 0.000323982 29 6 0.000299119 -0.000136532 -0.000185233 30 6 -0.000030115 -0.000047730 0.000132735 31 6 -0.000182477 0.000182261 0.000045908 32 1 -0.000049387 -0.000024745 -0.000023469 33 1 0.000080498 0.000051719 -0.000077850 34 1 -0.000146362 -0.000661751 0.000185643 35 1 0.000048223 0.000042159 -0.000001044 36 1 -0.000045328 0.000025054 -0.000059090 37 1 -0.000016790 0.000000584 -0.000023401 38 1 0.000041488 -0.000015179 -0.000022196 39 1 -0.000036476 0.000013973 0.000049130 40 1 -0.000012901 0.000019996 -0.000025697 41 1 0.000003488 -0.000009897 -0.000030209 42 1 -0.000046031 0.000014845 0.000039126 43 1 -0.000000115 0.000003888 -0.000015082 44 1 -0.000023606 0.000174356 -0.000191360 45 1 -0.000078260 -0.000072025 0.000146836 46 1 0.000007464 -0.000046941 -0.000010974 47 1 -0.000037064 -0.000074252 0.000024884 48 1 -0.000011171 -0.000052251 0.000070467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000827266 RMS 0.000209095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000753317 RMS 0.000163446 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= -2.00D-04 DEPred=-2.12D-04 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 2.1213D-01 5.5296D-01 Trust test= 9.43D-01 RLast= 1.84D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00241 0.00313 0.00486 0.00693 0.00830 Eigenvalues --- 0.01086 0.01168 0.01285 0.01478 0.01627 Eigenvalues --- 0.01694 0.01707 0.01743 0.01792 0.01931 Eigenvalues --- 0.01997 0.02069 0.02077 0.02131 0.02139 Eigenvalues --- 0.02170 0.02173 0.02174 0.02176 0.02204 Eigenvalues --- 0.02208 0.02210 0.02227 0.02234 0.02244 Eigenvalues --- 0.02255 0.02260 0.02263 0.02343 0.02466 Eigenvalues --- 0.02517 0.02521 0.02551 0.04185 0.04493 Eigenvalues --- 0.04908 0.05380 0.05458 0.05574 0.05616 Eigenvalues --- 0.05901 0.06717 0.07233 0.09588 0.12683 Eigenvalues --- 0.15645 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16034 0.16432 0.16577 Eigenvalues --- 0.17516 0.18704 0.20105 0.21888 0.22035 Eigenvalues --- 0.22338 0.22800 0.23156 0.23511 0.23703 Eigenvalues --- 0.23758 0.24232 0.24621 0.24845 0.24989 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25113 Eigenvalues --- 0.25907 0.26310 0.27278 0.29036 0.29461 Eigenvalues --- 0.30437 0.30734 0.33289 0.34227 0.34424 Eigenvalues --- 0.34495 0.34565 0.34619 0.34664 0.35334 Eigenvalues --- 0.35405 0.35415 0.35450 0.35476 0.35496 Eigenvalues --- 0.35573 0.35686 0.35812 0.35842 0.35952 Eigenvalues --- 0.36498 0.39092 0.41036 0.41620 0.42348 Eigenvalues --- 0.42850 0.42973 0.44705 0.45369 0.45763 Eigenvalues --- 0.46624 0.46646 0.46886 0.46904 0.47469 Eigenvalues --- 0.47704 0.48012 0.48107 0.49131 0.51948 Eigenvalues --- 0.52054 0.53631 0.54158 0.56551 0.59065 Eigenvalues --- 0.62330 0.63602 1.26257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-9.65508076D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.64590 -0.45181 -0.16962 -0.73267 Iteration 1 RMS(Cart)= 0.02736893 RMS(Int)= 0.00015157 Iteration 2 RMS(Cart)= 0.00025022 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28607 -0.00041 -0.00024 -0.00305 -0.00329 3.28278 R2 3.24030 0.00003 -0.00045 0.00025 -0.00020 3.24010 R3 2.55984 -0.00011 -0.00052 -0.00063 -0.00115 2.55869 R4 2.53998 0.00036 0.00095 0.00151 0.00246 2.54245 R5 2.65227 0.00033 0.00087 0.00134 0.00221 2.65448 R6 1.84624 0.00048 0.00040 0.00298 0.00337 1.84961 R7 2.55277 -0.00034 0.00050 -0.00166 -0.00116 2.55162 R8 2.54349 -0.00008 -0.00089 -0.00013 -0.00102 2.54248 R9 2.73260 -0.00000 0.00096 0.00070 0.00166 2.73426 R10 2.49749 0.00004 0.00010 0.00005 0.00015 2.49764 R11 2.56690 -0.00007 0.00013 -0.00008 0.00005 2.56695 R12 2.49856 -0.00018 0.00126 -0.00085 0.00041 2.49898 R13 2.46521 0.00013 0.00020 0.00103 0.00124 2.46645 R14 2.60571 -0.00020 0.00017 -0.00018 -0.00001 2.60569 R15 2.19821 -0.00011 0.00021 -0.00004 0.00017 2.19838 R16 2.04460 -0.00006 0.00022 -0.00047 -0.00025 2.04435 R17 2.04279 0.00003 -0.00006 -0.00006 -0.00013 2.04266 R18 2.93825 -0.00037 -0.00008 -0.00126 -0.00134 2.93691 R19 2.06160 0.00017 -0.00032 0.00048 0.00015 2.06175 R20 2.06173 0.00017 -0.00016 0.00012 -0.00004 2.06169 R21 2.96085 -0.00056 -0.00062 -0.00099 -0.00161 2.95925 R22 2.88205 -0.00009 0.00041 -0.00210 -0.00169 2.88035 R23 2.89947 0.00008 -0.00001 0.00027 0.00027 2.89973 R24 2.84363 -0.00047 -0.00012 -0.00019 -0.00031 2.84332 R25 2.06609 -0.00001 -0.00027 0.00004 -0.00023 2.06586 R26 2.06435 0.00003 0.00011 0.00002 0.00013 2.06448 R27 2.06525 0.00008 -0.00018 0.00036 0.00019 2.06544 R28 2.06511 -0.00008 0.00002 -0.00023 -0.00020 2.06490 R29 2.59224 0.00011 0.00009 -0.00011 -0.00002 2.59221 R30 2.04211 -0.00003 0.00011 -0.00021 -0.00010 2.04201 R31 2.77695 -0.00004 -0.00009 0.00014 0.00005 2.77700 R32 2.70011 0.00016 -0.00041 0.00047 0.00006 2.70017 R33 2.65199 -0.00018 0.00041 -0.00054 -0.00013 2.65187 R34 2.65120 -0.00030 0.00049 -0.00087 -0.00038 2.65081 R35 2.61746 0.00014 -0.00007 0.00055 0.00048 2.61794 R36 2.05044 0.00001 -0.00012 -0.00004 -0.00017 2.05027 R37 2.65155 -0.00026 0.00042 -0.00097 -0.00054 2.65101 R38 2.04975 -0.00003 -0.00002 -0.00020 -0.00022 2.04953 R39 2.64950 -0.00013 0.00034 -0.00045 -0.00011 2.64940 R40 2.61916 0.00017 -0.00012 0.00068 0.00056 2.61972 R41 2.05007 -0.00005 0.00003 -0.00031 -0.00029 2.04978 R42 2.04881 0.00002 -0.00001 0.00003 0.00002 2.04883 R43 2.63835 -0.00011 0.00025 -0.00060 -0.00035 2.63800 R44 2.63923 0.00008 0.00003 0.00026 0.00029 2.63953 R45 2.62059 -0.00010 -0.00003 -0.00056 -0.00059 2.62000 R46 2.04615 -0.00000 -0.00003 0.00016 0.00013 2.04629 R47 2.62039 -0.00017 -0.00004 -0.00052 -0.00056 2.61983 R48 2.62896 0.00012 -0.00006 0.00050 0.00044 2.62940 R49 2.04892 -0.00004 0.00004 -0.00018 -0.00014 2.04878 R50 2.61870 -0.00003 0.00010 0.00007 0.00016 2.61887 R51 2.04924 0.00001 -0.00004 0.00001 -0.00003 2.04921 A1 1.56433 -0.00016 0.00010 -0.00012 -0.00001 1.56431 A2 1.85531 0.00028 -0.00153 -0.00144 -0.00298 1.85233 A3 1.91238 0.00034 -0.00054 0.00334 0.00281 1.91518 A4 2.10814 0.00018 0.00123 0.00028 0.00150 2.10964 A5 2.26197 -0.00052 -0.00069 -0.00346 -0.00416 2.25781 A6 1.78917 -0.00051 0.00154 -0.00595 -0.00441 1.78476 A7 1.78604 -0.00038 0.00101 -0.00466 -0.00365 1.78239 A8 1.96077 -0.00009 -0.00064 0.00101 0.00036 1.96113 A9 2.00879 0.00050 -0.00175 0.00650 0.00475 2.01354 A10 2.12243 -0.00027 0.00086 -0.00355 -0.00269 2.11974 A11 2.15193 -0.00023 0.00089 -0.00295 -0.00206 2.14988 A12 1.92840 0.00005 -0.00025 0.00076 0.00050 1.92890 A13 2.14521 0.00009 -0.00030 0.00133 0.00101 2.14623 A14 2.20949 -0.00014 0.00058 -0.00211 -0.00155 2.20794 A15 1.96722 0.00029 -0.00072 0.00276 0.00205 1.96927 A16 1.90153 -0.00020 -0.00060 -0.00242 -0.00301 1.89851 A17 1.85657 -0.00000 0.00120 -0.00093 0.00027 1.85684 A18 1.92921 -0.00003 0.00040 0.00124 0.00164 1.93085 A19 1.91252 -0.00014 0.00026 -0.00179 -0.00153 1.91099 A20 1.89420 0.00008 -0.00053 0.00102 0.00049 1.89469 A21 1.91847 0.00014 -0.00047 -0.00158 -0.00205 1.91642 A22 1.92506 -0.00019 -0.00145 0.00217 0.00071 1.92577 A23 1.87120 -0.00000 0.00133 -0.00109 0.00024 1.87145 A24 1.90796 -0.00024 -0.00073 -0.00021 -0.00095 1.90701 A25 1.91426 -0.00009 0.00012 0.00118 0.00130 1.91556 A26 1.92667 0.00039 0.00126 -0.00050 0.00076 1.92743 A27 1.94576 0.00040 0.00018 0.00136 0.00153 1.94728 A28 1.92960 -0.00061 -0.00203 -0.00035 -0.00239 1.92722 A29 1.88486 0.00008 0.00098 -0.00044 0.00054 1.88540 A30 1.91256 0.00005 0.00023 -0.00125 -0.00104 1.91152 A31 1.90122 -0.00009 0.00016 0.00012 0.00028 1.90150 A32 1.88855 0.00018 0.00056 0.00057 0.00114 1.88969 A33 1.92440 0.00004 0.00059 0.00059 0.00117 1.92557 A34 1.92591 0.00001 -0.00067 0.00019 -0.00048 1.92544 A35 1.93070 0.00004 0.00019 -0.00026 -0.00007 1.93062 A36 1.89688 -0.00004 -0.00020 -0.00046 -0.00066 1.89622 A37 1.89617 -0.00003 0.00039 0.00003 0.00040 1.89657 A38 1.88890 -0.00002 -0.00027 -0.00010 -0.00038 1.88852 A39 1.98130 0.00025 0.00033 0.00000 0.00031 1.98162 A40 2.13909 0.00051 0.00073 0.00294 0.00364 2.14272 A41 2.16243 -0.00075 -0.00092 -0.00296 -0.00391 2.15851 A42 1.92784 0.00014 -0.00018 0.00110 0.00091 1.92875 A43 2.10684 -0.00014 -0.00027 -0.00123 -0.00151 2.10533 A44 2.24820 0.00001 0.00047 0.00024 0.00071 2.24891 A45 1.99044 -0.00014 0.00041 -0.00203 -0.00162 1.98882 A46 2.08850 0.00001 -0.00018 0.00125 0.00107 2.08957 A47 2.20415 0.00013 -0.00022 0.00078 0.00056 2.20471 A48 2.11525 0.00003 -0.00026 -0.00035 -0.00061 2.11465 A49 2.09312 0.00004 -0.00011 0.00098 0.00087 2.09399 A50 2.07481 -0.00007 0.00037 -0.00063 -0.00026 2.07455 A51 2.10857 0.00006 -0.00021 0.00046 0.00025 2.10882 A52 2.09875 -0.00006 0.00045 -0.00042 0.00002 2.09877 A53 2.07572 -0.00000 -0.00022 -0.00005 -0.00027 2.07545 A54 2.09023 0.00005 -0.00040 0.00019 -0.00021 2.09002 A55 2.09910 0.00002 -0.00046 0.00011 -0.00035 2.09876 A56 2.09382 -0.00006 0.00086 -0.00030 0.00055 2.09437 A57 2.09379 0.00005 -0.00030 0.00031 0.00001 2.09380 A58 2.09536 0.00008 -0.00054 0.00026 -0.00028 2.09508 A59 2.09403 -0.00013 0.00083 -0.00057 0.00026 2.09429 A60 2.08981 0.00008 -0.00063 0.00036 -0.00027 2.08954 A61 2.09383 -0.00007 0.00083 -0.00035 0.00048 2.09431 A62 2.09954 -0.00001 -0.00020 -0.00000 -0.00020 2.09934 A63 2.10888 0.00001 0.00004 0.00020 0.00024 2.10912 A64 2.08285 -0.00003 0.00047 0.00022 0.00069 2.08353 A65 2.09142 0.00002 -0.00051 -0.00041 -0.00093 2.09050 A66 2.10045 -0.00013 0.00059 -0.00132 -0.00075 2.09970 A67 2.14119 0.00008 -0.00018 0.00052 0.00032 2.14151 A68 2.04149 0.00005 -0.00036 0.00075 0.00038 2.04187 A69 2.09539 -0.00004 0.00004 -0.00065 -0.00061 2.09479 A70 2.08659 0.00005 0.00038 0.00059 0.00096 2.08755 A71 2.10120 -0.00001 -0.00040 0.00006 -0.00035 2.10085 A72 2.07025 -0.00009 -0.00036 -0.00078 -0.00115 2.06910 A73 2.07653 -0.00004 0.00009 -0.00014 -0.00006 2.07648 A74 2.13640 0.00013 0.00027 0.00093 0.00120 2.13761 A75 2.06255 -0.00008 -0.00026 -0.00058 -0.00084 2.06171 A76 2.10065 0.00009 0.00054 0.00105 0.00159 2.10224 A77 2.11998 -0.00001 -0.00028 -0.00047 -0.00075 2.11923 A78 2.08246 0.00003 0.00005 0.00025 0.00029 2.08276 A79 2.11947 -0.00003 -0.00033 -0.00045 -0.00078 2.11869 A80 2.08125 -0.00000 0.00028 0.00021 0.00049 2.08174 A81 2.08313 0.00003 -0.00030 0.00003 -0.00028 2.08285 A82 2.05199 0.00005 0.00004 0.00066 0.00070 2.05269 A83 2.14807 -0.00009 0.00027 -0.00070 -0.00043 2.14763 A84 3.13992 0.00013 0.00097 0.00424 0.00521 3.14513 A85 3.14418 -0.00014 -0.00137 -0.00180 -0.00317 3.14100 D1 0.00339 -0.00014 -0.00059 -0.00360 -0.00418 -0.00080 D2 3.11682 -0.00003 0.00170 -0.00448 -0.00280 3.11402 D3 0.00484 0.00012 0.00038 0.00453 0.00490 0.00974 D4 -3.11221 0.00003 -0.00038 0.00026 -0.00011 -3.11232 D5 1.25286 0.00019 0.00848 0.02187 0.03035 1.28321 D6 -0.85219 0.00052 0.01063 0.02176 0.03239 -0.81980 D7 -2.95060 0.00016 0.00914 0.02177 0.03091 -2.91969 D8 0.00253 0.00003 -0.00008 0.00067 0.00057 0.00310 D9 3.10771 0.00005 -0.00016 0.00471 0.00459 3.11230 D10 -0.00393 -0.00001 0.00045 -0.00107 -0.00062 -0.00455 D11 -3.13245 -0.00002 0.00097 0.00080 0.00175 -3.13069 D12 -3.10492 -0.00005 0.00042 -0.00570 -0.00526 -3.11018 D13 0.04975 -0.00006 0.00094 -0.00383 -0.00288 0.04686 D14 -1.57694 0.00006 0.00141 0.01002 0.01142 -1.56552 D15 2.55811 0.00005 0.00183 0.00829 0.01011 2.56823 D16 0.51933 0.00005 0.00210 0.00881 0.01091 0.53024 D17 1.52012 0.00011 0.00138 0.01514 0.01651 1.53663 D18 -0.62801 0.00009 0.00179 0.01341 0.01520 -0.61281 D19 -2.66679 0.00010 0.00206 0.01393 0.01600 -2.65079 D20 -0.00040 -0.00004 -0.00029 -0.00008 -0.00036 -0.00076 D21 3.13276 0.00001 -0.00006 0.00050 0.00044 3.13320 D22 -0.00185 0.00004 0.00055 -0.00053 0.00002 -0.00184 D23 -3.13485 -0.00001 0.00031 -0.00111 -0.00080 -3.13565 D24 0.00339 -0.00002 -0.00057 0.00092 0.00035 0.00374 D25 3.13131 -0.00000 -0.00111 -0.00100 -0.00210 3.12921 D26 -0.01068 0.00011 0.00062 0.00160 0.00223 -0.00845 D27 -3.12368 -0.00002 -0.00167 0.00238 0.00069 -3.12299 D28 0.01471 -0.00002 -0.00033 0.00200 0.00166 0.01637 D29 -3.14122 -0.00002 0.00013 0.00235 0.00249 -3.13873 D30 0.91920 0.00015 0.01058 -0.01657 -0.00600 0.91320 D31 3.03454 -0.00014 0.00800 -0.01502 -0.00701 3.02753 D32 -1.13396 0.00013 0.00916 -0.01502 -0.00585 -1.13981 D33 3.05181 0.00008 0.00959 -0.01684 -0.00726 3.04455 D34 -1.11603 -0.00021 0.00702 -0.01529 -0.00826 -1.12430 D35 0.99865 0.00006 0.00818 -0.01529 -0.00711 0.99154 D36 -1.14456 0.00007 0.00935 -0.01595 -0.00660 -1.15116 D37 0.97078 -0.00022 0.00678 -0.01439 -0.00761 0.96317 D38 3.08547 0.00005 0.00794 -0.01440 -0.00646 3.07901 D39 -1.05982 0.00008 -0.00223 0.00544 0.00321 -1.05661 D40 1.07227 -0.00002 -0.00328 0.00454 0.00126 1.07353 D41 3.13538 -0.00010 -0.00316 0.00477 0.00160 3.13698 D42 3.11203 0.00018 -0.00025 0.00616 0.00591 3.11794 D43 -1.03907 0.00008 -0.00130 0.00526 0.00396 -1.03511 D44 1.02404 0.00000 -0.00118 0.00549 0.00430 1.02834 D45 1.00489 0.00020 -0.00072 0.00514 0.00442 1.00931 D46 3.13698 0.00010 -0.00176 0.00424 0.00248 3.13945 D47 -1.08310 0.00002 -0.00165 0.00446 0.00282 -1.08028 D48 -0.02031 0.00006 0.00410 0.01454 0.01865 -0.00166 D49 3.13291 0.00017 0.00369 0.01898 0.02267 -3.12760 D50 2.06212 0.00017 0.00437 0.01267 0.01705 2.07917 D51 -1.06784 0.00028 0.00396 0.01711 0.02107 -1.04677 D52 -2.11770 0.00006 0.00433 0.01286 0.01720 -2.10050 D53 1.03553 0.00017 0.00392 0.01730 0.02122 1.05675 D54 1.00985 -0.00025 0.00005 -0.00082 -0.00077 1.00908 D55 3.10547 -0.00027 -0.00024 -0.00090 -0.00114 3.10433 D56 -1.08798 -0.00026 -0.00091 -0.00107 -0.00197 -1.08995 D57 -1.13204 0.00023 0.00236 -0.00042 0.00195 -1.13008 D58 0.96359 0.00020 0.00208 -0.00050 0.00158 0.96517 D59 3.05332 0.00021 0.00141 -0.00067 0.00075 3.05407 D60 3.08812 0.00004 0.00147 -0.00046 0.00102 3.08914 D61 -1.09944 0.00001 0.00118 -0.00053 0.00064 -1.09880 D62 0.99029 0.00002 0.00052 -0.00070 -0.00019 0.99010 D63 2.37650 -0.00009 0.00447 0.00624 0.01071 2.38721 D64 -0.79620 0.00005 0.00699 0.00533 0.01232 -0.78388 D65 -1.75524 0.00003 0.00346 0.00687 0.01033 -1.74491 D66 1.35525 0.00018 0.00598 0.00596 0.01194 1.36719 D67 0.31565 0.00005 0.00410 0.00663 0.01074 0.32639 D68 -2.85705 0.00020 0.00663 0.00573 0.01235 -2.84470 D69 -0.01187 -0.00009 -0.00011 -0.00466 -0.00477 -0.01664 D70 -3.13801 -0.00009 -0.00062 -0.00505 -0.00566 3.13951 D71 3.10264 0.00001 0.00069 0.00003 0.00073 3.10337 D72 -0.02349 0.00001 0.00019 -0.00036 -0.00016 -0.02366 D73 2.85835 0.00003 0.00019 0.00151 0.00170 2.86005 D74 -0.28464 0.00004 0.00055 0.00261 0.00316 -0.28148 D75 -0.29949 0.00003 0.00072 0.00189 0.00262 -0.29687 D76 2.84071 0.00003 0.00109 0.00299 0.00408 2.84479 D77 3.12933 0.00001 0.00048 0.00201 0.00249 3.13182 D78 -0.03125 0.00001 0.00106 0.00154 0.00260 -0.02865 D79 -0.01089 0.00001 0.00012 0.00093 0.00104 -0.00984 D80 3.11172 0.00000 0.00070 0.00045 0.00115 3.11287 D81 -3.13262 -0.00001 -0.00054 -0.00180 -0.00233 -3.13496 D82 0.00008 -0.00000 -0.00074 -0.00158 -0.00233 -0.00225 D83 0.00761 -0.00000 -0.00019 -0.00072 -0.00091 0.00670 D84 3.14031 0.00001 -0.00039 -0.00051 -0.00090 3.13941 D85 0.00670 -0.00000 0.00009 -0.00038 -0.00029 0.00641 D86 3.13861 -0.00001 0.00026 -0.00069 -0.00044 3.13817 D87 -3.11615 -0.00000 -0.00049 0.00009 -0.00040 -3.11655 D88 0.01576 -0.00000 -0.00033 -0.00022 -0.00055 0.01521 D89 3.13913 -0.00000 -0.00022 -0.00109 -0.00131 3.13782 D90 0.00088 0.00000 -0.00024 -0.00037 -0.00061 0.00027 D91 0.00718 -0.00000 -0.00037 -0.00078 -0.00115 0.00603 D92 -3.13106 0.00000 -0.00039 -0.00006 -0.00046 -3.13152 D93 3.14084 0.00001 0.00015 0.00129 0.00144 -3.14091 D94 0.00321 -0.00000 0.00042 0.00077 0.00119 0.00440 D95 -0.00411 -0.00000 0.00018 0.00057 0.00075 -0.00336 D96 3.14145 -0.00001 0.00045 0.00005 0.00050 -3.14123 D97 -0.00021 0.00000 0.00004 -0.00002 0.00002 -0.00019 D98 -3.13287 -0.00001 0.00024 -0.00024 0.00000 -3.13286 D99 3.13741 0.00001 -0.00024 0.00050 0.00027 3.13767 D100 0.00475 -0.00000 -0.00003 0.00029 0.00025 0.00500 D101 -3.12846 0.00002 -0.00037 0.00168 0.00131 -3.12715 D102 0.01268 0.00006 0.00078 0.00280 0.00358 0.01626 D103 0.00215 -0.00008 0.00002 -0.00251 -0.00249 -0.00034 D104 -3.13990 -0.00005 0.00117 -0.00140 -0.00022 -3.14011 D105 -0.01175 0.00009 0.00063 0.00138 0.00201 -0.00973 D106 3.12825 -0.00002 0.00036 -0.00099 -0.00064 3.12761 D107 3.14111 0.00019 0.00021 0.00569 0.00591 -3.13616 D108 -0.00208 0.00008 -0.00006 0.00332 0.00327 0.00118 D109 3.14039 0.00003 -0.00016 0.00071 0.00055 3.14094 D110 -0.00091 0.00002 0.00002 0.00002 0.00005 -0.00087 D111 -0.00074 -0.00001 -0.00134 -0.00041 -0.00175 -0.00248 D112 3.14114 -0.00001 -0.00116 -0.00110 -0.00225 3.13889 D113 3.14134 0.00003 0.00016 0.00112 0.00128 -3.14057 D114 0.00043 -0.00001 0.00029 -0.00035 -0.00006 0.00037 D115 -0.00054 0.00004 -0.00003 0.00181 0.00178 0.00124 D116 -3.14145 -0.00001 0.00011 0.00033 0.00045 -3.14100 D117 0.00066 -0.00004 -0.00001 -0.00105 -0.00106 -0.00040 D118 -3.13965 -0.00007 -0.00009 -0.00223 -0.00232 3.14121 D119 3.14156 0.00001 -0.00016 0.00044 0.00029 -3.14134 D120 0.00125 -0.00002 -0.00024 -0.00074 -0.00097 0.00028 D121 3.14070 -0.00013 -0.00022 -0.00389 -0.00411 3.13659 D122 0.00068 -0.00002 0.00005 -0.00155 -0.00150 -0.00082 D123 -0.00215 -0.00010 -0.00014 -0.00273 -0.00287 -0.00502 D124 3.14102 0.00001 0.00013 -0.00040 -0.00027 3.14075 Item Value Threshold Converged? Maximum Force 0.000753 0.000002 NO RMS Force 0.000163 0.000001 NO Maximum Displacement 0.119703 0.000006 NO RMS Displacement 0.027398 0.000004 NO Predicted change in Energy=-4.074177D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.981352 7.934155 6.677756 2 9 0 -1.984964 10.849020 2.806741 3 9 0 2.366532 9.342154 -0.057403 4 8 0 1.073112 8.413044 4.463230 5 7 0 1.121857 11.181727 5.109892 6 7 0 2.117560 10.892422 5.974805 7 7 0 2.724590 12.588607 4.601911 8 7 0 -0.493134 7.383376 6.483651 9 7 0 3.795682 4.285437 11.985297 10 6 0 3.051066 11.761853 5.629071 11 6 0 1.500779 12.187926 4.301104 12 6 0 -0.110376 10.423362 5.115675 13 6 0 -0.062432 9.187749 4.174223 14 6 0 -1.364122 8.339211 4.368731 15 6 0 -1.387282 7.120061 3.437205 16 6 0 -1.484675 7.882755 5.797366 17 6 0 -2.194817 7.239137 8.033528 18 6 0 -0.868410 7.021120 7.760063 19 6 0 3.001990 4.750686 11.273300 20 6 0 0.125402 6.442998 8.675274 21 6 0 -0.113410 6.373097 10.056345 22 6 0 0.823481 5.816188 10.911500 23 6 0 2.030447 5.321839 10.394923 24 6 0 2.284842 5.392823 9.018025 25 6 0 1.337972 5.949020 8.171918 26 6 0 0.061525 9.647762 2.726377 27 6 0 1.170220 9.278861 1.962546 28 6 0 1.285430 9.714770 0.651464 29 6 0 0.330144 10.517439 0.047206 30 6 0 -0.780157 10.893335 0.796855 31 6 0 -0.893513 10.457657 2.107541 32 1 0 4.001632 11.804049 6.143834 33 1 0 0.860764 12.597566 3.532347 34 1 0 0.884916 7.960107 5.310241 35 1 0 -2.221464 8.977538 4.139367 36 1 0 -2.746545 7.016186 8.935500 37 1 0 -1.032037 6.772562 10.473097 38 1 0 0.630584 5.769824 11.977767 39 1 0 3.217933 5.010289 8.618551 40 1 0 1.530317 5.996979 7.106000 41 1 0 1.936010 8.650452 2.399841 42 1 0 0.453250 10.839010 -0.980832 43 1 0 -1.559116 11.520249 0.377195 44 1 0 -0.931799 11.085910 4.838836 45 1 0 -0.263039 10.091926 6.143840 46 1 0 -0.509840 6.492874 3.611088 47 1 0 -2.284861 6.522633 3.616203 48 1 0 -1.390052 7.435264 2.390960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.947119 0.000000 3 F 8.714625 5.423052 0.000000 4 O 4.644581 4.246147 4.792943 0.000000 5 N 5.462714 3.881693 5.624427 2.843616 0.000000 6 N 5.936698 5.183552 6.233206 3.085943 1.350257 7 N 7.650544 5.331857 5.690067 4.492431 2.192283 8 N 2.555830 5.268388 7.402695 2.755983 4.350044 9 N 9.349403 12.678422 13.139235 9.001724 10.098483 10 C 7.220878 5.844691 6.217678 4.060297 2.080370 11 C 6.620615 4.021964 5.276791 3.802488 1.345420 12 C 4.108376 3.004404 5.836507 2.422334 1.446910 13 C 4.044659 2.885474 4.881636 1.404689 2.500794 14 C 2.847999 3.020662 5.874891 2.440182 3.848287 15 C 3.702024 3.828818 5.589375 2.962781 5.058734 16 C 1.737174 4.241798 7.158209 2.933155 4.260264 17 C 1.714586 6.355674 9.523222 4.980406 5.923849 18 C 2.543531 6.358845 8.772960 4.071372 5.319325 19 C 8.188644 11.564688 12.242150 7.969347 9.103889 20 C 3.983158 7.635860 9.470344 4.745582 6.013354 21 C 4.698601 8.723150 10.828357 6.070597 7.008295 22 C 6.073477 9.945043 11.624555 6.956016 7.908015 23 C 6.764588 10.210473 11.203884 6.756998 7.943260 24 C 6.298256 9.304912 9.897843 5.597873 7.080781 25 C 4.982955 7.989808 8.960637 4.460486 6.066625 26 C 5.273419 2.374363 3.627104 2.358918 3.026302 27 C 6.424717 3.623983 2.348481 2.648111 3.678182 28 C 7.595539 4.077649 1.345406 4.033501 4.696414 29 C 7.848793 3.617279 2.353533 4.947904 5.167096 30 C 6.941686 2.343751 3.610758 4.798829 4.722618 31 C 5.622633 1.353999 4.069303 3.687455 3.687832 32 H 8.001451 6.920087 6.869485 4.785350 3.122406 33 H 6.811964 3.417907 5.074579 4.292069 2.135748 34 H 4.101073 4.780119 5.737320 0.978773 3.236528 35 H 2.847718 2.309604 6.228606 3.358239 4.120457 36 H 2.448512 7.268584 10.603113 6.045014 6.852120 37 H 4.421961 8.734906 11.359776 6.575814 7.269385 38 H 6.769086 10.804954 12.673610 7.978139 8.757725 39 H 7.123680 9.743616 9.734583 5.783225 7.402085 40 H 4.928611 7.374492 7.950082 3.609798 5.570718 41 H 6.556988 4.513680 2.588793 2.249117 3.796653 42 H 8.881928 4.504520 2.598836 5.992274 6.136890 43 H 7.387820 2.556284 4.510398 5.768797 5.449829 44 H 4.185195 2.301018 6.155715 3.362285 2.073682 45 H 3.511448 3.830725 6.777331 2.725508 2.043197 46 H 4.194057 4.668937 5.463492 2.630387 5.185961 47 H 3.442470 4.411665 6.563577 3.945515 5.961878 48 H 4.599756 3.490061 4.872642 3.364154 5.266713 6 7 8 9 10 6 N 0.000000 7 N 2.265031 0.000000 8 N 4.403186 6.402274 0.000000 9 N 9.088145 11.162628 7.632777 0.000000 10 C 1.321694 1.358369 5.697606 9.841385 0.000000 11 C 2.204546 1.322401 5.641179 11.258896 2.085288 12 C 2.433478 3.604062 3.355500 10.006155 3.471289 13 C 3.301571 4.417719 2.962216 9.996529 4.293771 14 C 4.606568 5.901636 2.478937 10.053295 5.726851 15 C 5.740561 6.940391 3.185854 10.390769 6.785974 16 C 4.697411 6.425890 1.305190 8.894569 5.970650 17 C 6.015100 8.037001 2.306220 7.760599 7.331825 18 C 5.204819 7.340333 1.378872 6.862239 6.509836 19 C 8.159485 10.296474 6.487502 1.163333 9.000900 20 C 5.573024 7.817709 2.463759 5.392799 6.791839 21 C 6.485406 8.742863 3.732157 4.833238 7.658548 22 C 7.198177 9.449380 4.878053 3.511441 8.259366 23 C 7.111711 9.319160 5.090820 2.592195 8.076434 24 C 6.287668 8.454274 4.254704 3.509081 7.255113 25 C 5.465555 7.664970 2.874121 4.832154 6.571894 26 C 4.040884 4.388407 4.421787 11.332523 4.672513 27 C 4.427104 4.509626 5.176872 11.501429 4.811054 28 C 5.515185 5.092755 6.527870 12.815413 5.664327 29 C 6.202572 5.546931 7.206106 13.905605 6.333183 30 C 5.933627 5.443863 6.688935 13.776207 6.227592 31 C 4.920499 4.884004 5.363007 12.556071 5.446265 32 H 2.099848 2.150324 6.313537 9.523373 1.081821 33 H 3.233056 2.148929 6.142557 12.213010 3.145169 34 H 3.249543 5.030819 1.899613 8.156724 4.387155 35 H 5.085542 6.141434 3.320263 10.944427 6.145827 36 H 6.888428 8.931136 3.350262 7.717447 8.189391 37 H 6.864972 9.077965 4.071755 5.637323 8.064077 38 H 8.030421 10.260795 5.835375 3.495899 9.059199 39 H 6.542148 8.591140 4.895034 3.492018 7.385692 40 H 5.058638 7.151665 2.530567 5.645245 6.142294 41 H 4.223714 4.580397 4.917695 10.695452 4.620833 42 H 7.152179 6.275914 8.279828 14.907772 7.161781 43 H 6.726466 6.110626 7.452438 14.688921 6.992450 44 H 3.259824 3.960229 4.075120 10.939261 4.116380 45 H 2.517264 4.187707 2.739463 9.182110 3.746590 46 H 5.643262 6.971458 3.007472 9.671488 6.671915 47 H 6.636216 7.928572 3.489043 10.583940 7.744235 48 H 6.090914 6.955252 4.190141 11.351853 6.994875 11 12 13 14 15 11 C 0.000000 12 C 2.524486 0.000000 13 C 3.385379 1.554146 0.000000 14 C 4.798420 2.544306 1.565965 0.000000 15 C 5.896649 3.919126 2.563933 1.534472 0.000000 16 C 5.448507 2.967842 2.521978 1.504620 2.482246 17 C 7.216573 4.795629 4.820621 3.915476 4.668241 18 C 6.653821 4.375233 4.266395 3.672087 4.355011 19 C 10.304256 8.932101 8.914881 8.922641 9.288920 20 C 7.350457 5.345057 5.275263 4.935648 5.493996 21 C 8.339103 6.388652 6.521060 6.146448 6.781866 22 C 9.206254 7.462556 7.585721 7.345684 7.902698 23 C 9.195560 7.647164 7.617251 7.546033 7.957657 24 C 8.308882 6.802333 6.585862 6.603944 6.900246 25 C 7.343953 5.608750 5.332172 5.241999 5.587115 26 C 3.317175 2.517906 1.524217 2.538130 2.998931 27 C 3.747103 3.590547 2.533623 3.618779 3.657301 28 C 4.413927 4.730703 3.808453 4.767637 4.651479 29 C 4.717686 5.088446 4.353672 5.127455 5.097433 30 C 4.377030 4.395644 3.851074 4.429771 4.645175 31 C 3.679426 3.108593 2.564086 3.134050 3.626481 32 H 3.130061 4.457804 5.219292 6.629284 7.635835 33 H 1.080931 2.859580 3.590425 4.876807 5.921640 34 H 4.389999 2.663848 1.922267 2.467455 3.062160 35 H 4.918113 2.738663 2.169521 1.093208 2.153860 36 H 8.140287 5.757543 5.881319 4.951451 5.664771 37 H 8.592719 6.548265 6.815356 6.310939 7.053419 38 H 10.043925 8.324227 8.547384 8.275145 8.878970 39 H 8.550288 7.255973 6.925606 7.080813 7.246067 40 H 6.796774 5.123098 4.616620 4.621306 4.820140 41 H 4.039548 3.834926 2.725966 3.855421 3.802958 42 H 5.551193 6.136598 5.437571 6.178160 6.061121 43 H 5.020539 5.074958 4.700855 5.107777 5.362354 44 H 2.724157 1.091030 2.191010 2.819975 4.230838 45 H 3.301507 1.091000 2.176504 2.726794 4.173940 46 H 6.078842 4.227540 2.789202 2.170894 1.092476 47 H 6.848043 4.710890 3.514743 2.171178 1.092982 48 H 5.881611 4.241506 2.830867 2.174712 1.092699 16 17 18 19 20 16 C 0.000000 17 C 2.432893 0.000000 18 C 2.230331 1.371740 0.000000 19 C 7.741180 6.610243 5.698921 0.000000 20 C 3.598278 2.535565 1.469523 4.229470 0.000000 21 C 4.722111 3.028872 2.502572 3.717381 1.403308 22 C 5.979352 4.406543 3.774375 2.451958 2.425059 23 C 6.328657 5.206253 4.270060 1.428866 2.800605 24 C 5.548122 4.944234 3.765211 2.452123 2.425598 25 C 4.164753 3.763529 2.487397 3.718001 1.402750 26 C 3.864836 6.249673 5.753436 10.279961 6.757512 27 C 4.868616 7.234692 6.547107 10.514271 7.361690 28 C 6.124546 8.528526 7.901073 11.849562 8.742522 29 C 6.580233 8.994667 8.552716 12.900364 9.543928 30 C 5.879205 8.229451 7.967943 12.719775 9.093681 31 C 4.538105 6.868012 6.615242 11.478484 7.764715 32 H 6.752492 7.924982 7.014693 8.778419 7.083376 33 H 5.732437 7.636096 7.208355 11.228568 8.054139 34 H 2.420379 4.173829 3.155547 7.095101 3.768545 35 H 2.119049 4.264650 4.332178 9.800191 5.701414 36 H 3.491582 1.080585 2.215642 6.606320 2.940127 37 H 4.826994 2.742489 2.729305 4.582759 2.163433 38 H 6.865577 5.069397 4.647768 2.675534 3.408054 39 H 6.190692 5.882846 4.634505 2.676139 3.408757 40 H 3.789307 4.034834 2.688969 4.591890 2.152984 41 H 4.881968 7.126989 6.265099 9.751039 6.894361 42 H 7.644538 10.061313 9.629450 13.918603 10.614744 43 H 6.528028 8.794968 8.673291 13.614543 9.872902 44 H 3.388902 5.157416 5.006007 9.849472 6.114946 45 H 2.548112 3.929515 3.522570 8.093245 4.457995 46 H 2.768010 4.791036 4.197810 8.606838 5.104116 47 H 2.692155 4.475963 4.407539 9.472155 5.604455 48 H 3.436976 5.703042 5.410259 10.266108 6.540169 21 22 23 24 25 21 C 0.000000 22 C 1.385353 0.000000 23 C 2.411619 1.402854 0.000000 24 C 2.791175 2.429004 1.402000 0.000000 25 C 2.416075 2.790637 2.411354 1.386295 0.000000 26 C 8.030097 9.069607 9.022021 7.914069 6.705515 27 C 8.694869 9.601776 9.354304 8.131633 7.047857 28 C 10.078458 10.985476 10.713911 9.469815 8.410759 29 C 10.842286 11.848123 11.703014 10.514663 9.375346 30 C 10.325466 11.430447 11.448318 10.355554 9.128214 31 C 8.970823 10.099554 10.178746 9.138341 7.879340 32 H 7.857261 8.287688 7.998523 7.232715 6.744596 33 H 9.069486 10.021995 10.069723 9.166733 8.121361 34 H 5.103015 5.997855 5.841806 4.722119 3.526886 35 H 6.799825 8.070167 8.400884 7.547071 6.172760 36 H 2.933131 4.253194 5.274503 5.287436 4.290126 37 H 1.084956 2.133025 3.389619 3.875900 3.404495 38 H 2.146935 1.084567 2.160024 3.411565 3.875177 39 H 3.875867 3.411816 2.159325 1.084699 2.148243 40 H 3.398211 3.874807 3.394548 2.142464 1.084194 41 H 8.246727 9.039862 8.660826 7.384727 6.400957 42 H 11.919931 12.914851 12.741057 11.532252 10.414776 43 H 11.057539 12.214117 12.315036 11.268776 10.009466 44 H 7.078331 8.229716 8.536365 7.760390 6.530616 45 H 5.399978 6.495617 6.788631 6.069119 4.882623 46 H 6.458547 7.451956 7.337901 6.185089 4.950894 47 H 6.798013 7.961294 8.124951 7.165077 5.848803 48 H 7.843223 8.951019 8.957109 7.848210 6.562813 26 27 28 29 30 26 C 0.000000 27 C 1.395969 0.000000 28 C 2.409916 1.386444 0.000000 29 C 2.829567 2.430706 1.386354 0.000000 30 C 2.446004 2.787352 2.382605 1.391416 0.000000 31 C 1.396777 2.381087 2.723937 2.397059 1.385844 32 H 5.643849 5.645940 6.473714 7.232155 7.230843 33 H 3.160651 3.684269 4.097602 4.093250 3.616620 34 H 3.194136 3.609373 4.994342 5.877692 5.634443 35 H 2.767269 4.041394 5.000728 5.062389 4.113397 36 H 7.305044 8.311608 9.600231 10.036262 9.226945 37 H 8.335126 9.141167 10.511504 11.161489 10.520165 38 H 10.047410 10.625874 12.011518 12.844003 12.379554 39 H 8.135526 8.168001 9.452046 10.589428 10.572317 40 H 5.887841 6.111918 7.452716 8.467677 8.313718 41 H 2.148243 1.082848 2.147755 3.405781 3.870097 42 H 3.913555 3.407577 2.149612 1.084170 2.164350 43 H 3.413406 3.871231 3.380299 2.164214 1.084395 44 H 2.741797 3.994616 4.932567 4.987522 4.049406 45 H 3.461457 4.494277 5.718934 6.140186 5.431383 46 H 3.326032 3.647193 4.728952 5.440952 5.230396 47 H 4.007960 4.719000 5.632619 5.961079 5.414416 48 H 2.667345 3.183925 3.921759 4.236987 3.856345 31 32 33 34 35 31 C 0.000000 32 H 6.485898 0.000000 33 H 3.112357 4.161080 0.000000 34 H 4.433718 5.018435 4.966640 0.000000 35 H 2.842978 7.122778 4.793037 3.472133 0.000000 36 H 7.867559 8.732407 8.564960 5.217375 5.208215 37 H 9.142300 8.330438 9.256748 5.633831 6.811225 38 H 11.032679 9.044922 10.862604 7.022672 8.936672 39 H 9.432447 7.272797 9.433583 5.008923 8.086358 40 H 7.124409 6.383982 7.535718 2.737730 5.635646 41 H 3.370108 5.313140 4.244813 3.170458 4.518576 42 H 3.390759 8.017680 4.860800 6.931956 6.069235 43 H 2.136873 8.016021 4.119638 6.556130 4.588902 44 H 2.802880 5.153396 2.684269 3.646001 2.568603 45 H 4.101581 4.595518 3.789599 2.560730 3.015825 46 H 4.257625 7.414632 6.257158 2.642960 3.063053 47 H 4.438054 8.590825 6.841549 3.870863 2.510832 48 H 3.075994 7.889272 5.746155 3.738067 2.475235 36 37 38 39 40 36 H 0.000000 37 H 2.315836 0.000000 38 H 4.713152 2.456384 0.000000 39 H 6.300721 4.960564 4.307622 0.000000 40 H 4.762080 4.301689 4.959358 2.471723 0.000000 41 H 8.204388 8.804160 10.086566 7.318911 5.417881 42 H 11.098933 12.244777 13.915940 11.565708 9.486948 43 H 9.743775 11.168955 13.131467 11.537752 9.237311 44 H 6.052984 7.096472 9.036933 8.271620 6.090917 45 H 4.839560 5.509264 7.315314 6.638101 4.572796 46 H 5.798799 6.887530 8.474944 6.416310 4.077077 47 H 5.362058 6.974885 8.887198 7.588900 5.197170 48 H 6.696769 8.117160 9.937984 8.117692 5.729645 41 42 43 44 45 41 H 0.000000 42 H 4.291540 0.000000 43 H 4.954063 2.521496 0.000000 44 H 4.483802 5.987308 4.526413 0.000000 45 H 4.575062 7.199456 6.080635 1.771520 0.000000 46 H 3.479144 6.395480 6.069064 4.772986 4.407825 47 H 4.880871 6.874670 5.999503 4.914174 4.818357 48 H 3.541108 5.133442 4.557513 4.419198 4.734145 46 47 48 46 H 0.000000 47 H 1.775278 0.000000 48 H 1.775271 1.770537 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293601 0.0726493 0.0656405 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.6726681003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.006005 -0.007110 0.011924 Rot= 1.000000 0.000350 -0.000055 -0.000177 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= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2420 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2294 2093. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20927901 A.U. after 10 cycles NFock= 10 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 -0.000073067 -0.000165269 -0.000070954 2 9 -0.000463173 -0.000146346 0.000062644 3 9 -0.000428794 0.000168833 0.000204888 4 8 -0.000777731 -0.000335711 0.000533720 5 7 -0.001433440 -0.000980948 -0.000401618 6 7 0.000161603 0.000952714 -0.000830123 7 7 -0.000310505 -0.000870124 0.000504344 8 7 -0.000165503 -0.000188659 -0.000143595 9 7 -0.000351336 0.000135629 -0.000107654 10 6 0.001573367 0.000260265 0.000680037 11 6 -0.000298187 0.000383577 0.000024936 12 6 0.000253956 0.000357263 0.000240288 13 6 0.000461215 -0.000032101 0.000086645 14 6 0.000411659 -0.000026565 0.000136269 15 6 -0.000151262 -0.000029103 0.000011628 16 6 0.000010127 -0.000103991 0.000159793 17 6 -0.000036911 0.000239422 0.000265263 18 6 -0.000023306 -0.000151068 -0.000290577 19 6 0.000566870 -0.000228347 0.000094710 20 6 0.000060943 -0.000015189 -0.000012185 21 6 0.000131875 -0.000095496 -0.000052604 22 6 -0.000106641 0.000087590 -0.000320164 23 6 -0.000039702 -0.000013367 0.000123349 24 6 -0.000317544 0.000129609 0.000053276 25 6 -0.000017102 -0.000013602 0.000053437 26 6 0.000090944 0.000214973 -0.000234884 27 6 -0.000057145 -0.000141106 -0.000082158 28 6 0.000448828 -0.000161902 -0.000417169 29 6 -0.000015671 0.000022897 0.000045002 30 6 0.000011483 -0.000044978 0.000080815 31 6 0.000350652 0.000026253 -0.000239928 32 1 0.000141461 0.000040989 0.000053128 33 1 -0.000077026 -0.000088833 -0.000111176 34 1 0.000481418 0.000421920 -0.000224905 35 1 -0.000098472 0.000262180 -0.000117730 36 1 0.000006972 0.000013968 0.000021037 37 1 -0.000049173 0.000052284 0.000002420 38 1 0.000064138 -0.000037903 0.000050930 39 1 0.000051215 -0.000022986 0.000041643 40 1 -0.000035742 0.000020675 -0.000002237 41 1 -0.000064809 0.000124928 0.000047469 42 1 0.000053975 -0.000030469 0.000007719 43 1 -0.000048304 0.000008082 0.000029071 44 1 0.000047901 -0.000070618 -0.000065453 45 1 -0.000005259 0.000060861 0.000117504 46 1 0.000005453 0.000050167 -0.000014156 47 1 -0.000001186 -0.000032107 0.000014232 48 1 0.000060940 -0.000008289 -0.000006927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001573367 RMS 0.000311604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001227009 RMS 0.000212426 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= 1.11D-06 DEPred=-4.07D-05 R=-2.73D-02 Trust test=-2.73D-02 RLast= 9.16D-02 DXMaxT set to 1.06D-01 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00245 0.00313 0.00559 0.00753 0.00819 Eigenvalues --- 0.01091 0.01168 0.01299 0.01481 0.01666 Eigenvalues --- 0.01699 0.01706 0.01790 0.01804 0.01992 Eigenvalues --- 0.02063 0.02069 0.02131 0.02137 0.02160 Eigenvalues --- 0.02170 0.02173 0.02174 0.02198 0.02204 Eigenvalues --- 0.02210 0.02226 0.02230 0.02243 0.02245 Eigenvalues --- 0.02251 0.02258 0.02263 0.02378 0.02465 Eigenvalues --- 0.02513 0.02518 0.02554 0.04216 0.04493 Eigenvalues --- 0.04986 0.05370 0.05480 0.05574 0.05619 Eigenvalues --- 0.05901 0.06674 0.07217 0.09609 0.12717 Eigenvalues --- 0.15701 0.15895 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16021 0.16325 0.16462 Eigenvalues --- 0.17361 0.18716 0.20766 0.21955 0.22009 Eigenvalues --- 0.22373 0.22959 0.23099 0.23530 0.23660 Eigenvalues --- 0.23830 0.24034 0.24568 0.24898 0.24979 Eigenvalues --- 0.24998 0.24999 0.25000 0.25027 0.25187 Eigenvalues --- 0.26111 0.27253 0.28387 0.29035 0.29408 Eigenvalues --- 0.30397 0.31861 0.33236 0.34361 0.34433 Eigenvalues --- 0.34495 0.34569 0.34600 0.34763 0.35333 Eigenvalues --- 0.35359 0.35414 0.35450 0.35454 0.35493 Eigenvalues --- 0.35504 0.35681 0.35811 0.35834 0.35948 Eigenvalues --- 0.36659 0.39084 0.40963 0.41616 0.42349 Eigenvalues --- 0.42872 0.43026 0.44855 0.45298 0.45375 Eigenvalues --- 0.46621 0.46636 0.46884 0.46965 0.47445 Eigenvalues --- 0.47676 0.47994 0.48096 0.49067 0.51945 Eigenvalues --- 0.52445 0.53592 0.54136 0.56508 0.59219 Eigenvalues --- 0.62885 0.64115 1.26177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.78645977D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49429 1.28944 -0.17815 -0.15688 -0.19181 RFO-DIIS coefs: -0.25689 Iteration 1 RMS(Cart)= 0.01895595 RMS(Int)= 0.00005738 Iteration 2 RMS(Cart)= 0.00011072 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28278 0.00009 0.00110 -0.00069 0.00042 3.28320 R2 3.24010 0.00001 -0.00017 0.00040 0.00024 3.24033 R3 2.55869 0.00036 0.00015 0.00049 0.00064 2.55933 R4 2.54245 -0.00050 -0.00038 -0.00063 -0.00101 2.54144 R5 2.65448 -0.00022 -0.00030 -0.00047 -0.00078 2.65370 R6 1.84961 -0.00048 -0.00096 0.00003 -0.00093 1.84868 R7 2.55162 0.00061 0.00066 -0.00018 0.00049 2.55210 R8 2.54248 -0.00008 -0.00004 0.00030 0.00026 2.54274 R9 2.73426 -0.00037 0.00001 -0.00117 -0.00115 2.73311 R10 2.49764 0.00015 -0.00001 0.00011 0.00010 2.49774 R11 2.56695 -0.00026 0.00006 -0.00038 -0.00032 2.56662 R12 2.49898 0.00054 0.00049 -0.00056 -0.00007 2.49891 R13 2.46645 -0.00027 -0.00029 -0.00018 -0.00047 2.46598 R14 2.60569 -0.00013 0.00017 -0.00051 -0.00034 2.60535 R15 2.19838 -0.00036 0.00006 -0.00033 -0.00027 2.19811 R16 2.04435 0.00015 0.00019 -0.00003 0.00016 2.04451 R17 2.04266 0.00009 -0.00001 0.00022 0.00021 2.04287 R18 2.93691 0.00016 0.00074 -0.00082 -0.00008 2.93683 R19 2.06175 -0.00006 -0.00028 0.00042 0.00013 2.06188 R20 2.06169 0.00009 -0.00017 0.00060 0.00043 2.06212 R21 2.95925 0.00014 0.00107 -0.00161 -0.00054 2.95871 R22 2.88035 0.00047 0.00075 0.00018 0.00093 2.88128 R23 2.89973 0.00001 -0.00010 0.00015 0.00005 2.89978 R24 2.84332 0.00001 0.00052 -0.00113 -0.00061 2.84271 R25 2.06586 0.00025 -0.00004 0.00054 0.00050 2.06637 R26 2.06448 -0.00003 -0.00001 -0.00003 -0.00004 2.06444 R27 2.06544 0.00002 -0.00017 0.00028 0.00011 2.06555 R28 2.06490 0.00000 0.00010 -0.00015 -0.00005 2.06485 R29 2.59221 0.00007 -0.00002 0.00019 0.00016 2.59238 R30 2.04201 0.00001 0.00009 -0.00011 -0.00002 2.04199 R31 2.77700 -0.00007 -0.00002 -0.00015 -0.00016 2.77683 R32 2.70017 0.00018 -0.00026 0.00070 0.00044 2.70060 R33 2.65187 -0.00012 0.00030 -0.00067 -0.00037 2.65150 R34 2.65081 -0.00017 0.00045 -0.00092 -0.00047 2.65034 R35 2.61794 -0.00008 -0.00022 0.00015 -0.00007 2.61787 R36 2.05027 0.00006 -0.00001 0.00018 0.00016 2.05043 R37 2.65101 -0.00006 0.00045 -0.00070 -0.00025 2.65076 R38 2.04953 0.00004 0.00007 0.00001 0.00008 2.04962 R39 2.64940 -0.00011 0.00023 -0.00051 -0.00028 2.64911 R40 2.61972 -0.00007 -0.00028 0.00024 -0.00004 2.61968 R41 2.04978 0.00004 0.00012 -0.00007 0.00005 2.04984 R42 2.04883 -0.00000 -0.00003 0.00006 0.00003 2.04886 R43 2.63800 0.00005 0.00025 -0.00027 -0.00002 2.63798 R44 2.63953 0.00004 -0.00010 0.00011 0.00001 2.63953 R45 2.62000 0.00015 0.00020 0.00002 0.00022 2.62022 R46 2.04629 -0.00010 -0.00005 -0.00011 -0.00016 2.04612 R47 2.61983 -0.00005 0.00021 -0.00025 -0.00005 2.61978 R48 2.62940 0.00001 -0.00020 0.00022 0.00002 2.62942 R49 2.04878 -0.00001 0.00008 -0.00011 -0.00003 2.04875 R50 2.61887 -0.00011 0.00000 -0.00020 -0.00019 2.61867 R51 2.04921 0.00003 -0.00001 0.00008 0.00006 2.04927 A1 1.56431 -0.00001 0.00027 -0.00057 -0.00029 1.56402 A2 1.85233 0.00047 0.00038 0.00248 0.00287 1.85520 A3 1.91518 -0.00075 -0.00130 -0.00018 -0.00147 1.91371 A4 2.10964 0.00062 -0.00005 0.00098 0.00093 2.11057 A5 2.25781 0.00013 0.00130 -0.00073 0.00057 2.25838 A6 1.78476 0.00118 0.00232 0.00005 0.00237 1.78713 A7 1.78239 0.00092 0.00174 0.00024 0.00197 1.78436 A8 1.96113 -0.00003 -0.00019 -0.00007 -0.00026 1.96087 A9 2.01354 -0.00123 -0.00250 -0.00011 -0.00261 2.01093 A10 2.11974 0.00066 0.00135 0.00012 0.00147 2.12122 A11 2.14988 0.00057 0.00114 -0.00000 0.00114 2.15102 A12 1.92890 -0.00011 -0.00026 0.00000 -0.00026 1.92864 A13 2.14623 -0.00003 -0.00051 0.00043 -0.00009 2.14613 A14 2.20794 0.00014 0.00078 -0.00038 0.00040 2.20834 A15 1.96927 -0.00020 -0.00098 0.00047 -0.00051 1.96876 A16 1.89851 0.00004 0.00080 -0.00089 -0.00008 1.89843 A17 1.85684 0.00007 0.00023 0.00030 0.00053 1.85737 A18 1.93085 -0.00003 -0.00017 -0.00095 -0.00112 1.92972 A19 1.91099 0.00015 0.00061 0.00030 0.00092 1.91191 A20 1.89469 -0.00002 -0.00047 0.00084 0.00036 1.89505 A21 1.91642 -0.00027 0.00051 -0.00025 0.00025 1.91667 A22 1.92577 0.00025 0.00043 -0.00052 -0.00010 1.92567 A23 1.87145 0.00020 -0.00010 0.00136 0.00126 1.87271 A24 1.90701 0.00020 0.00042 -0.00093 -0.00050 1.90651 A25 1.91556 0.00015 -0.00046 0.00039 -0.00007 1.91549 A26 1.92743 -0.00053 -0.00080 -0.00001 -0.00081 1.92662 A27 1.94728 0.00001 -0.00044 0.00080 0.00035 1.94764 A28 1.92722 0.00063 0.00217 -0.00209 0.00008 1.92729 A29 1.88540 -0.00035 -0.00067 -0.00032 -0.00099 1.88441 A30 1.91152 -0.00049 0.00053 -0.00132 -0.00080 1.91072 A31 1.90150 0.00016 -0.00075 0.00148 0.00073 1.90223 A32 1.88969 0.00004 -0.00090 0.00156 0.00066 1.89035 A33 1.92557 -0.00005 -0.00007 -0.00062 -0.00070 1.92487 A34 1.92544 0.00003 -0.00019 0.00068 0.00049 1.92593 A35 1.93062 0.00002 0.00006 0.00013 0.00019 1.93081 A36 1.89622 0.00001 0.00016 -0.00009 0.00007 1.89629 A37 1.89657 -0.00002 0.00007 -0.00047 -0.00041 1.89615 A38 1.88852 0.00001 -0.00001 0.00038 0.00036 1.88887 A39 1.98162 0.00005 -0.00029 0.00068 0.00038 1.98200 A40 2.14272 0.00005 -0.00143 0.00155 0.00010 2.14282 A41 2.15851 -0.00010 0.00169 -0.00215 -0.00047 2.15804 A42 1.92875 -0.00014 -0.00049 0.00034 -0.00015 1.92860 A43 2.10533 0.00008 0.00046 -0.00021 0.00025 2.10558 A44 2.24891 0.00006 -0.00002 -0.00014 -0.00015 2.24875 A45 1.98882 0.00013 0.00073 -0.00035 0.00037 1.98919 A46 2.08957 -0.00011 -0.00038 -0.00007 -0.00045 2.08912 A47 2.20471 -0.00002 -0.00035 0.00043 0.00008 2.20479 A48 2.11465 0.00005 0.00006 0.00026 0.00032 2.11497 A49 2.09399 -0.00003 -0.00034 0.00019 -0.00016 2.09384 A50 2.07455 -0.00002 0.00028 -0.00044 -0.00017 2.07438 A51 2.10882 -0.00000 -0.00021 0.00028 0.00007 2.10889 A52 2.09877 -0.00003 0.00026 -0.00057 -0.00031 2.09845 A53 2.07545 0.00003 -0.00004 0.00028 0.00024 2.07569 A54 2.09002 0.00009 -0.00014 0.00054 0.00040 2.09042 A55 2.09876 0.00004 -0.00014 0.00055 0.00041 2.09917 A56 2.09437 -0.00013 0.00028 -0.00109 -0.00081 2.09356 A57 2.09380 0.00013 -0.00015 0.00054 0.00039 2.09420 A58 2.09508 0.00004 -0.00023 0.00063 0.00040 2.09548 A59 2.09429 -0.00017 0.00038 -0.00118 -0.00079 2.09350 A60 2.08954 0.00012 -0.00027 0.00088 0.00061 2.09015 A61 2.09431 -0.00012 0.00030 -0.00108 -0.00077 2.09353 A62 2.09934 0.00000 -0.00003 0.00020 0.00016 2.09950 A63 2.10912 -0.00002 -0.00004 -0.00008 -0.00012 2.10899 A64 2.08353 -0.00003 0.00004 -0.00048 -0.00044 2.08310 A65 2.09050 0.00005 0.00000 0.00056 0.00056 2.09106 A66 2.09970 0.00022 0.00053 -0.00012 0.00041 2.10011 A67 2.14151 -0.00014 -0.00017 -0.00018 -0.00035 2.14116 A68 2.04187 -0.00008 -0.00032 0.00029 -0.00003 2.04184 A69 2.09479 0.00003 0.00024 -0.00013 0.00011 2.09490 A70 2.08755 -0.00009 -0.00016 -0.00030 -0.00046 2.08708 A71 2.10085 0.00006 -0.00007 0.00043 0.00036 2.10121 A72 2.06910 0.00012 0.00023 0.00023 0.00045 2.06956 A73 2.07648 -0.00006 0.00008 -0.00028 -0.00019 2.07628 A74 2.13761 -0.00006 -0.00031 0.00005 -0.00026 2.13735 A75 2.06171 0.00002 0.00018 -0.00002 0.00017 2.06188 A76 2.10224 -0.00007 -0.00030 -0.00023 -0.00053 2.10171 A77 2.11923 0.00005 0.00012 0.00024 0.00036 2.11959 A78 2.08276 0.00002 -0.00009 0.00008 -0.00001 2.08275 A79 2.11869 0.00004 0.00011 0.00023 0.00034 2.11902 A80 2.08174 -0.00006 -0.00002 -0.00031 -0.00033 2.08141 A81 2.08285 0.00001 -0.00003 0.00013 0.00010 2.08295 A82 2.05269 -0.00006 -0.00026 0.00015 -0.00012 2.05257 A83 2.14763 0.00006 0.00029 -0.00027 0.00002 2.14766 A84 3.14513 -0.00033 -0.00301 -0.00563 -0.00864 3.13649 A85 3.14100 0.00007 0.00219 -0.00255 -0.00036 3.14065 D1 -0.00080 0.00015 0.00309 -0.00143 0.00166 0.00086 D2 3.11402 0.00002 0.00034 0.00154 0.00186 3.11588 D3 0.00974 -0.00018 -0.00309 0.00028 -0.00282 0.00692 D4 -3.11232 -0.00003 -0.00069 0.00072 0.00003 -3.11230 D5 1.28321 -0.00021 -0.00777 -0.00089 -0.00866 1.27455 D6 -0.81980 -0.00044 -0.00889 0.00075 -0.00813 -0.82793 D7 -2.91969 -0.00007 -0.00810 0.00024 -0.00786 -2.92755 D8 0.00310 -0.00004 -0.00054 -0.00000 -0.00054 0.00256 D9 3.11230 -0.00000 -0.00195 0.00213 0.00018 3.11248 D10 -0.00455 0.00008 0.00049 0.00112 0.00161 -0.00294 D11 -3.13069 -0.00004 0.00026 -0.00208 -0.00182 -3.13251 D12 -3.11018 0.00003 0.00209 -0.00129 0.00080 -3.10938 D13 0.04686 -0.00009 0.00186 -0.00449 -0.00263 0.04423 D14 -1.56552 -0.00009 -0.00329 0.00131 -0.00198 -1.56750 D15 2.56823 0.00006 -0.00298 0.00285 -0.00013 2.56809 D16 0.53024 0.00002 -0.00295 0.00216 -0.00080 0.52945 D17 1.53663 -0.00005 -0.00506 0.00393 -0.00113 1.53550 D18 -0.61281 0.00009 -0.00475 0.00547 0.00071 -0.61210 D19 -2.65079 0.00006 -0.00473 0.00478 0.00005 -2.65074 D20 -0.00076 -0.00001 0.00044 -0.00113 -0.00069 -0.00145 D21 3.13320 0.00001 -0.00019 0.00050 0.00031 3.13351 D22 -0.00184 0.00005 -0.00016 0.00178 0.00161 -0.00023 D23 -3.13565 0.00003 0.00047 0.00012 0.00059 -3.13506 D24 0.00374 -0.00007 -0.00019 -0.00166 -0.00186 0.00188 D25 3.12921 0.00005 0.00003 0.00169 0.00172 3.13093 D26 -0.00845 -0.00007 -0.00217 0.00217 -0.00000 -0.00845 D27 -3.12299 0.00006 0.00069 -0.00089 -0.00022 -3.12321 D28 0.01637 -0.00007 -0.00028 -0.00198 -0.00226 0.01411 D29 -3.13873 -0.00005 -0.00049 -0.00121 -0.00171 -3.14044 D30 0.91320 0.00007 0.00587 0.00238 0.00825 0.92145 D31 3.02753 0.00033 0.00698 0.00099 0.00797 3.03550 D32 -1.13981 -0.00010 0.00597 0.00064 0.00661 -1.13320 D33 3.04455 -0.00004 0.00610 0.00087 0.00696 3.05152 D34 -1.12430 0.00022 0.00720 -0.00052 0.00668 -1.11762 D35 0.99154 -0.00021 0.00619 -0.00087 0.00532 0.99687 D36 -1.15116 0.00001 0.00579 0.00150 0.00730 -1.14387 D37 0.96317 0.00027 0.00689 0.00012 0.00701 0.97018 D38 3.07901 -0.00016 0.00589 -0.00023 0.00565 3.08467 D39 -1.05661 -0.00010 -0.00525 0.00063 -0.00462 -1.06123 D40 1.07353 -0.00027 -0.00338 -0.00197 -0.00535 1.06819 D41 3.13698 -0.00008 -0.00363 -0.00147 -0.00510 3.13189 D42 3.11794 -0.00005 -0.00641 0.00186 -0.00455 3.11339 D43 -1.03511 -0.00022 -0.00454 -0.00074 -0.00527 -1.04038 D44 1.02834 -0.00002 -0.00479 -0.00024 -0.00502 1.02332 D45 1.00931 -0.00003 -0.00561 0.00198 -0.00363 1.00568 D46 3.13945 -0.00020 -0.00374 -0.00062 -0.00436 3.13510 D47 -1.08028 -0.00000 -0.00399 -0.00012 -0.00411 -1.08439 D48 -0.00166 -0.00005 -0.01023 -0.00244 -0.01266 -0.01433 D49 -3.12760 -0.00015 -0.01342 -0.00073 -0.01415 3.14143 D50 2.07917 -0.00017 -0.00994 -0.00173 -0.01166 2.06751 D51 -1.04677 -0.00028 -0.01313 -0.00002 -0.01315 -1.05992 D52 -2.10050 -0.00016 -0.01021 -0.00263 -0.01285 -2.11335 D53 1.05675 -0.00027 -0.01340 -0.00092 -0.01433 1.04241 D54 1.00908 0.00025 0.00221 -0.00410 -0.00189 1.00719 D55 3.10433 0.00025 0.00225 -0.00418 -0.00193 3.10240 D56 -1.08995 0.00030 0.00215 -0.00319 -0.00104 -1.09099 D57 -1.13008 -0.00022 -0.00060 -0.00107 -0.00167 -1.13175 D58 0.96517 -0.00022 -0.00056 -0.00114 -0.00171 0.96346 D59 3.05407 -0.00017 -0.00067 -0.00015 -0.00082 3.05325 D60 3.08914 -0.00008 0.00062 -0.00305 -0.00243 3.08671 D61 -1.09880 -0.00008 0.00066 -0.00313 -0.00246 -1.10126 D62 0.99010 -0.00003 0.00056 -0.00214 -0.00158 0.98853 D63 2.38721 -0.00013 -0.00389 -0.00372 -0.00761 2.37960 D64 -0.78388 -0.00028 -0.00696 -0.00040 -0.00737 -0.79125 D65 -1.74491 -0.00003 -0.00265 -0.00501 -0.00765 -1.75256 D66 1.36719 -0.00017 -0.00572 -0.00169 -0.00741 1.35977 D67 0.32639 -0.00009 -0.00378 -0.00307 -0.00685 0.31954 D68 -2.84470 -0.00023 -0.00686 0.00025 -0.00661 -2.85131 D69 -0.01664 0.00018 0.00260 0.00086 0.00346 -0.01319 D70 3.13951 0.00016 0.00282 0.00005 0.00286 -3.14081 D71 3.10337 0.00001 -0.00006 0.00038 0.00032 3.10369 D72 -0.02366 -0.00001 0.00016 -0.00044 -0.00028 -0.02393 D73 2.86005 -0.00001 -0.00072 0.00070 -0.00002 2.86002 D74 -0.28148 -0.00003 -0.00125 0.00057 -0.00067 -0.28215 D75 -0.29687 0.00002 -0.00095 0.00156 0.00061 -0.29626 D76 2.84479 -0.00001 -0.00147 0.00143 -0.00004 2.84475 D77 3.13182 -0.00003 -0.00078 -0.00017 -0.00095 3.13087 D78 -0.02865 -0.00003 -0.00048 -0.00080 -0.00128 -0.02994 D79 -0.00984 -0.00001 -0.00026 -0.00005 -0.00031 -0.01015 D80 3.11287 -0.00001 0.00004 -0.00068 -0.00064 3.11223 D81 -3.13496 0.00003 0.00069 0.00026 0.00095 -3.13400 D82 -0.00225 0.00002 0.00045 0.00065 0.00109 -0.00116 D83 0.00670 0.00001 0.00018 0.00014 0.00032 0.00702 D84 3.13941 -0.00000 -0.00007 0.00052 0.00046 3.13987 D85 0.00641 0.00000 0.00015 -0.00018 -0.00003 0.00638 D86 3.13817 0.00000 0.00030 -0.00028 0.00002 3.13819 D87 -3.11655 0.00000 -0.00015 0.00045 0.00030 -3.11625 D88 0.01521 0.00001 -0.00000 0.00036 0.00035 0.01557 D89 3.13782 0.00001 0.00034 0.00025 0.00060 3.13842 D90 0.00027 0.00001 0.00004 0.00033 0.00037 0.00064 D91 0.00603 0.00001 0.00020 0.00034 0.00053 0.00657 D92 -3.13152 0.00000 -0.00010 0.00041 0.00031 -3.13121 D93 -3.14091 -0.00001 -0.00042 -0.00016 -0.00059 -3.14149 D94 0.00440 -0.00001 -0.00015 -0.00047 -0.00062 0.00378 D95 -0.00336 -0.00001 -0.00012 -0.00024 -0.00036 -0.00372 D96 -3.14123 -0.00000 0.00015 -0.00054 -0.00040 3.14155 D97 -0.00019 0.00000 0.00001 0.00000 0.00001 -0.00018 D98 -3.13286 0.00001 0.00026 -0.00038 -0.00012 -3.13298 D99 3.13767 -0.00000 -0.00026 0.00031 0.00005 3.13772 D100 0.00500 0.00000 -0.00001 -0.00007 -0.00009 0.00492 D101 -3.12715 -0.00003 -0.00112 0.00047 -0.00066 -3.12780 D102 0.01626 -0.00009 -0.00168 -0.00053 -0.00221 0.01405 D103 -0.00034 0.00007 0.00189 -0.00115 0.00074 0.00040 D104 -3.14011 0.00001 0.00133 -0.00215 -0.00081 -3.14093 D105 -0.00973 -0.00014 -0.00077 -0.00173 -0.00250 -0.01224 D106 3.12761 0.00005 0.00094 -0.00010 0.00084 3.12845 D107 -3.13616 -0.00025 -0.00387 -0.00007 -0.00394 -3.14010 D108 0.00118 -0.00006 -0.00216 0.00156 -0.00060 0.00058 D109 3.14094 -0.00003 -0.00062 0.00038 -0.00024 3.14070 D110 -0.00087 -0.00002 -0.00038 0.00016 -0.00022 -0.00108 D111 -0.00248 0.00003 -0.00006 0.00138 0.00132 -0.00116 D112 3.13889 0.00004 0.00018 0.00117 0.00135 3.14024 D113 -3.14057 -0.00003 -0.00075 0.00029 -0.00047 -3.14103 D114 0.00037 0.00002 0.00025 -0.00012 0.00013 0.00051 D115 0.00124 -0.00003 -0.00099 0.00050 -0.00049 0.00075 D116 -3.14100 0.00001 0.00001 0.00010 0.00011 -3.14089 D117 -0.00040 0.00004 0.00076 -0.00013 0.00063 0.00023 D118 3.14121 0.00009 0.00145 -0.00005 0.00140 -3.14057 D119 -3.14134 -0.00000 -0.00025 0.00028 0.00003 -3.14131 D120 0.00028 0.00004 0.00043 0.00036 0.00079 0.00107 D121 3.13659 0.00019 0.00252 0.00067 0.00319 3.13979 D122 -0.00082 0.00000 0.00084 -0.00093 -0.00009 -0.00091 D123 -0.00502 0.00015 0.00185 0.00059 0.00244 -0.00257 D124 3.14075 -0.00004 0.00017 -0.00101 -0.00084 3.13991 Item Value Threshold Converged? Maximum Force 0.001227 0.000002 NO RMS Force 0.000212 0.000001 NO Maximum Displacement 0.077421 0.000006 NO RMS Displacement 0.018957 0.000004 NO Predicted change in Energy=-3.304839D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976036 7.952917 6.688549 2 9 0 -1.999318 10.816969 2.791238 3 9 0 2.388542 9.355416 -0.040644 4 8 0 1.075022 8.421277 4.476525 5 7 0 1.116084 11.198435 5.101186 6 7 0 2.116419 10.921423 5.965180 7 7 0 2.710848 12.609298 4.579840 8 7 0 -0.492056 7.384221 6.487844 9 7 0 3.780777 4.244468 11.980095 10 6 0 3.045477 11.792859 5.612387 11 6 0 1.487891 12.201632 4.285168 12 6 0 -0.111549 10.433912 5.115537 13 6 0 -0.059708 9.193733 4.180384 14 6 0 -1.361254 8.345681 4.375695 15 6 0 -1.384710 7.125072 3.446049 16 6 0 -1.481757 7.890414 5.804375 17 6 0 -2.190057 7.255131 8.043379 18 6 0 -0.866590 7.025057 7.765151 19 6 0 2.995132 4.716011 11.263561 20 6 0 0.125268 6.438120 8.676725 21 6 0 -0.108953 6.369685 10.058458 22 6 0 0.825715 5.803377 10.909805 23 6 0 2.026004 5.297675 10.389043 24 6 0 2.275613 5.367609 9.011368 25 6 0 1.331168 5.933257 8.168860 26 6 0 0.066280 9.646975 2.730061 27 6 0 1.183523 9.288133 1.973947 28 6 0 1.299563 9.717394 0.660623 29 6 0 0.336502 10.503329 0.046842 30 6 0 -0.782803 10.868364 0.788448 31 6 0 -0.896759 10.439514 2.101224 32 1 0 3.997290 11.843637 6.124245 33 1 0 0.844546 12.601773 3.514036 34 1 0 0.890301 7.977590 5.328614 35 1 0 -2.218065 8.984848 4.145416 36 1 0 -2.740438 7.037034 8.947346 37 1 0 -1.022177 6.778053 10.478666 38 1 0 0.636722 5.758032 11.976860 39 1 0 3.203806 4.976589 8.608636 40 1 0 1.519863 5.980533 7.102243 41 1 0 1.955781 8.673905 2.419720 42 1 0 0.460723 10.819871 -0.982603 43 1 0 -1.568848 11.481014 0.360922 44 1 0 -0.937219 11.090255 4.836285 45 1 0 -0.259877 10.107915 6.146315 46 1 0 -0.506267 6.499392 3.620165 47 1 0 -2.281398 6.526756 3.626898 48 1 0 -1.388380 7.438460 2.399289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.934147 0.000000 3 F 8.719388 5.423007 0.000000 4 O 4.639340 4.246304 4.796121 0.000000 5 N 5.458805 3.897063 5.608412 2.846840 0.000000 6 N 5.938719 5.198471 6.212596 3.090523 1.350514 7 N 7.646515 5.347635 5.660433 4.497346 2.192170 8 N 2.556141 5.265026 7.403013 2.752566 4.365451 9 N 9.349202 12.690247 13.136144 9.003910 10.137931 10 C 7.222320 5.861842 6.191078 4.066994 2.082600 11 C 6.614716 4.038532 5.255927 3.807646 1.345559 12 C 4.103046 3.018736 5.830936 2.422186 1.446301 13 C 4.041718 2.885604 4.882330 1.404279 2.499839 14 C 2.847995 3.004146 5.880866 2.439533 3.847304 15 C 3.705597 3.799557 5.600794 2.965183 5.058234 16 C 1.737394 4.232208 7.161682 2.929525 4.264535 17 C 1.714711 6.348863 9.525030 4.974241 5.927623 18 C 2.543572 6.356216 8.772508 4.066244 5.333366 19 C 8.189209 11.573525 12.234259 7.967413 9.139339 20 C 3.983157 7.637221 9.467077 4.740951 6.035461 21 C 4.699263 8.727216 10.823305 6.063728 7.027950 22 C 6.073948 9.951284 11.617735 6.950010 7.932908 23 C 6.764937 10.217263 11.197101 6.754193 7.975485 24 C 6.297550 9.309167 9.892133 5.597420 7.115657 25 C 4.982204 7.991346 8.956851 4.459730 6.097458 26 C 5.272110 2.374726 3.626943 2.360092 3.021812 27 C 6.427457 3.624332 2.348441 2.650681 3.665164 28 C 7.598027 4.078137 1.344871 4.036266 4.684628 29 C 7.847915 3.617476 2.352919 4.949995 5.161135 30 C 6.936950 2.343867 3.610240 4.800173 4.723815 31 C 5.616948 1.354337 4.068915 3.688259 3.691513 32 H 8.005212 6.937023 6.839969 4.792409 3.124785 33 H 6.803399 3.434461 5.055542 4.296051 2.135915 34 H 4.098609 4.780193 5.742130 0.978281 3.236749 35 H 2.847266 2.288738 6.235483 3.357330 4.114610 36 H 2.448778 7.261876 10.604966 6.038385 6.854412 37 H 4.422992 8.738661 11.354809 6.566896 7.282117 38 H 6.770212 10.812825 12.666114 7.971197 8.780812 39 H 7.122901 9.748060 9.728763 5.785494 7.441247 40 H 4.926921 7.372958 7.947658 3.612410 5.603014 41 H 6.562434 4.513707 2.589427 2.251667 3.777380 42 H 8.881290 4.504852 2.597768 5.994390 6.130685 43 H 7.380143 2.555914 4.510028 5.769769 5.455165 44 H 4.174990 2.320551 6.152625 3.361843 2.073145 45 H 3.509352 3.845120 6.771916 2.723032 2.043232 46 H 4.198508 4.643037 5.471591 2.632008 5.187143 47 H 3.448211 4.379935 6.577273 3.946724 5.961627 48 H 4.602507 3.455604 4.888060 3.368856 5.264029 6 7 8 9 10 6 N 0.000000 7 N 2.263059 0.000000 8 N 4.425959 6.418762 0.000000 9 N 9.139531 11.219577 7.634132 0.000000 10 C 1.321746 1.358198 5.719847 9.902858 0.000000 11 C 2.203729 1.322364 5.655035 11.304234 2.086787 12 C 2.433804 3.603499 3.365802 10.029037 3.472811 13 C 3.302413 4.416065 2.964056 10.004001 4.295144 14 C 4.610327 5.899332 2.478121 10.054220 5.729897 15 C 5.745973 6.937998 3.180645 10.383163 6.790273 16 C 4.707414 6.430030 1.304941 8.895320 5.980116 17 C 6.025474 8.042517 2.306417 7.759683 7.342446 18 C 5.226845 7.357175 1.378690 6.862613 6.532274 19 C 8.206834 10.346832 6.487472 1.163191 9.056494 20 C 5.605102 7.845580 2.463209 5.393247 6.825761 21 C 6.513488 8.769225 3.731666 4.831070 7.689525 22 C 7.232540 9.483815 4.877431 3.508291 8.298427 23 C 7.155787 9.363530 5.090546 2.592281 8.126696 24 C 6.336361 8.501173 4.253809 3.512877 7.309556 25 C 5.509504 7.704162 2.873197 4.835091 6.618863 26 C 4.036493 4.380728 4.421846 11.337888 4.667787 27 C 4.412241 4.489269 5.177616 11.502491 4.793618 28 C 5.500478 5.071005 6.527641 12.815607 5.645860 29 C 6.194322 5.533597 7.204294 13.908232 6.322715 30 C 5.933536 5.441608 6.686321 13.782424 6.227424 31 C 4.923578 4.885317 5.361066 12.563838 5.449865 32 H 2.100823 2.150897 6.338203 9.596105 1.081908 33 H 3.232544 2.149204 6.152470 12.253169 3.146667 34 H 3.251881 5.032670 1.899161 8.156792 4.391080 35 H 5.084251 6.133478 3.320855 10.947123 6.143436 36 H 6.897163 8.935422 3.350360 7.715065 8.198575 37 H 6.884029 9.095881 4.071256 5.633978 8.085466 38 H 8.061663 10.293578 5.835059 3.489409 9.095479 39 H 6.596312 8.644794 4.894267 3.497947 7.447424 40 H 5.105016 7.191765 2.528961 5.649699 6.191147 41 H 4.200884 4.552313 4.919839 10.693517 4.594391 42 H 7.143061 6.261460 8.277624 14.909401 7.149934 43 H 6.730679 6.114581 7.448649 14.696642 6.997652 44 H 3.260002 3.960007 4.081728 10.961675 4.117992 45 H 2.518211 4.187597 2.754824 9.205427 3.748264 46 H 5.650834 6.971496 3.001118 9.661877 6.678669 47 H 6.642399 7.926408 3.481667 10.570464 7.749169 48 H 6.093458 6.949536 4.186004 11.345203 6.995991 11 12 13 14 15 11 C 0.000000 12 C 2.524393 0.000000 13 C 3.384302 1.554105 0.000000 14 C 4.795224 2.543587 1.565682 0.000000 15 C 5.892997 3.918743 2.564027 1.534496 0.000000 16 C 5.451000 2.970075 2.521549 1.504299 2.481303 17 C 7.219371 4.795529 4.818640 3.915114 4.669147 18 C 6.667143 4.383016 4.266704 3.671124 4.351217 19 C 10.344287 8.952321 8.919273 8.921620 9.279012 20 C 7.372963 5.357657 5.276808 4.934308 5.487432 21 C 8.360167 6.399251 6.521458 6.145454 6.776585 22 C 9.233741 7.476220 7.587068 7.344436 7.895600 23 C 9.231007 7.665503 7.620821 7.544814 7.948428 24 C 8.346338 6.822278 6.590247 6.601908 6.889080 25 C 7.375646 5.626732 5.336027 5.239946 5.576859 26 C 3.311436 2.518211 1.524709 2.537583 2.996332 27 C 3.731335 3.586030 2.534344 3.623879 3.666297 28 C 4.398207 4.727673 3.809272 4.771090 4.656614 29 C 4.708857 5.088933 4.354101 5.126089 5.092132 30 C 4.377294 4.400344 3.851296 4.423446 4.630051 31 C 3.682557 3.114910 2.564280 3.126197 3.610011 32 H 3.131685 4.459527 5.221094 6.633786 7.642219 33 H 1.081041 2.859816 3.588375 4.870557 5.913413 34 H 4.391858 2.661319 1.923526 2.472457 3.073518 35 H 4.909312 2.734654 2.168724 1.093475 2.154614 36 H 8.141729 5.756092 5.878911 4.951232 5.666570 37 H 8.606688 6.554212 6.813972 6.310205 7.050500 38 H 10.070084 8.336756 8.548338 8.274390 8.872976 39 H 8.592904 7.278441 6.931395 7.078725 7.233447 40 H 6.829276 5.142090 4.621359 4.618314 4.807730 41 H 4.017918 3.826082 2.726234 3.864749 3.822449 42 H 5.541998 6.137082 5.437979 6.176778 6.055587 43 H 5.026197 5.081979 4.700793 5.098217 5.340988 44 H 2.723977 1.091100 2.190212 2.815072 4.225598 45 H 3.301850 1.091228 2.177310 2.730127 4.177803 46 H 6.077370 4.227574 2.787962 2.170394 1.092453 47 H 6.844347 4.710643 3.514971 2.171602 1.093041 48 H 5.875141 4.240405 2.831723 2.174849 1.092673 16 17 18 19 20 16 C 0.000000 17 C 2.432779 0.000000 18 C 2.229779 1.371827 0.000000 19 C 7.740936 6.610816 5.699427 0.000000 20 C 3.597511 2.535619 1.469437 4.230071 0.000000 21 C 4.721698 3.029117 2.502556 3.717829 1.403114 22 C 5.978760 4.406685 3.774288 2.452321 2.424906 23 C 6.328181 5.206625 4.270335 1.429098 2.800973 24 C 5.546818 4.943881 3.764789 2.452480 2.425277 25 C 4.163389 3.763260 2.486997 3.718553 1.402501 26 C 3.864366 6.248465 5.752984 10.281692 6.757443 27 C 4.871294 7.235478 6.546947 10.511097 7.360008 28 C 6.126318 8.529083 7.900329 11.845297 8.740165 29 C 6.578949 8.993269 8.550912 12.898688 9.541773 30 C 5.875052 8.226167 7.965702 12.722115 9.092665 31 C 4.533592 6.864555 6.613584 11.482757 7.764851 32 H 6.763893 7.938559 7.040499 8.844204 7.122312 33 H 5.731862 7.636121 7.218014 11.263454 8.072257 34 H 2.420870 4.168993 3.151301 7.091672 3.763655 35 H 2.119452 4.264600 4.332406 9.801447 5.701736 36 H 3.491534 1.080575 2.215634 6.606720 2.940102 37 H 4.826755 2.742658 2.729173 4.583323 2.163140 38 H 6.865462 5.069936 4.647988 2.675201 3.408077 39 H 6.189408 5.882604 4.634201 2.675831 3.408535 40 H 3.787062 4.034085 2.688055 4.592603 2.152505 41 H 4.887372 7.129265 6.265629 9.744675 6.891997 42 H 7.643168 10.059939 9.627335 13.915778 10.612017 43 H 6.521593 8.790002 8.670140 13.618470 9.871849 44 H 3.387137 5.153952 5.010896 9.869359 6.125375 45 H 2.554843 3.932279 3.534508 8.115043 4.474227 46 H 2.767182 4.792818 4.193693 8.594285 5.096214 47 H 2.690798 4.477072 4.401718 9.457229 5.594699 48 H 3.436218 5.703687 5.406999 10.256814 6.534372 21 22 23 24 25 21 C 0.000000 22 C 1.385317 0.000000 23 C 2.411749 1.402719 0.000000 24 C 2.790468 2.428201 1.401850 0.000000 25 C 2.415574 2.790185 2.411633 1.386273 0.000000 26 C 8.029740 9.069631 9.023133 7.915109 6.706130 27 C 8.691786 9.597975 9.351330 8.129482 7.046556 28 C 10.075235 10.981338 10.709985 9.466163 8.407991 29 C 10.840567 11.846217 11.701042 10.511827 9.372412 30 C 10.325951 11.431679 11.449602 10.355126 9.126590 31 C 8.972274 10.102068 10.181797 9.139927 7.879481 32 H 7.893251 8.333380 8.057549 7.296478 6.798621 33 H 9.087218 10.045693 10.100070 9.197921 8.146981 34 H 5.094634 5.990081 5.837783 4.721629 3.527133 35 H 6.800845 8.071141 8.401800 7.546857 6.172306 36 H 2.933366 4.253304 5.274735 5.286951 4.289795 37 H 1.085042 2.133209 3.389832 3.875273 3.403985 38 H 2.147188 1.084610 2.159443 3.410650 3.874767 39 H 3.875187 3.410906 2.158741 1.084727 2.148346 40 H 3.397600 3.874372 3.394927 2.142800 1.084211 41 H 8.241533 9.033190 8.655286 7.381308 6.399524 42 H 11.917790 12.912313 12.738097 11.528246 10.410858 43 H 11.058896 12.216728 12.317462 11.268711 10.007578 44 H 7.088081 8.242977 8.553818 7.778322 6.545706 45 H 5.413132 6.511406 6.809142 6.091613 4.904069 46 H 6.451845 7.442948 7.326270 6.171294 4.938351 47 H 6.790372 7.950985 8.111163 7.148601 5.833721 48 H 7.838500 8.944530 8.948584 7.837913 6.553590 26 27 28 29 30 26 C 0.000000 27 C 1.395961 0.000000 28 C 2.410087 1.386560 0.000000 29 C 2.829493 2.430613 1.386330 0.000000 30 C 2.445934 2.787288 2.382713 1.391429 0.000000 31 C 1.396781 2.381060 2.724081 2.396975 1.385741 32 H 5.639029 5.627865 6.453666 7.220293 7.229881 33 H 3.154544 3.669740 4.082726 4.084484 3.616877 34 H 3.196612 3.613487 4.998454 5.880745 5.636395 35 H 2.767648 4.046982 5.005409 5.062599 4.108144 36 H 7.303704 8.312233 9.600818 10.035026 9.223830 37 H 8.334046 9.137607 10.508290 11.160047 10.520849 38 H 10.047515 10.621622 12.007210 12.842636 12.381885 39 H 8.137212 8.166398 9.448401 10.586341 10.571727 40 H 5.888266 6.111690 7.450310 8.463729 8.310064 41 H 2.147880 1.082761 2.148002 3.405790 3.869953 42 H 3.913458 3.407323 2.149257 1.084153 2.164564 43 H 3.413234 3.871192 3.380527 2.164457 1.084429 44 H 2.743401 3.992264 4.931947 4.990553 4.056854 45 H 3.462605 4.490446 5.716395 6.141302 5.436770 46 H 3.320748 3.652738 4.730269 5.432348 5.213732 47 H 4.006455 4.728967 5.639348 5.956789 5.399273 48 H 2.665143 3.196387 3.929572 4.231152 3.837417 31 32 33 34 35 31 C 0.000000 32 H 6.489065 0.000000 33 H 3.115051 4.162662 0.000000 34 H 4.435166 5.023219 4.967680 0.000000 35 H 2.835600 7.121733 4.781253 3.475121 0.000000 36 H 7.864185 8.744730 8.563836 5.211731 5.208203 37 H 9.143498 8.355607 9.268572 5.623122 6.812499 38 H 11.036123 9.087414 10.885741 7.013552 8.938324 39 H 9.434225 7.345623 9.469134 5.011673 8.085985 40 H 7.122693 6.439729 7.561223 2.744148 5.633901 41 H 3.369836 5.285685 4.226170 3.175179 4.527218 42 H 3.390785 8.003917 4.852037 6.935024 6.069581 43 H 2.136605 8.020554 4.125858 6.557390 4.579818 44 H 2.811701 5.155173 2.684719 3.642925 2.559415 45 H 4.108325 4.597466 3.790510 2.555353 3.016517 46 H 4.240781 7.423840 6.251000 2.655988 3.063271 47 H 4.422057 8.598134 6.833016 3.880778 2.512984 48 H 3.055628 7.892169 5.734843 3.750200 2.475612 36 37 38 39 40 36 H 0.000000 37 H 2.316124 0.000000 38 H 4.713703 2.457025 0.000000 39 H 6.300333 4.959962 4.306450 0.000000 40 H 4.761383 4.300958 4.958965 2.472405 0.000000 41 H 8.206322 8.798244 10.078747 7.316447 5.419437 42 H 11.097801 12.243202 13.914053 11.561156 9.481862 43 H 9.739008 11.170741 13.135717 11.537356 9.232597 44 H 6.048224 7.102025 9.049734 8.291902 6.105823 45 H 4.840379 5.517096 7.329435 6.662630 4.595275 46 H 5.801676 6.883520 8.467017 6.400658 4.061931 47 H 5.364538 6.971048 8.878525 7.570218 5.179380 48 H 6.698228 8.114591 9.932509 8.105861 5.718497 41 42 43 44 45 41 H 0.000000 42 H 4.291407 0.000000 43 H 4.953940 2.522168 0.000000 44 H 4.477497 5.990561 4.536577 0.000000 45 H 4.566512 7.200529 6.088479 1.771994 0.000000 46 H 3.497321 6.386477 6.047173 4.768720 4.411754 47 H 4.901144 6.870050 5.976538 4.908662 4.822728 48 H 3.565131 5.127409 4.530977 4.413401 4.737058 46 47 48 46 H 0.000000 47 H 1.775355 0.000000 48 H 1.774968 1.770794 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292739 0.0725087 0.0655957 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.3050007142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.002403 0.004604 -0.006820 Rot= 1.000000 -0.000208 0.000078 0.000124 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1363 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2456 1406. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20930839 A.U. after 9 cycles NFock= 9 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 0.000101889 -0.000040904 0.000023515 2 9 -0.000048624 0.000133897 0.000041087 3 9 -0.000103015 0.000037265 0.000053523 4 8 -0.000084587 0.000158357 -0.000183306 5 7 -0.000211537 -0.000290029 -0.000021051 6 7 -0.000001061 0.000225072 -0.000155846 7 7 -0.000149293 -0.000073536 0.000201517 8 7 -0.000091691 -0.000214072 0.000135742 9 7 0.000068531 -0.000069887 -0.000182745 10 6 0.000387286 -0.000026865 0.000037273 11 6 -0.000030980 0.000137362 -0.000087814 12 6 0.000047231 0.000196195 0.000034792 13 6 0.000228892 -0.000202817 0.000143006 14 6 0.000035119 -0.000040310 0.000092088 15 6 -0.000064771 -0.000000840 -0.000004964 16 6 -0.000172546 0.000035829 -0.000027946 17 6 -0.000017306 -0.000023688 0.000129851 18 6 -0.000075092 0.000071841 -0.000027724 19 6 -0.000198501 0.000150344 0.000346212 20 6 -0.000027574 0.000015786 -0.000006309 21 6 0.000031177 -0.000034825 0.000102336 22 6 -0.000127705 0.000051219 0.000019610 23 6 0.000200166 -0.000110164 -0.000207619 24 6 -0.000095298 0.000048892 -0.000064428 25 6 0.000110427 -0.000041920 -0.000041255 26 6 0.000077959 0.000052746 -0.000042910 27 6 -0.000012450 0.000008637 0.000047175 28 6 0.000147302 -0.000053866 -0.000155964 29 6 -0.000033005 0.000034257 0.000041095 30 6 -0.000008577 0.000003602 0.000034854 31 6 0.000082670 -0.000087443 -0.000122339 32 1 0.000021611 0.000003460 0.000020472 33 1 -0.000004123 -0.000036680 -0.000020209 34 1 0.000041998 0.000062689 -0.000141896 35 1 0.000024272 -0.000083715 -0.000001638 36 1 -0.000015455 -0.000004394 0.000014466 37 1 0.000005055 -0.000006425 0.000018763 38 1 -0.000013804 -0.000001915 0.000021511 39 1 0.000024345 -0.000011658 -0.000024592 40 1 0.000008778 -0.000008849 0.000003062 41 1 -0.000018101 0.000003820 0.000027915 42 1 0.000015403 -0.000006290 -0.000004869 43 1 -0.000010014 0.000000643 0.000008314 44 1 -0.000033427 -0.000003935 -0.000046261 45 1 -0.000058200 0.000031879 -0.000011835 46 1 0.000017256 0.000013223 0.000009146 47 1 0.000024825 0.000017562 0.000005089 48 1 0.000004545 -0.000019550 -0.000028892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387286 RMS 0.000098787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478455 RMS 0.000087782 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.94D-05 DEPred=-3.30D-05 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 4.98D-02 DXNew= 1.7838D-01 1.4948D-01 Trust test= 8.89D-01 RLast= 4.98D-02 DXMaxT set to 1.49D-01 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00239 0.00311 0.00610 0.00718 0.00764 Eigenvalues --- 0.01077 0.01168 0.01294 0.01484 0.01635 Eigenvalues --- 0.01704 0.01745 0.01791 0.01958 0.01994 Eigenvalues --- 0.02069 0.02070 0.02131 0.02138 0.02158 Eigenvalues --- 0.02170 0.02173 0.02176 0.02200 0.02204 Eigenvalues --- 0.02210 0.02225 0.02230 0.02243 0.02245 Eigenvalues --- 0.02258 0.02262 0.02265 0.02372 0.02460 Eigenvalues --- 0.02494 0.02526 0.03249 0.04163 0.04495 Eigenvalues --- 0.05018 0.05391 0.05515 0.05575 0.05612 Eigenvalues --- 0.05906 0.06823 0.07317 0.09602 0.12719 Eigenvalues --- 0.15650 0.15852 0.15987 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16039 0.16130 0.16748 Eigenvalues --- 0.18129 0.18736 0.20684 0.21908 0.21976 Eigenvalues --- 0.22359 0.22844 0.23220 0.23530 0.23640 Eigenvalues --- 0.23814 0.24074 0.24545 0.24913 0.24967 Eigenvalues --- 0.24990 0.24999 0.24999 0.25170 0.25372 Eigenvalues --- 0.26073 0.27248 0.28365 0.29046 0.29438 Eigenvalues --- 0.30338 0.31436 0.33304 0.34392 0.34444 Eigenvalues --- 0.34518 0.34579 0.34606 0.34755 0.35326 Eigenvalues --- 0.35414 0.35419 0.35448 0.35484 0.35496 Eigenvalues --- 0.35630 0.35737 0.35817 0.35855 0.35963 Eigenvalues --- 0.37310 0.38541 0.40956 0.41606 0.42345 Eigenvalues --- 0.42880 0.43034 0.44419 0.45362 0.46023 Eigenvalues --- 0.46610 0.46631 0.46875 0.46919 0.47440 Eigenvalues --- 0.47634 0.47995 0.48211 0.49363 0.51968 Eigenvalues --- 0.52205 0.53504 0.54145 0.56365 0.59281 Eigenvalues --- 0.63041 0.64138 1.25945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.38747354D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69467 0.13755 2.80833 -0.85116 -0.57430 RFO-DIIS coefs: -0.44536 -0.76974 Iteration 1 RMS(Cart)= 0.00658471 RMS(Int)= 0.00001544 Iteration 2 RMS(Cart)= 0.00001887 RMS(Int)= 0.00000819 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28320 0.00003 0.00037 -0.00066 -0.00028 3.28292 R2 3.24033 -0.00001 -0.00013 0.00033 0.00020 3.24053 R3 2.55933 0.00010 -0.00011 0.00036 0.00025 2.55958 R4 2.54144 -0.00012 0.00009 -0.00057 -0.00048 2.54096 R5 2.65370 -0.00022 0.00004 -0.00100 -0.00096 2.65274 R6 1.84868 -0.00016 -0.00018 0.00021 0.00004 1.84872 R7 2.55210 0.00009 0.00014 -0.00012 0.00003 2.55213 R8 2.54274 0.00006 -0.00009 0.00020 0.00011 2.54285 R9 2.73311 -0.00002 0.00027 -0.00091 -0.00064 2.73247 R10 2.49774 0.00005 -0.00004 0.00009 0.00006 2.49780 R11 2.56662 -0.00004 0.00012 -0.00024 -0.00012 2.56650 R12 2.49891 0.00009 0.00020 -0.00041 -0.00020 2.49870 R13 2.46598 0.00009 -0.00002 0.00011 0.00010 2.46608 R14 2.60535 0.00005 0.00015 -0.00018 -0.00003 2.60532 R15 2.19811 -0.00004 0.00010 -0.00022 -0.00012 2.19799 R16 2.04451 0.00003 0.00004 0.00001 0.00004 2.04455 R17 2.04287 0.00000 -0.00006 0.00013 0.00007 2.04295 R18 2.93683 0.00010 0.00025 -0.00055 -0.00030 2.93653 R19 2.06188 0.00004 -0.00014 0.00025 0.00011 2.06199 R20 2.06212 -0.00001 -0.00016 0.00031 0.00015 2.06228 R21 2.95871 0.00040 0.00038 -0.00109 -0.00071 2.95800 R22 2.88128 0.00011 0.00006 -0.00014 -0.00008 2.88120 R23 2.89978 0.00001 -0.00006 -0.00005 -0.00011 2.89967 R24 2.84271 0.00031 0.00027 -0.00017 0.00010 2.84281 R25 2.06637 -0.00007 -0.00016 0.00030 0.00014 2.06651 R26 2.06444 0.00001 0.00001 -0.00001 0.00000 2.06444 R27 2.06555 -0.00003 -0.00010 0.00011 0.00001 2.06556 R28 2.06485 0.00002 0.00005 0.00002 0.00007 2.06492 R29 2.59238 -0.00005 -0.00004 -0.00002 -0.00006 2.59232 R30 2.04199 0.00002 0.00004 -0.00004 0.00000 2.04199 R31 2.77683 -0.00001 0.00003 -0.00011 -0.00008 2.77675 R32 2.70060 -0.00002 -0.00023 0.00037 0.00014 2.70074 R33 2.65150 0.00008 0.00022 -0.00032 -0.00010 2.65140 R34 2.65034 0.00008 0.00031 -0.00044 -0.00012 2.65022 R35 2.61787 -0.00009 -0.00007 -0.00006 -0.00013 2.61774 R36 2.05043 0.00000 -0.00005 0.00011 0.00006 2.05050 R37 2.65076 0.00010 0.00026 -0.00031 -0.00005 2.65070 R38 2.04962 0.00002 0.00001 0.00005 0.00005 2.04967 R39 2.64911 0.00005 0.00017 -0.00024 -0.00007 2.64904 R40 2.61968 -0.00008 -0.00011 0.00005 -0.00006 2.61962 R41 2.04984 0.00003 0.00004 0.00001 0.00005 2.04989 R42 2.04886 -0.00000 -0.00001 0.00005 0.00004 2.04890 R43 2.63798 -0.00001 0.00011 -0.00023 -0.00012 2.63786 R44 2.63953 0.00004 -0.00005 0.00007 0.00002 2.63955 R45 2.62022 0.00007 0.00003 0.00010 0.00012 2.62034 R46 2.04612 -0.00000 0.00002 -0.00002 0.00000 2.04613 R47 2.61978 0.00001 0.00011 -0.00010 0.00001 2.61979 R48 2.62942 -0.00001 -0.00009 0.00016 0.00006 2.62948 R49 2.04875 0.00000 0.00004 -0.00006 -0.00002 2.04873 R50 2.61867 -0.00004 0.00005 -0.00017 -0.00012 2.61855 R51 2.04927 0.00000 -0.00002 0.00006 0.00003 2.04931 A1 1.56402 0.00017 0.00014 0.00009 0.00024 1.56426 A2 1.85520 0.00003 -0.00066 -0.00119 -0.00185 1.85335 A3 1.91371 -0.00015 -0.00013 -0.00022 -0.00035 1.91336 A4 2.11057 0.00017 -0.00029 0.00090 0.00060 2.11117 A5 2.25838 -0.00002 0.00041 -0.00061 -0.00021 2.25816 A6 1.78713 0.00024 0.00031 0.00029 0.00061 1.78774 A7 1.78436 0.00019 0.00020 0.00041 0.00061 1.78498 A8 1.96087 0.00008 -0.00007 0.00027 0.00020 1.96107 A9 2.01093 -0.00024 -0.00034 -0.00041 -0.00075 2.01018 A10 2.12122 0.00012 0.00017 0.00020 0.00037 2.12159 A11 2.15102 0.00012 0.00017 0.00020 0.00037 2.15138 A12 1.92864 -0.00003 -0.00004 -0.00007 -0.00012 1.92851 A13 2.14613 -0.00001 -0.00019 0.00016 -0.00004 2.14609 A14 2.20834 0.00004 0.00026 -0.00007 0.00018 2.20852 A15 1.96876 0.00003 -0.00032 -0.00004 -0.00036 1.96840 A16 1.89843 -0.00001 0.00043 -0.00027 0.00016 1.89859 A17 1.85737 0.00003 -0.00001 0.00046 0.00046 1.85783 A18 1.92972 -0.00003 0.00019 -0.00076 -0.00057 1.92915 A19 1.91191 -0.00000 0.00000 0.00026 0.00026 1.91217 A20 1.89505 -0.00001 -0.00031 0.00041 0.00010 1.89516 A21 1.91667 0.00010 0.00021 0.00035 0.00055 1.91722 A22 1.92567 0.00011 -0.00019 -0.00071 -0.00092 1.92476 A23 1.87271 -0.00016 -0.00025 0.00033 0.00008 1.87279 A24 1.90651 -0.00005 0.00015 -0.00015 -0.00001 1.90650 A25 1.91549 -0.00006 -0.00014 0.00015 0.00001 1.91550 A26 1.92662 0.00006 0.00024 0.00005 0.00029 1.92691 A27 1.94764 -0.00015 -0.00028 -0.00032 -0.00062 1.94701 A28 1.92729 0.00048 0.00020 -0.00117 -0.00098 1.92631 A29 1.88441 -0.00012 0.00030 -0.00002 0.00028 1.88469 A30 1.91072 -0.00019 0.00055 -0.00042 0.00009 1.91081 A31 1.90223 0.00010 -0.00028 0.00079 0.00050 1.90273 A32 1.89035 -0.00013 -0.00044 0.00123 0.00080 1.89115 A33 1.92487 -0.00004 0.00012 -0.00080 -0.00068 1.92419 A34 1.92593 -0.00001 -0.00020 0.00058 0.00038 1.92632 A35 1.93081 0.00005 0.00001 0.00010 0.00009 1.93090 A36 1.89629 0.00002 0.00004 0.00009 0.00014 1.89644 A37 1.89615 -0.00001 0.00016 -0.00030 -0.00016 1.89600 A38 1.88887 -0.00001 -0.00009 0.00033 0.00023 1.88910 A39 1.98200 -0.00020 -0.00012 -0.00009 -0.00024 1.98175 A40 2.14282 -0.00013 -0.00051 0.00146 0.00090 2.14372 A41 2.15804 0.00033 0.00077 -0.00135 -0.00063 2.15741 A42 1.92860 -0.00012 -0.00014 -0.00006 -0.00021 1.92838 A43 2.10558 0.00006 0.00013 0.00001 0.00014 2.10572 A44 2.24875 0.00007 0.00002 0.00003 0.00006 2.24881 A45 1.98919 0.00007 0.00023 -0.00021 0.00002 1.98921 A46 2.08912 -0.00005 -0.00007 0.00006 -0.00001 2.08911 A47 2.20479 -0.00002 -0.00016 0.00016 -0.00000 2.20479 A48 2.11497 0.00001 -0.00005 -0.00005 -0.00011 2.11486 A49 2.09384 -0.00004 -0.00012 0.00022 0.00011 2.09394 A50 2.07438 0.00003 0.00017 -0.00017 -0.00000 2.07438 A51 2.10889 -0.00001 -0.00011 0.00016 0.00005 2.10894 A52 2.09845 0.00003 0.00019 -0.00030 -0.00011 2.09834 A53 2.07569 -0.00002 -0.00007 0.00013 0.00006 2.07574 A54 2.09042 -0.00002 -0.00017 0.00025 0.00008 2.09050 A55 2.09917 0.00000 -0.00016 0.00033 0.00017 2.09934 A56 2.09356 0.00002 0.00033 -0.00059 -0.00026 2.09330 A57 2.09420 -0.00010 -0.00018 0.00004 -0.00014 2.09406 A58 2.09548 0.00007 -0.00019 0.00058 0.00039 2.09587 A59 2.09350 0.00003 0.00037 -0.00062 -0.00025 2.09325 A60 2.09015 0.00000 -0.00027 0.00053 0.00026 2.09040 A61 2.09353 0.00001 0.00033 -0.00060 -0.00028 2.09326 A62 2.09950 -0.00001 -0.00006 0.00008 0.00002 2.09952 A63 2.10899 -0.00003 0.00001 -0.00015 -0.00014 2.10885 A64 2.08310 0.00003 0.00012 -0.00009 0.00003 2.08312 A65 2.09106 0.00000 -0.00013 0.00024 0.00012 2.09118 A66 2.10011 -0.00008 0.00015 -0.00012 0.00002 2.10012 A67 2.14116 0.00010 0.00001 -0.00019 -0.00020 2.14096 A68 2.04184 -0.00003 -0.00011 0.00030 0.00018 2.04202 A69 2.09490 0.00002 0.00007 -0.00013 -0.00006 2.09483 A70 2.08708 -0.00005 0.00007 -0.00037 -0.00031 2.08677 A71 2.10121 0.00002 -0.00011 0.00050 0.00038 2.10158 A72 2.06956 0.00003 -0.00002 0.00023 0.00021 2.06976 A73 2.07628 0.00001 0.00009 -0.00016 -0.00008 2.07621 A74 2.13735 -0.00004 -0.00007 -0.00006 -0.00013 2.13722 A75 2.06188 0.00002 0.00004 0.00011 0.00015 2.06203 A76 2.10171 -0.00003 0.00000 -0.00025 -0.00025 2.10147 A77 2.11959 0.00001 -0.00004 0.00014 0.00010 2.11969 A78 2.08275 0.00001 -0.00004 -0.00001 -0.00006 2.08269 A79 2.11902 0.00001 -0.00004 0.00018 0.00014 2.11917 A80 2.08141 -0.00002 0.00008 -0.00017 -0.00009 2.08132 A81 2.08295 0.00005 -0.00006 -0.00003 -0.00010 2.08286 A82 2.05257 -0.00007 -0.00005 0.00023 0.00017 2.05274 A83 2.14766 0.00002 0.00012 -0.00019 -0.00008 2.14758 A84 3.13649 0.00043 0.00153 0.01267 0.01419 3.15069 A85 3.14065 0.00009 0.00062 0.00417 0.00479 3.14544 D1 0.00086 0.00003 0.00023 0.00142 0.00165 0.00251 D2 3.11588 -0.00001 0.00025 0.00246 0.00268 3.11857 D3 0.00692 -0.00002 0.00000 -0.00121 -0.00122 0.00570 D4 -3.11230 0.00000 -0.00012 -0.00050 -0.00062 -3.11292 D5 1.27455 0.00006 -0.00053 0.00013 -0.00040 1.27415 D6 -0.82793 -0.00001 -0.00071 0.00054 -0.00016 -0.82810 D7 -2.92755 -0.00005 -0.00073 0.00070 -0.00004 -2.92759 D8 0.00256 -0.00002 0.00003 -0.00051 -0.00049 0.00207 D9 3.11248 0.00000 -0.00091 0.00148 0.00061 3.11309 D10 -0.00294 -0.00002 -0.00029 -0.00017 -0.00046 -0.00340 D11 -3.13251 -0.00000 0.00050 -0.00164 -0.00115 -3.13366 D12 -3.10938 -0.00005 0.00070 -0.00242 -0.00170 -3.11108 D13 0.04423 -0.00003 0.00149 -0.00389 -0.00238 0.04185 D14 -1.56750 -0.00000 -0.00097 0.00107 0.00010 -1.56740 D15 2.56809 0.00003 -0.00129 0.00226 0.00096 2.56905 D16 0.52945 0.00003 -0.00116 0.00167 0.00051 0.52996 D17 1.53550 0.00002 -0.00207 0.00351 0.00144 1.53694 D18 -0.61210 0.00005 -0.00240 0.00470 0.00230 -0.60980 D19 -2.65074 0.00005 -0.00226 0.00411 0.00186 -2.64889 D20 -0.00145 0.00006 0.00026 0.00105 0.00131 -0.00014 D21 3.13351 -0.00001 -0.00018 -0.00017 -0.00035 3.13316 D22 -0.00023 -0.00007 -0.00042 -0.00115 -0.00158 -0.00181 D23 -3.13506 0.00000 0.00002 0.00009 0.00011 -3.13495 D24 0.00188 0.00005 0.00042 0.00075 0.00117 0.00305 D25 3.13093 0.00003 -0.00041 0.00229 0.00188 3.13280 D26 -0.00845 -0.00003 -0.00039 -0.00121 -0.00159 -0.01005 D27 -3.12321 0.00002 -0.00033 -0.00231 -0.00267 -3.12588 D28 0.01411 0.00001 0.00039 0.00024 0.00063 0.01474 D29 -3.14044 -0.00001 0.00019 0.00120 0.00138 -3.13905 D30 0.92145 -0.00008 0.00022 0.00127 0.00149 0.92294 D31 3.03550 0.00008 0.00018 0.00052 0.00070 3.03620 D32 -1.13320 0.00009 0.00048 0.00057 0.00106 -1.13214 D33 3.05152 -0.00010 0.00069 0.00034 0.00103 3.05255 D34 -1.11762 0.00006 0.00065 -0.00041 0.00024 -1.11738 D35 0.99687 0.00007 0.00095 -0.00035 0.00060 0.99746 D36 -1.14387 -0.00013 0.00043 0.00054 0.00097 -1.14290 D37 0.97018 0.00004 0.00038 -0.00021 0.00017 0.97036 D38 3.08467 0.00004 0.00069 -0.00016 0.00053 3.08520 D39 -1.06123 0.00010 0.00246 0.00119 0.00365 -1.05758 D40 1.06819 0.00010 0.00302 -0.00038 0.00265 1.07084 D41 3.13189 0.00014 0.00279 0.00043 0.00323 3.13511 D42 3.11339 -0.00006 0.00226 0.00130 0.00355 3.11694 D43 -1.04038 -0.00006 0.00282 -0.00027 0.00256 -1.03783 D44 1.02332 -0.00002 0.00259 0.00054 0.00313 1.02645 D45 1.00568 0.00001 0.00219 0.00118 0.00336 1.00904 D46 3.13510 0.00001 0.00275 -0.00039 0.00237 3.13747 D47 -1.08439 0.00005 0.00252 0.00042 0.00294 -1.08145 D48 -0.01433 0.00007 0.00032 -0.00147 -0.00114 -0.01547 D49 3.14143 0.00008 -0.00023 -0.00057 -0.00080 3.14063 D50 2.06751 0.00006 0.00034 -0.00077 -0.00043 2.06707 D51 -1.05992 0.00007 -0.00021 0.00012 -0.00009 -1.06001 D52 -2.11335 0.00000 0.00058 -0.00084 -0.00025 -2.11360 D53 1.04241 0.00002 0.00004 0.00006 0.00009 1.04250 D54 1.00719 0.00018 0.00083 -0.00237 -0.00154 1.00565 D55 3.10240 0.00017 0.00085 -0.00240 -0.00156 3.10085 D56 -1.09099 0.00019 0.00059 -0.00154 -0.00096 -1.09196 D57 -1.13175 -0.00020 0.00043 -0.00039 0.00005 -1.13170 D58 0.96346 -0.00021 0.00045 -0.00041 0.00004 0.96350 D59 3.05325 -0.00019 0.00019 0.00044 0.00063 3.05388 D60 3.08671 0.00001 0.00083 -0.00209 -0.00126 3.08545 D61 -1.10126 0.00000 0.00086 -0.00212 -0.00127 -1.10253 D62 0.98853 0.00002 0.00059 -0.00126 -0.00068 0.98785 D63 2.37960 -0.00002 0.00145 -0.00037 0.00107 2.38068 D64 -0.79125 -0.00007 0.00144 0.00080 0.00223 -0.78902 D65 -1.75256 -0.00001 0.00153 -0.00184 -0.00030 -1.75286 D66 1.35977 -0.00006 0.00152 -0.00067 0.00085 1.36063 D67 0.31954 -0.00007 0.00123 -0.00041 0.00082 0.32036 D68 -2.85131 -0.00013 0.00122 0.00076 0.00197 -2.84933 D69 -0.01319 0.00001 -0.00021 0.00083 0.00062 -0.01257 D70 -3.14081 0.00003 0.00001 -0.00020 -0.00019 -3.14100 D71 3.10369 -0.00001 -0.00009 0.00004 -0.00005 3.10364 D72 -0.02393 0.00001 0.00013 -0.00099 -0.00086 -0.02479 D73 2.86002 0.00002 -0.00028 0.00011 -0.00016 2.85986 D74 -0.28215 0.00001 -0.00025 0.00039 0.00014 -0.28201 D75 -0.29626 0.00000 -0.00050 0.00119 0.00069 -0.29557 D76 2.84475 -0.00001 -0.00048 0.00147 0.00099 2.84574 D77 3.13087 -0.00001 -0.00002 0.00026 0.00023 3.13110 D78 -0.02994 -0.00001 0.00017 -0.00026 -0.00008 -0.03002 D79 -0.01015 -0.00000 -0.00005 -0.00001 -0.00007 -0.01022 D80 3.11223 0.00000 0.00015 -0.00053 -0.00038 3.11185 D81 -3.13400 0.00001 -0.00001 -0.00025 -0.00026 -3.13426 D82 -0.00116 0.00001 -0.00010 -0.00002 -0.00013 -0.00128 D83 0.00702 -0.00000 0.00001 0.00002 0.00003 0.00706 D84 3.13987 -0.00000 -0.00008 0.00025 0.00017 3.14003 D85 0.00638 0.00000 0.00008 -0.00000 0.00008 0.00646 D86 3.13819 0.00000 0.00012 -0.00022 -0.00010 3.13809 D87 -3.11625 -0.00000 -0.00012 0.00051 0.00039 -3.11586 D88 0.01557 -0.00000 -0.00008 0.00030 0.00021 0.01578 D89 3.13842 0.00000 -0.00002 -0.00013 -0.00015 3.13827 D90 0.00064 -0.00000 -0.00007 0.00001 -0.00006 0.00058 D91 0.00657 0.00000 -0.00005 0.00008 0.00003 0.00660 D92 -3.13121 -0.00000 -0.00010 0.00022 0.00012 -3.13109 D93 -3.14149 -0.00000 -0.00002 0.00014 0.00012 -3.14138 D94 0.00378 -0.00000 0.00009 -0.00014 -0.00005 0.00372 D95 -0.00372 0.00000 0.00003 -0.00000 0.00003 -0.00369 D96 3.14155 0.00000 0.00013 -0.00028 -0.00014 3.14141 D97 -0.00018 0.00000 -0.00000 -0.00001 -0.00002 -0.00019 D98 -3.13298 0.00000 0.00010 -0.00024 -0.00015 -3.13313 D99 3.13772 -0.00000 -0.00011 0.00026 0.00015 3.13788 D100 0.00492 0.00000 -0.00001 0.00004 0.00002 0.00494 D101 -3.12780 -0.00000 -0.00016 0.00026 0.00010 -3.12770 D102 0.01405 0.00001 0.00009 -0.00044 -0.00034 0.01371 D103 0.00040 -0.00002 0.00037 -0.00059 -0.00022 0.00018 D104 -3.14093 -0.00001 0.00061 -0.00129 -0.00067 3.14159 D105 -0.01224 0.00005 0.00042 -0.00091 -0.00049 -0.01273 D106 3.12845 -0.00001 0.00003 -0.00009 -0.00007 3.12838 D107 -3.14010 0.00007 -0.00013 -0.00003 -0.00016 -3.14026 D108 0.00058 0.00001 -0.00053 0.00078 0.00026 0.00084 D109 3.14070 0.00001 -0.00011 0.00012 0.00001 3.14071 D110 -0.00108 0.00002 -0.00001 0.00019 0.00018 -0.00090 D111 -0.00116 -0.00000 -0.00039 0.00083 0.00046 -0.00070 D112 3.14024 0.00001 -0.00028 0.00090 0.00063 3.14087 D113 -3.14103 0.00000 -0.00010 0.00012 0.00002 -3.14101 D114 0.00051 -0.00000 0.00004 0.00007 0.00012 0.00063 D115 0.00075 -0.00000 -0.00021 0.00005 -0.00015 0.00060 D116 -3.14089 -0.00001 -0.00006 0.00000 -0.00005 -3.14095 D117 0.00023 -0.00001 0.00006 0.00012 0.00018 0.00041 D118 -3.14057 -0.00002 0.00008 0.00014 0.00021 -3.14036 D119 -3.14131 -0.00000 -0.00010 0.00017 0.00008 -3.14123 D120 0.00107 -0.00001 -0.00008 0.00019 0.00011 0.00118 D121 3.13979 -0.00005 -0.00007 0.00025 0.00017 3.13996 D122 -0.00091 0.00001 0.00032 -0.00056 -0.00024 -0.00115 D123 -0.00257 -0.00005 -0.00009 0.00023 0.00014 -0.00243 D124 3.13991 0.00001 0.00030 -0.00057 -0.00027 3.13964 Item Value Threshold Converged? Maximum Force 0.000478 0.000002 NO RMS Force 0.000088 0.000001 NO Maximum Displacement 0.026587 0.000006 NO RMS Displacement 0.006591 0.000004 NO Predicted change in Energy=-7.975214D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979191 7.948773 6.685122 2 9 0 -1.998392 10.818871 2.794964 3 9 0 2.387836 9.360171 -0.040918 4 8 0 1.071292 8.413386 4.472934 5 7 0 1.117340 11.189309 5.104431 6 7 0 2.118609 10.909121 5.966338 7 7 0 2.711991 12.601547 4.587040 8 7 0 -0.495028 7.382095 6.484673 9 7 0 3.791678 4.254082 11.969736 10 6 0 3.048217 11.780847 5.615599 11 6 0 1.488882 12.195256 4.291585 12 6 0 -0.111011 10.426563 5.117841 13 6 0 -0.061180 9.189143 4.179195 14 6 0 -1.363637 8.342673 4.372256 15 6 0 -1.385907 7.122329 3.442329 16 6 0 -1.485127 7.887129 5.800820 17 6 0 -2.192026 7.254923 8.041420 18 6 0 -0.868612 7.025141 7.762859 19 6 0 2.997403 4.729677 11.265608 20 6 0 0.124331 6.441444 8.675262 21 6 0 -0.109317 6.375857 10.057176 22 6 0 0.826355 5.812883 10.909518 23 6 0 2.027261 5.307740 10.389710 24 6 0 2.276169 5.374949 9.011810 25 6 0 1.330757 5.937229 8.168182 26 6 0 0.065732 9.646354 2.730243 27 6 0 1.182631 9.288261 1.973384 28 6 0 1.299503 9.721296 0.661305 29 6 0 0.337600 10.510502 0.049898 30 6 0 -0.781390 10.874851 0.792381 31 6 0 -0.896099 10.442267 2.103800 32 1 0 4.000521 11.829568 6.126789 33 1 0 0.845340 12.597710 3.521767 34 1 0 0.883928 7.968486 5.323834 35 1 0 -2.219645 8.982657 4.140912 36 1 0 -2.741805 7.038193 8.946085 37 1 0 -1.022913 6.784196 10.476691 38 1 0 0.637936 5.769751 11.976794 39 1 0 3.204946 4.984458 8.609840 40 1 0 1.519122 5.982451 7.101397 41 1 0 1.953980 8.672022 2.417958 42 1 0 0.462570 10.829916 -0.978559 43 1 0 -1.566637 11.489786 0.366630 44 1 0 -0.936102 11.084458 4.840310 45 1 0 -0.259467 10.098050 6.147887 46 1 0 -0.507174 6.497368 3.617564 47 1 0 -2.282430 6.523395 3.621987 48 1 0 -1.388200 7.435876 2.395572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.932826 0.000000 3 F 8.719900 5.423009 0.000000 4 O 4.638541 4.245575 4.796306 0.000000 5 N 5.457218 3.895979 5.606650 2.847219 0.000000 6 N 5.938677 5.197639 6.209577 3.091249 1.350529 7 N 7.644594 5.345763 5.659469 4.499512 2.192037 8 N 2.555851 5.261700 7.403177 2.750275 4.358861 9 N 9.350002 12.680607 13.126261 8.994573 10.118392 10 C 7.222072 5.860856 6.188050 4.068625 2.083145 11 C 6.612513 4.036755 5.255131 3.809174 1.345620 12 C 4.101497 3.018587 5.830456 2.422112 1.445962 13 C 4.041408 2.885290 4.882242 1.403772 2.499126 14 C 2.848601 3.003718 5.880897 2.438035 3.846383 15 C 3.706383 3.802453 5.601971 2.960879 5.056595 16 C 1.737244 4.230098 7.162095 2.928397 4.261711 17 C 1.714817 6.345433 9.525303 4.972462 5.920912 18 C 2.543454 6.352068 8.772443 4.063749 5.324616 19 C 8.189207 11.566679 12.233175 7.963669 9.122586 20 C 3.983032 7.631888 9.466478 4.737599 6.023215 21 C 4.699041 8.720591 10.821895 6.060456 7.014534 22 C 6.073691 9.944099 11.616090 6.946382 7.917680 23 C 6.764878 10.210711 11.195991 6.750344 7.959584 24 C 6.297369 9.303619 9.891731 5.593319 7.100512 25 C 4.982110 7.986560 8.956745 4.455730 6.084115 26 C 5.272041 2.374783 3.626762 2.359732 3.020489 27 C 6.427712 3.624454 2.348425 2.650576 3.663564 28 C 7.598384 4.078392 1.344618 4.036239 4.682906 29 C 7.847915 3.617642 2.352653 4.949692 5.159174 30 C 6.936618 2.344049 3.610074 4.799762 4.722058 31 C 5.616521 1.354469 4.068781 3.687789 3.689959 32 H 8.005541 6.936102 6.836613 4.794362 3.125360 33 H 6.800476 3.432102 5.055064 4.297015 2.135978 34 H 4.095996 4.777828 5.742742 0.978300 3.236714 35 H 2.849357 2.287403 6.233707 3.356274 4.114991 36 H 2.448971 7.258269 10.605235 6.036550 6.847120 37 H 4.422584 8.731500 11.352927 6.563920 7.269586 38 H 6.770047 10.805084 12.664070 7.967717 8.765319 39 H 7.122868 9.743094 9.728831 5.781350 7.426046 40 H 4.926918 7.369480 7.948354 3.608159 5.591124 41 H 6.562618 4.513572 2.589952 2.251434 3.775425 42 H 8.881369 4.505100 2.597301 5.994075 6.128675 43 H 7.379528 2.556041 4.509901 5.769284 5.453510 44 H 4.172538 2.320008 6.152083 3.361432 2.073012 45 H 3.507836 3.845197 6.771557 2.722955 2.043341 46 H 4.198495 4.644975 5.473684 2.625707 5.183061 47 H 3.449635 4.383578 6.578416 3.942541 5.960438 48 H 4.603755 3.460709 4.888543 3.364530 5.263450 6 7 8 9 10 6 N 0.000000 7 N 2.262492 0.000000 8 N 4.420371 6.413163 0.000000 9 N 9.117537 11.195986 7.631921 0.000000 10 C 1.321777 1.358135 5.714796 9.878258 0.000000 11 C 2.203519 1.322257 5.649075 11.283577 2.087169 12 C 2.433930 3.603005 3.359239 10.013939 3.473120 13 C 3.302072 4.416029 2.961228 9.994591 4.295175 14 C 4.610183 5.898719 2.477801 10.050649 5.729869 15 C 5.743870 6.937216 3.180723 10.380312 6.788692 16 C 4.706033 6.427659 1.304994 8.893774 5.978842 17 C 6.020026 8.035454 2.306391 7.761535 7.336808 18 C 5.218839 7.348663 1.378673 6.862571 6.524493 19 C 8.187800 10.327201 6.487660 1.163125 9.035717 20 C 5.592455 7.833033 2.463150 5.393287 6.813212 21 C 6.499931 8.754507 3.731497 4.835036 7.675386 22 C 7.216411 9.466537 4.877267 3.513839 8.281234 23 C 7.137929 9.345558 5.090599 2.592266 8.107749 24 C 6.318764 8.484824 4.253773 3.507483 7.291490 25 C 5.494410 7.690613 2.873209 4.831245 6.604030 26 C 4.034996 4.379902 4.420075 11.328172 4.666535 27 C 4.409866 4.488653 5.176846 11.492482 4.791568 28 C 5.497748 5.069750 6.527160 12.805545 5.643118 29 C 6.191539 5.531353 7.203230 13.898057 6.319672 30 C 5.931356 5.439175 6.684574 13.772464 6.224961 31 C 4.921952 4.883368 5.358877 12.554106 5.448133 32 H 2.101085 2.151066 6.333881 9.569306 1.081930 33 H 3.232409 2.149234 6.146384 12.233773 3.147072 34 H 3.253395 5.034872 1.895500 8.149836 4.393560 35 H 5.085655 6.133224 3.321042 10.944674 6.144504 36 H 6.891052 8.927266 3.350347 7.718817 8.192023 37 H 6.872223 9.081799 4.070915 5.640119 8.072845 38 H 8.045564 10.275389 5.834951 3.499056 9.077860 39 H 6.577983 8.628208 4.894364 3.488066 7.428388 40 H 5.091151 7.180346 2.529061 5.643801 6.177955 41 H 4.197941 4.551995 4.919321 10.683248 4.592064 42 H 7.140051 6.258951 8.276732 14.899090 7.146521 43 H 6.728665 6.111835 7.446605 14.686695 6.995231 44 H 3.260359 3.959077 4.075042 10.946901 4.118352 45 H 2.519135 4.187279 2.746876 9.190084 3.749121 46 H 5.645798 6.968781 3.000534 9.657703 6.674436 47 H 6.640762 7.925875 3.482405 10.570217 7.747973 48 H 6.091922 6.949695 4.185857 11.341056 6.994937 11 12 13 14 15 11 C 0.000000 12 C 2.524010 0.000000 13 C 3.384086 1.553945 0.000000 14 C 4.794347 2.543142 1.565305 0.000000 15 C 5.892388 3.917993 2.563122 1.534438 0.000000 16 C 5.448163 2.967050 2.520423 1.504353 2.481380 17 C 7.212298 4.789285 4.816481 3.915635 4.671086 18 C 6.658649 4.374901 4.263507 3.671121 4.352473 19 C 10.327028 8.939340 8.913978 8.921363 9.281265 20 C 7.361044 5.347131 5.272464 4.934023 5.488898 21 C 8.346358 6.387900 6.516714 6.144917 6.778134 22 C 9.217954 7.463795 7.581827 7.343821 7.897320 23 C 9.214925 7.652918 7.615600 7.544452 7.950380 24 C 8.331682 6.810318 6.585244 6.601593 6.890809 25 C 7.363145 5.615817 5.331458 5.239749 5.578388 26 C 3.310595 2.518052 1.524667 2.537496 2.997503 27 C 3.730745 3.585645 2.534264 3.623838 3.666940 28 C 4.397189 4.727331 3.809225 4.771171 4.658342 29 C 4.706990 5.088452 4.353862 5.126057 5.094976 30 C 4.375160 4.399996 3.851081 4.423397 4.633475 31 C 3.680694 3.114651 2.564113 3.126144 3.612972 32 H 3.132097 4.459942 5.221338 6.634079 7.640551 33 H 1.081080 2.859359 3.587801 4.869112 5.913085 34 H 4.392845 2.659789 1.921829 2.469223 3.067277 35 H 4.908836 2.735981 2.168657 1.093549 2.154985 36 H 8.133780 5.749572 5.876697 4.951861 5.668939 37 H 8.593266 6.543369 6.809343 6.309443 7.051832 38 H 10.053540 8.324186 8.543041 8.273767 8.874824 39 H 8.578334 7.266783 6.926584 7.078607 7.235301 40 H 6.818717 5.132442 4.617304 4.618350 4.809084 41 H 4.017457 3.825175 2.725846 3.864496 3.821744 42 H 5.540025 6.136593 5.437727 6.176781 6.058657 43 H 5.023858 5.081662 4.700533 5.098095 5.344836 44 H 2.723145 1.091157 2.189699 2.814116 4.225535 45 H 3.301644 1.091310 2.177424 2.730093 4.176581 46 H 6.074905 4.224494 2.785677 2.169847 1.092453 47 H 6.844060 4.710346 3.514349 2.171832 1.093047 48 H 5.875727 4.241011 2.831297 2.174894 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433039 0.000000 18 C 2.229957 1.371795 0.000000 19 C 7.741220 6.610782 5.699516 0.000000 20 C 3.597606 2.535550 1.469393 4.230199 0.000000 21 C 4.721585 3.028813 2.502397 3.717785 1.403061 22 C 5.978649 4.406370 3.774115 2.452262 2.424836 23 C 6.328351 5.206570 4.270350 1.429171 2.801028 24 C 5.546968 4.943757 3.764659 2.452786 2.425095 25 C 4.163618 3.763294 2.486978 3.718862 1.402435 26 C 3.863739 6.247000 5.750737 10.277201 6.754119 27 C 4.871281 7.234904 6.545787 10.508069 7.357957 28 C 6.126414 8.528767 7.899496 11.842735 8.738533 29 C 6.578566 8.992343 8.549412 12.895140 9.539372 30 C 5.874197 8.224496 7.963381 12.717347 9.089292 31 C 4.532510 6.862501 6.610783 11.477446 7.760926 32 H 6.763239 7.933526 7.033327 8.821687 7.109953 33 H 5.728415 7.628777 7.209578 11.247417 8.060891 34 H 2.417965 4.166046 3.148037 7.089523 3.760441 35 H 2.120140 4.266121 4.333089 9.801363 5.701957 36 H 3.491793 1.080577 2.215637 6.606659 2.940100 37 H 4.826372 2.742071 2.728873 4.583272 2.163052 38 H 6.865372 5.069674 4.647896 2.674813 3.408090 39 H 6.189740 5.882638 4.634181 2.676021 3.408413 40 H 3.787454 4.034284 2.688123 4.592974 2.152479 41 H 4.887461 7.128875 6.264759 9.742265 6.890351 42 H 7.642873 10.059198 9.626045 13.912509 10.609870 43 H 6.520445 8.787922 8.667439 13.613128 9.868054 44 H 3.383330 5.146824 5.002390 9.855971 6.114651 45 H 2.551640 3.924745 3.524480 8.100475 4.461579 46 H 2.766666 4.794071 4.194360 8.596474 5.097277 47 H 2.691241 4.480479 4.404254 9.461448 5.597750 48 H 3.436385 5.705653 5.407998 10.258390 6.535376 21 22 23 24 25 21 C 0.000000 22 C 1.385247 0.000000 23 C 2.411725 1.402692 0.000000 24 C 2.790189 2.427972 1.401814 0.000000 25 C 2.415472 2.790127 2.411754 1.386243 0.000000 26 C 8.025630 9.065020 9.018791 7.911322 6.702915 27 C 8.689012 9.594774 9.348395 8.127071 7.044635 28 C 10.072693 10.978408 10.707519 9.464435 8.406744 29 C 10.837004 11.842207 11.697666 10.509416 9.370578 30 C 10.321292 11.426497 11.445084 10.351647 9.123799 31 C 8.967213 10.096471 10.176723 9.135732 7.875975 32 H 7.879193 8.315667 8.037443 7.277282 6.783405 33 H 9.073831 10.030608 10.085099 9.184558 8.135527 34 H 5.091909 5.987471 5.835228 4.718680 3.523632 35 H 6.800814 8.070911 8.401708 7.546757 6.172429 36 H 2.933122 4.253025 5.274704 5.286848 4.289873 37 H 1.085076 2.133209 3.389844 3.875022 3.403869 38 H 2.147250 1.084638 2.159285 3.410397 3.874735 39 H 3.874934 3.410646 2.158563 1.084754 2.148353 40 H 3.397530 3.874334 3.395061 2.142861 1.084231 41 H 8.239370 9.030659 8.652895 7.379253 6.397857 42 H 11.914410 12.908499 12.735000 11.526199 10.409371 43 H 11.053630 12.210902 12.312429 11.264880 10.004499 44 H 7.076030 8.229887 8.540950 7.766504 6.535086 45 H 5.399982 6.497291 6.794796 6.077761 4.891097 46 H 6.453035 7.444422 7.328065 6.172901 4.939623 47 H 6.793810 7.954715 8.115006 7.151919 5.836660 48 H 7.839602 8.945705 8.949892 7.838981 6.554517 26 27 28 29 30 26 C 0.000000 27 C 1.395898 0.000000 28 C 2.410044 1.386625 0.000000 29 C 2.829296 2.430586 1.386334 0.000000 30 C 2.445839 2.787367 2.382852 1.391463 0.000000 31 C 1.396792 2.381147 2.724199 2.396911 1.385679 32 H 5.637863 5.625790 6.450722 7.217030 7.227313 33 H 3.153538 3.669293 4.081943 4.082660 3.614421 34 H 3.195528 3.613384 4.998422 5.880027 5.635095 35 H 2.766483 4.045622 5.003764 5.060653 4.106292 36 H 7.302154 8.311592 9.600457 10.034032 9.222042 37 H 8.329739 9.134604 10.505330 11.155911 10.515590 38 H 10.042618 10.618137 12.003861 12.838060 12.376091 39 H 8.133732 8.164253 9.447093 10.584491 10.568834 40 H 5.885874 6.110493 7.449966 8.463030 8.308527 41 H 2.147632 1.082763 2.148289 3.405936 3.870039 42 H 3.913248 3.407221 2.149104 1.084143 2.164644 43 H 3.413142 3.871285 3.380702 2.164587 1.084446 44 H 2.743027 3.991819 4.931554 4.989969 4.056304 45 H 3.462669 4.490199 5.716198 6.141016 5.436660 46 H 3.321396 3.653471 4.732574 5.435727 5.217203 47 H 4.007736 4.729590 5.641139 5.959982 5.403236 48 H 2.666860 3.196678 3.931231 4.234843 3.842524 31 32 33 34 35 31 C 0.000000 32 H 6.487367 0.000000 33 H 3.112744 4.163093 0.000000 34 H 4.433588 5.026514 4.967761 0.000000 35 H 2.834089 7.123136 4.779758 3.472752 0.000000 36 H 7.862010 8.738687 8.555645 5.208846 5.209921 37 H 9.137990 8.343399 9.255176 5.620544 6.812304 38 H 11.030036 9.069229 10.869753 7.011193 8.938097 39 H 9.430525 7.324890 9.456100 5.008931 8.085981 40 H 7.120339 6.426194 7.551780 2.739989 5.634189 41 H 3.369779 5.283355 4.225932 3.175545 4.525948 42 H 3.390751 8.000148 4.850211 6.934369 6.067588 43 H 2.136510 8.017987 4.123108 6.555813 4.577917 44 H 2.811138 5.155624 2.683658 3.640822 2.560119 45 H 4.108336 4.598488 3.790172 2.553714 3.018998 46 H 4.243227 7.419425 6.249211 2.647774 3.063186 47 H 4.425422 8.596800 6.833029 3.874325 2.514198 48 H 3.060341 7.890806 5.735988 3.744457 2.475893 36 37 38 39 40 36 H 0.000000 37 H 2.315569 0.000000 38 H 4.713469 2.457199 0.000000 39 H 6.300376 4.959736 4.306113 0.000000 40 H 4.761613 4.300853 4.958954 2.472527 0.000000 41 H 8.205865 8.795962 10.076036 7.314536 5.418256 42 H 11.097014 12.239169 13.909608 11.559732 9.481557 43 H 9.736772 11.164745 13.129160 11.534202 9.230912 44 H 6.040713 7.090034 9.036211 8.280558 6.096812 45 H 4.832663 5.504818 7.315440 6.649225 4.583744 46 H 5.803378 6.884466 8.468615 6.402464 4.063017 47 H 5.368618 6.974336 8.882529 7.573526 5.181768 48 H 6.700717 8.115577 9.933832 8.107007 5.719244 41 42 43 44 45 41 H 0.000000 42 H 4.291520 0.000000 43 H 4.954037 2.522428 0.000000 44 H 4.476629 5.990018 4.536042 0.000000 45 H 4.565662 7.200222 6.088395 1.772172 0.000000 46 H 3.496491 6.390283 6.051055 4.766601 4.407812 47 H 4.900352 6.873584 5.981199 4.909196 4.821899 48 H 3.563528 5.131240 4.536809 4.415121 4.737202 46 47 48 46 H 0.000000 47 H 1.775453 0.000000 48 H 1.774899 1.770977 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2292895 0.0726318 0.0656507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.0623062487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.004333 -0.000313 -0.000368 Rot= 1.000000 -0.000002 0.000019 -0.000125 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3606 3357. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3043 2476. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20930089 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000060471 0.000082129 0.000079885 2 9 0.000026868 0.000137828 -0.000029479 3 9 0.000055824 -0.000023417 -0.000027197 4 8 0.000161214 0.000108547 -0.000084827 5 7 0.000128685 -0.000001986 0.000016171 6 7 0.000011048 -0.000038951 -0.000035849 7 7 0.000112581 -0.000002567 -0.000080118 8 7 -0.000094682 -0.000162648 0.000181919 9 7 -0.000091316 0.000133034 0.000381466 10 6 -0.000046042 0.000072439 0.000068080 11 6 -0.000071193 0.000127100 -0.000006563 12 6 -0.000067813 0.000149406 0.000039374 13 6 0.000093969 -0.000091965 -0.000065970 14 6 -0.000168467 -0.000110857 0.000077328 15 6 -0.000064270 -0.000025423 -0.000035030 16 6 -0.000228695 -0.000088993 -0.000000457 17 6 -0.000050960 -0.000074229 0.000004361 18 6 -0.000054287 0.000071416 -0.000033818 19 6 0.000246033 -0.000297616 -0.000793801 20 6 -0.000058249 0.000026097 -0.000001555 21 6 -0.000073567 0.000011898 0.000137431 22 6 -0.000105665 0.000065530 0.000018329 23 6 -0.000178623 0.000156425 0.000365760 24 6 0.000146979 -0.000042981 -0.000081683 25 6 0.000106868 -0.000061224 -0.000020018 26 6 -0.000027794 0.000114312 -0.000028394 27 6 0.000006225 0.000029572 0.000029191 28 6 -0.000004285 0.000003180 -0.000024508 29 6 -0.000050750 0.000028546 0.000044658 30 6 -0.000021961 0.000032131 0.000004512 31 6 0.000031390 -0.000145741 -0.000079073 32 1 -0.000003226 -0.000013404 0.000000394 33 1 0.000007344 0.000006513 0.000036823 34 1 0.000259977 -0.000020450 0.000007825 35 1 0.000036829 -0.000159211 0.000073478 36 1 -0.000024580 -0.000008700 -0.000002520 37 1 0.000016231 -0.000029587 0.000013428 38 1 -0.000039345 0.000015630 0.000000882 39 1 0.000009937 -0.000002238 -0.000034696 40 1 0.000024997 -0.000031021 0.000026584 41 1 -0.000010711 -0.000018423 -0.000009078 42 1 0.000000307 0.000003684 -0.000013573 43 1 0.000009279 -0.000000082 -0.000003356 44 1 0.000008737 0.000006884 -0.000000949 45 1 -0.000024260 0.000069637 -0.000086055 46 1 -0.000014432 -0.000023796 -0.000019149 47 1 0.000023645 0.000038202 -0.000001812 48 1 -0.000010265 -0.000014634 -0.000008351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793801 RMS 0.000112349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000832603 RMS 0.000132648 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= 7.51D-06 DEPred=-7.98D-08 R=-9.41D+01 Trust test=-9.41D+01 RLast= 2.04D-02 DXMaxT set to 7.47D-02 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00235 0.00310 0.00575 0.00732 0.00811 Eigenvalues --- 0.01019 0.01168 0.01254 0.01469 0.01593 Eigenvalues --- 0.01704 0.01770 0.01791 0.01986 0.02058 Eigenvalues --- 0.02069 0.02131 0.02137 0.02139 0.02164 Eigenvalues --- 0.02172 0.02174 0.02190 0.02203 0.02209 Eigenvalues --- 0.02226 0.02231 0.02231 0.02246 0.02250 Eigenvalues --- 0.02257 0.02262 0.02323 0.02441 0.02462 Eigenvalues --- 0.02512 0.02866 0.04132 0.04423 0.04960 Eigenvalues --- 0.05230 0.05414 0.05531 0.05611 0.05885 Eigenvalues --- 0.06566 0.06862 0.07762 0.09576 0.12701 Eigenvalues --- 0.15331 0.15784 0.15988 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16011 0.16065 0.16210 0.16804 Eigenvalues --- 0.18232 0.18662 0.20718 0.21305 0.22024 Eigenvalues --- 0.22193 0.22449 0.23003 0.23463 0.23535 Eigenvalues --- 0.23824 0.24233 0.24514 0.24851 0.24989 Eigenvalues --- 0.24999 0.25000 0.25129 0.25299 0.25651 Eigenvalues --- 0.26328 0.27283 0.28762 0.29052 0.29185 Eigenvalues --- 0.30132 0.30936 0.33346 0.34387 0.34466 Eigenvalues --- 0.34540 0.34572 0.34601 0.34758 0.35295 Eigenvalues --- 0.35351 0.35414 0.35449 0.35484 0.35494 Eigenvalues --- 0.35636 0.35760 0.35819 0.35887 0.35972 Eigenvalues --- 0.36063 0.38327 0.40996 0.41598 0.42351 Eigenvalues --- 0.42860 0.43059 0.44380 0.45396 0.46447 Eigenvalues --- 0.46614 0.46704 0.46882 0.46952 0.47437 Eigenvalues --- 0.47623 0.47995 0.48377 0.49622 0.51955 Eigenvalues --- 0.52231 0.53475 0.54188 0.56221 0.59274 Eigenvalues --- 0.63095 0.64258 1.25862 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.52214887D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45079 0.69451 -0.00791 2.93537 -1.02813 RFO-DIIS coefs: -0.70392 -0.45371 -0.88698 Iteration 1 RMS(Cart)= 0.00375923 RMS(Int)= 0.00001294 Iteration 2 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000944 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28292 0.00005 0.00005 -0.00014 -0.00008 3.28284 R2 3.24053 -0.00007 -0.00006 0.00003 -0.00004 3.24050 R3 2.55958 0.00000 -0.00008 0.00003 -0.00005 2.55953 R4 2.54096 0.00007 0.00018 -0.00015 0.00003 2.54099 R5 2.65274 0.00028 0.00045 -0.00052 -0.00007 2.65267 R6 1.84872 -0.00003 -0.00004 0.00020 0.00015 1.84887 R7 2.55213 -0.00002 -0.00000 -0.00002 -0.00002 2.55211 R8 2.54285 0.00010 -0.00007 0.00005 -0.00002 2.54283 R9 2.73247 0.00019 0.00015 -0.00008 0.00008 2.73255 R10 2.49780 0.00002 -0.00001 0.00002 0.00000 2.49780 R11 2.56650 0.00003 0.00001 0.00003 0.00005 2.56655 R12 2.49870 0.00006 0.00009 -0.00005 0.00003 2.49873 R13 2.46608 0.00009 -0.00011 0.00023 0.00012 2.46621 R14 2.60532 0.00004 -0.00008 0.00015 0.00007 2.60538 R15 2.19799 0.00011 0.00002 0.00002 0.00004 2.19802 R16 2.04455 -0.00000 -0.00001 0.00001 0.00000 2.04456 R17 2.04295 -0.00003 0.00000 -0.00003 -0.00003 2.04292 R18 2.93653 0.00027 -0.00009 0.00016 0.00007 2.93660 R19 2.06199 -0.00000 0.00001 -0.00005 -0.00004 2.06195 R20 2.06228 -0.00010 0.00005 -0.00013 -0.00008 2.06220 R21 2.95800 0.00081 -0.00023 0.00042 0.00020 2.95820 R22 2.88120 0.00018 0.00013 -0.00016 -0.00002 2.88118 R23 2.89967 0.00006 0.00008 -0.00010 -0.00002 2.89964 R24 2.84281 0.00034 -0.00043 0.00066 0.00023 2.84305 R25 2.06651 -0.00014 -0.00001 -0.00011 -0.00011 2.06639 R26 2.06444 -0.00000 0.00001 0.00000 0.00001 2.06445 R27 2.06556 -0.00004 0.00003 -0.00009 -0.00006 2.06550 R28 2.06492 0.00000 -0.00007 0.00011 0.00004 2.06497 R29 2.59232 -0.00002 0.00010 -0.00014 -0.00004 2.59227 R30 2.04199 0.00001 -0.00001 0.00003 0.00002 2.04201 R31 2.77675 0.00003 -0.00000 0.00001 0.00001 2.77676 R32 2.70074 -0.00008 0.00002 -0.00013 -0.00011 2.70063 R33 2.65140 0.00011 -0.00004 0.00015 0.00011 2.65151 R34 2.65022 0.00017 -0.00007 0.00023 0.00017 2.65039 R35 2.61774 -0.00004 0.00009 -0.00015 -0.00006 2.61767 R36 2.05050 -0.00002 -0.00001 -0.00001 -0.00002 2.05047 R37 2.65070 0.00017 -0.00007 0.00022 0.00015 2.65086 R38 2.04967 0.00001 -0.00003 0.00003 0.00001 2.04968 R39 2.64904 0.00005 -0.00003 0.00010 0.00007 2.64911 R40 2.61962 -0.00007 0.00006 -0.00013 -0.00006 2.61956 R41 2.04989 0.00002 -0.00004 0.00006 0.00003 2.04991 R42 2.04890 -0.00002 -0.00000 -0.00000 -0.00000 2.04890 R43 2.63786 0.00003 0.00004 -0.00003 0.00001 2.63787 R44 2.63955 0.00005 0.00000 0.00000 0.00001 2.63956 R45 2.62034 0.00004 -0.00006 0.00009 0.00003 2.62037 R46 2.04613 -0.00000 -0.00003 0.00005 0.00003 2.04615 R47 2.61979 0.00002 -0.00005 0.00009 0.00004 2.61983 R48 2.62948 -0.00004 -0.00000 -0.00001 -0.00002 2.62947 R49 2.04873 0.00001 -0.00001 0.00002 0.00002 2.04875 R50 2.61855 -0.00001 0.00003 -0.00003 -0.00000 2.61855 R51 2.04931 -0.00001 -0.00001 -0.00000 -0.00001 2.04930 A1 1.56426 0.00012 -0.00031 0.00047 0.00017 1.56443 A2 1.85335 0.00045 0.00130 -0.00212 -0.00083 1.85252 A3 1.91336 -0.00002 0.00012 -0.00008 0.00004 1.91340 A4 2.11117 0.00001 -0.00007 0.00014 0.00006 2.11123 A5 2.25816 0.00001 -0.00004 -0.00004 -0.00009 2.25807 A6 1.78774 0.00002 -0.00019 0.00018 -0.00000 1.78774 A7 1.78498 -0.00004 -0.00017 0.00017 -0.00000 1.78497 A8 1.96107 0.00005 -0.00027 0.00031 0.00005 1.96112 A9 2.01018 0.00003 0.00021 -0.00023 -0.00001 2.01017 A10 2.12159 -0.00003 -0.00009 0.00006 -0.00003 2.12156 A11 2.15138 -0.00001 -0.00011 0.00015 0.00004 2.15142 A12 1.92851 0.00001 0.00004 -0.00005 -0.00002 1.92849 A13 2.14609 -0.00000 0.00007 -0.00014 -0.00008 2.14601 A14 2.20852 -0.00000 -0.00006 0.00018 0.00010 2.20862 A15 1.96840 0.00015 0.00015 -0.00025 -0.00010 1.96830 A16 1.89859 -0.00007 -0.00022 0.00033 0.00011 1.89870 A17 1.85783 -0.00003 -0.00003 0.00020 0.00017 1.85800 A18 1.92915 -0.00002 0.00010 -0.00011 -0.00002 1.92913 A19 1.91217 -0.00003 -0.00005 0.00005 0.00000 1.91217 A20 1.89516 0.00000 0.00004 -0.00020 -0.00016 1.89499 A21 1.91722 -0.00003 -0.00031 0.00053 0.00020 1.91742 A22 1.92476 0.00028 -0.00026 0.00018 -0.00009 1.92467 A23 1.87279 -0.00015 0.00051 -0.00071 -0.00019 1.87260 A24 1.90650 0.00004 -0.00040 0.00056 0.00015 1.90665 A25 1.91550 -0.00004 0.00009 -0.00036 -0.00027 1.91523 A26 1.92691 -0.00010 0.00041 -0.00022 0.00020 1.92711 A27 1.94701 -0.00016 0.00048 -0.00074 -0.00029 1.94673 A28 1.92631 0.00073 -0.00090 0.00095 0.00004 1.92636 A29 1.88469 -0.00019 0.00027 -0.00005 0.00023 1.88492 A30 1.91081 -0.00031 -0.00017 0.00048 0.00028 1.91109 A31 1.90273 0.00013 0.00029 -0.00042 -0.00013 1.90260 A32 1.89115 -0.00020 0.00010 -0.00024 -0.00013 1.89101 A33 1.92419 0.00005 0.00027 -0.00031 -0.00004 1.92415 A34 1.92632 -0.00004 -0.00013 0.00010 -0.00003 1.92629 A35 1.93090 0.00002 0.00003 -0.00000 0.00001 1.93091 A36 1.89644 -0.00001 -0.00012 0.00015 0.00005 1.89648 A37 1.89600 -0.00002 0.00005 0.00002 0.00005 1.89604 A38 1.88910 -0.00000 -0.00007 0.00005 -0.00003 1.88908 A39 1.98175 -0.00015 0.00043 -0.00055 -0.00016 1.98159 A40 2.14372 -0.00029 -0.00000 0.00021 0.00015 2.14387 A41 2.15741 0.00044 -0.00023 0.00030 0.00002 2.15743 A42 1.92838 -0.00006 0.00019 -0.00028 -0.00010 1.92828 A43 2.10572 0.00001 -0.00013 0.00015 0.00002 2.10574 A44 2.24881 0.00005 -0.00004 0.00013 0.00009 2.24890 A45 1.98921 0.00004 0.00001 0.00004 0.00004 1.98925 A46 2.08911 -0.00003 -0.00007 0.00009 0.00002 2.08913 A47 2.20479 -0.00001 0.00006 -0.00012 -0.00006 2.20473 A48 2.11486 0.00002 0.00010 -0.00020 -0.00010 2.11476 A49 2.09394 -0.00005 -0.00006 0.00007 0.00001 2.09395 A50 2.07438 0.00003 -0.00004 0.00014 0.00010 2.07448 A51 2.10894 -0.00005 0.00001 -0.00008 -0.00008 2.10886 A52 2.09834 0.00005 -0.00001 0.00011 0.00010 2.09844 A53 2.07574 0.00000 0.00002 -0.00003 -0.00002 2.07573 A54 2.09050 -0.00001 0.00002 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A73 2.07621 0.00002 -0.00000 0.00004 0.00003 2.07624 A74 2.13722 -0.00002 0.00009 -0.00012 -0.00003 2.13718 A75 2.06203 0.00001 -0.00009 0.00013 0.00004 2.06207 A76 2.10147 -0.00000 0.00011 -0.00012 -0.00000 2.10147 A77 2.11969 -0.00000 -0.00002 -0.00002 -0.00004 2.11965 A78 2.08269 0.00001 0.00004 -0.00008 -0.00004 2.08265 A79 2.11917 -0.00001 -0.00005 0.00003 -0.00003 2.11914 A80 2.08132 0.00000 0.00001 0.00005 0.00006 2.08139 A81 2.08286 0.00009 0.00004 -0.00010 -0.00006 2.08280 A82 2.05274 -0.00013 -0.00005 0.00008 0.00002 2.05277 A83 2.14758 0.00004 0.00002 0.00002 0.00004 2.14762 A84 3.15069 -0.00083 -0.00806 -0.00238 -0.01043 3.14025 A85 3.14544 -0.00022 -0.00377 0.00128 -0.00250 3.14294 D1 0.00251 -0.00004 -0.00196 0.00151 -0.00045 0.00205 D2 3.11857 -0.00011 -0.00033 0.00023 -0.00012 3.11845 D3 0.00570 0.00003 0.00139 -0.00067 0.00072 0.00642 D4 -3.11292 0.00003 0.00067 -0.00049 0.00018 -3.11274 D5 1.27415 0.00007 0.00091 -0.00008 0.00083 1.27498 D6 -0.82810 -0.00014 0.00180 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0.00299 D25 3.13280 -0.00003 -0.00074 0.00072 -0.00002 3.13278 D26 -0.01005 0.00004 0.00197 -0.00192 0.00006 -0.00999 D27 -3.12588 0.00012 0.00038 -0.00063 -0.00029 -3.12616 D28 0.01474 -0.00001 -0.00088 0.00141 0.00052 0.01526 D29 -3.13905 -0.00005 -0.00109 0.00147 0.00038 -3.13868 D30 0.92294 -0.00017 0.00074 -0.00049 0.00024 0.92319 D31 3.03620 0.00018 -0.00007 0.00042 0.00035 3.03655 D32 -1.13214 0.00006 0.00024 0.00028 0.00052 -1.13162 D33 3.05255 -0.00018 0.00064 -0.00033 0.00030 3.05285 D34 -1.11738 0.00017 -0.00017 0.00058 0.00041 -1.11697 D35 0.99746 0.00005 0.00014 0.00044 0.00058 0.99804 D36 -1.14290 -0.00020 0.00071 -0.00062 0.00009 -1.14281 D37 0.97036 0.00014 -0.00009 0.00029 0.00020 0.97056 D38 3.08520 0.00002 0.00022 0.00015 0.00037 3.08557 D39 -1.05758 0.00004 0.00074 0.00022 0.00096 -1.05663 D40 1.07084 0.00004 0.00014 0.00099 0.00114 1.07198 D41 3.13511 0.00011 -0.00007 0.00122 0.00114 3.13626 D42 3.11694 -0.00011 0.00158 -0.00091 0.00067 3.11760 D43 -1.03783 -0.00011 0.00098 -0.00014 0.00085 -1.03697 D44 1.02645 -0.00005 0.00077 0.00009 0.00085 1.02730 D45 1.00904 -0.00002 0.00147 -0.00068 0.00078 1.00982 D46 3.13747 -0.00002 0.00087 0.00009 0.00097 3.13843 D47 -1.08145 0.00004 0.00066 0.00032 0.00097 -1.08048 D48 -0.01547 0.00016 0.00237 0.00057 0.00295 -0.01252 D49 3.14063 0.00017 0.00300 0.00022 0.00322 -3.13934 D50 2.06707 0.00001 0.00233 0.00059 0.00293 2.07000 D51 -1.06001 0.00002 0.00297 0.00023 0.00320 -1.05681 D52 -2.11360 -0.00003 0.00215 0.00091 0.00307 -2.11053 D53 1.04250 -0.00002 0.00279 0.00056 0.00334 1.04584 D54 1.00565 0.00029 -0.00065 0.00087 0.00023 1.00587 D55 3.10085 0.00029 -0.00068 0.00092 0.00024 3.10108 D56 -1.09196 0.00027 -0.00086 0.00105 0.00019 -1.09177 D57 -1.13170 -0.00031 0.00033 -0.00017 0.00017 -1.13153 D58 0.96350 -0.00031 0.00030 -0.00012 0.00018 0.96368 D59 3.05388 -0.00033 0.00013 0.00001 0.00013 3.05402 D60 3.08545 0.00004 0.00017 0.00008 0.00025 3.08570 D61 -1.10253 0.00004 0.00013 0.00013 0.00026 -1.10227 D62 0.98785 0.00002 -0.00004 0.00026 0.00021 0.98806 D63 2.38068 -0.00005 0.00018 0.00077 0.00094 2.38162 D64 -0.78902 -0.00014 0.00197 -0.00065 0.00131 -0.78771 D65 -1.75286 0.00002 -0.00000 0.00079 0.00080 -1.75207 D66 1.36063 -0.00007 0.00179 -0.00063 0.00116 1.36179 D67 0.32036 -0.00012 0.00029 0.00042 0.00071 0.32108 D68 -2.84933 -0.00021 0.00208 -0.00100 0.00108 -2.84825 D69 -0.01257 -0.00002 -0.00060 -0.00025 -0.00085 -0.01342 D70 -3.14100 0.00002 -0.00038 -0.00031 -0.00070 3.14149 D71 3.10364 -0.00002 0.00018 -0.00044 -0.00026 3.10339 D72 -0.02479 0.00002 0.00040 -0.00051 -0.00010 -0.02489 D73 2.85986 0.00003 0.00027 -0.00018 0.00008 2.85995 D74 -0.28201 0.00001 0.00018 0.00005 0.00022 -0.28179 D75 -0.29557 -0.00001 0.00003 -0.00011 -0.00008 -0.29565 D76 2.84574 -0.00003 -0.00006 0.00012 0.00006 2.84580 D77 3.13110 -0.00001 -0.00008 0.00027 0.00018 3.13128 D78 -0.03002 -0.00000 -0.00000 0.00024 0.00023 -0.02979 D79 -0.01022 0.00000 0.00001 0.00004 0.00004 -0.01017 D80 3.11185 0.00001 0.00008 0.00001 0.00009 3.11195 D81 -3.13426 0.00001 0.00011 -0.00031 -0.00020 -3.13447 D82 -0.00128 0.00001 0.00015 -0.00039 -0.00024 -0.00153 D83 0.00706 -0.00000 0.00002 -0.00009 -0.00007 0.00699 D84 3.14003 -0.00001 0.00006 -0.00017 -0.00011 3.13993 D85 0.00646 -0.00000 -0.00006 0.00005 -0.00001 0.00644 D86 3.13809 0.00001 0.00003 0.00002 0.00004 3.13814 D87 -3.11586 -0.00002 -0.00015 0.00008 -0.00006 -3.11593 D88 0.01578 -0.00000 -0.00006 0.00005 -0.00001 0.01577 D89 3.13827 0.00002 0.00012 -0.00005 0.00007 3.13834 D90 0.00058 0.00001 0.00010 -0.00009 0.00000 0.00058 D91 0.00660 0.00001 0.00004 -0.00003 0.00001 0.00661 D92 -3.13109 -0.00001 0.00001 -0.00006 -0.00005 -3.13115 D93 -3.14138 -0.00002 -0.00009 0.00001 -0.00009 -3.14147 D94 0.00372 -0.00001 -0.00006 0.00004 -0.00001 0.00371 D95 -0.00369 -0.00001 -0.00007 0.00005 -0.00002 -0.00371 D96 3.14141 0.00000 -0.00003 0.00008 0.00006 3.14147 D97 -0.00019 0.00000 0.00001 0.00004 0.00006 -0.00014 D98 -3.13313 0.00001 -0.00002 0.00012 0.00010 -3.13304 D99 3.13788 -0.00001 -0.00004 0.00001 -0.00002 3.13786 D100 0.00494 0.00000 -0.00007 0.00009 0.00002 0.00496 D101 -3.12770 -0.00001 0.00018 -0.00009 0.00008 -3.12762 D102 0.01371 0.00001 0.00042 -0.00007 0.00036 0.01407 D103 0.00018 -0.00001 -0.00041 0.00025 -0.00017 0.00001 D104 3.14159 0.00001 -0.00017 0.00027 0.00011 -3.14149 D105 -0.01273 0.00007 0.00014 0.00041 0.00054 -0.01218 D106 3.12838 -0.00001 -0.00015 -0.00003 -0.00019 3.12818 D107 -3.14026 0.00008 0.00073 0.00007 0.00080 -3.13946 D108 0.00084 -0.00000 0.00044 -0.00038 0.00007 0.00091 D109 3.14071 0.00001 0.00017 -0.00010 0.00006 3.14077 D110 -0.00090 0.00001 0.00007 0.00008 0.00016 -0.00075 D111 -0.00070 -0.00001 -0.00010 -0.00012 -0.00021 -0.00092 D112 3.14087 -0.00001 -0.00020 0.00007 -0.00012 3.14075 D113 -3.14101 0.00000 0.00018 -0.00011 0.00006 -3.14095 D114 0.00063 -0.00001 -0.00010 0.00011 0.00002 0.00065 D115 0.00060 -0.00000 0.00027 -0.00030 -0.00003 0.00057 D116 -3.14095 -0.00001 -0.00000 -0.00008 -0.00007 -3.14102 D117 0.00041 -0.00001 -0.00026 0.00018 -0.00008 0.00033 D118 -3.14036 -0.00002 -0.00035 0.00015 -0.00021 -3.14057 D119 -3.14123 -0.00000 0.00001 -0.00005 -0.00003 -3.14126 D120 0.00118 -0.00001 -0.00009 -0.00008 -0.00016 0.00102 D121 3.13996 -0.00006 -0.00039 -0.00027 -0.00067 3.13929 D122 -0.00115 0.00001 -0.00010 0.00016 0.00006 -0.00109 D123 -0.00243 -0.00005 -0.00030 -0.00025 -0.00054 -0.00298 D124 3.13964 0.00002 -0.00001 0.00019 0.00018 3.13982 Item Value Threshold Converged? Maximum Force 0.000833 0.000002 NO RMS Force 0.000133 0.000001 NO Maximum Displacement 0.020975 0.000006 NO RMS Displacement 0.003760 0.000004 NO Predicted change in Energy=-4.829865D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979821 7.945292 6.683765 2 9 0 -1.994340 10.826585 2.799475 3 9 0 2.383073 9.357042 -0.044406 4 8 0 1.071071 8.411132 4.470588 5 7 0 1.118301 11.186741 5.104597 6 7 0 2.120394 10.905464 5.965171 7 7 0 2.712397 12.599682 4.587457 8 7 0 -0.495172 7.381022 6.484016 9 7 0 3.787403 4.264076 11.980835 10 6 0 3.049618 11.777715 5.614711 11 6 0 1.488997 12.193726 4.292668 12 6 0 -0.110216 10.424194 5.118360 13 6 0 -0.061271 9.187625 4.178483 14 6 0 -1.363915 8.341183 4.371256 15 6 0 -1.386029 7.121408 3.440601 16 6 0 -1.485561 7.885134 5.799775 17 6 0 -2.192670 7.251518 8.040085 18 6 0 -0.868823 7.023664 7.762108 19 6 0 2.998883 4.734195 11.266602 20 6 0 0.124501 6.441359 8.674989 21 6 0 -0.109837 6.375549 10.056835 22 6 0 0.826264 5.814102 10.909660 23 6 0 2.028248 5.310772 10.390366 24 6 0 2.277886 5.378191 9.012570 25 6 0 1.332007 5.938912 8.168483 26 6 0 0.065283 9.646565 2.730060 27 6 0 1.180100 9.286015 1.971291 28 6 0 1.296790 9.720684 0.659719 29 6 0 0.336760 10.514100 0.050772 30 6 0 -0.780065 10.881066 0.795204 31 6 0 -0.894615 10.446725 2.106056 32 1 0 4.002390 11.825805 6.125092 33 1 0 0.844640 12.597043 3.524007 34 1 0 0.883082 7.965125 5.320863 35 1 0 -2.219955 8.981109 4.140154 36 1 0 -2.742645 7.033918 8.944434 37 1 0 -1.024281 6.782443 10.475875 38 1 0 0.637270 5.770759 11.976830 39 1 0 3.207438 4.989067 8.611026 40 1 0 1.520907 5.984205 7.101797 41 1 0 1.949853 8.666378 2.413938 42 1 0 0.461523 10.834754 -0.977332 43 1 0 -1.563646 11.499470 0.371422 44 1 0 -0.935481 11.082388 4.842136 45 1 0 -0.258035 10.094747 6.148155 46 1 0 -0.507365 6.496307 3.615724 47 1 0 -2.282630 6.522475 3.619679 48 1 0 -1.388066 7.435579 2.394006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.935659 0.000000 3 F 8.719057 5.423003 0.000000 4 O 4.639492 4.245442 4.795963 0.000000 5 N 5.458514 3.889966 5.608893 2.847491 0.000000 6 N 5.940639 5.192195 6.211411 3.091368 1.350517 7 N 7.645861 5.337988 5.663684 4.500173 2.192025 8 N 2.555735 5.262628 7.403326 2.751024 4.357705 9 N 9.349098 12.680396 13.134567 8.998907 10.115831 10 C 7.223882 5.854204 6.191086 4.069097 2.083134 11 C 6.613385 4.028938 5.258932 3.809768 1.345608 12 C 4.102448 3.014809 5.831763 2.422285 1.446002 13 C 4.042000 2.885240 4.882244 1.403733 2.499108 14 C 2.848786 3.007516 5.879622 2.438015 3.846607 15 C 3.706356 3.809124 5.599059 2.960000 5.056430 16 C 1.737202 4.232351 7.161515 2.929126 4.261922 17 C 1.714798 6.347002 9.525211 4.973733 5.921621 18 C 2.543332 6.352694 8.772750 4.064770 5.323743 19 C 8.188922 11.564676 12.234739 7.963801 9.118237 20 C 3.982914 7.631603 9.467323 4.738458 6.021128 21 C 4.698777 8.719653 10.823076 6.061707 7.012885 22 C 6.073421 9.942630 11.617557 6.947383 7.915130 23 C 6.764639 10.209164 11.197440 6.750717 7.955776 24 C 6.297367 9.302659 9.892984 5.593276 7.096207 25 C 4.982149 7.986249 8.957672 4.455826 6.080524 26 C 5.272454 2.374724 3.626794 2.359522 3.019838 27 C 6.427278 3.624406 2.348451 2.650244 3.665268 28 C 7.598062 4.078371 1.344633 4.035914 4.683815 29 C 7.848253 3.617602 2.352709 4.949390 5.157945 30 C 6.937784 2.344042 3.610130 4.799555 4.718909 31 C 5.617889 1.354444 4.068800 3.687625 3.686558 32 H 8.007607 6.929570 6.839567 4.794789 3.125345 33 H 6.800688 3.423343 5.059442 4.297574 2.135909 34 H 4.096330 4.777543 5.742257 0.978381 3.237424 35 H 2.849609 2.292183 6.232153 3.356324 4.115692 36 H 2.448975 7.259807 10.605146 6.037917 6.848153 37 H 4.422268 8.730591 11.354071 6.565561 7.269053 38 H 6.769674 10.803268 12.665676 7.968903 8.763095 39 H 7.122906 9.742138 9.730123 5.780815 7.420964 40 H 4.927187 7.369911 7.949062 3.607712 5.587243 41 H 6.561484 4.513512 2.590010 2.251048 3.779333 42 H 8.881681 4.505065 2.597371 5.993774 6.127407 43 H 7.381288 2.556113 4.509934 5.769119 5.449182 44 H 4.172804 2.314969 6.153691 3.361534 2.073113 45 H 3.509295 3.842395 6.772553 2.723108 2.043469 46 H 4.198270 4.650663 5.471288 2.624654 5.182636 47 H 3.449509 4.391038 6.574882 3.941875 5.960428 48 H 4.603860 3.468558 4.884604 3.363220 5.263117 6 7 8 9 10 6 N 0.000000 7 N 2.262507 0.000000 8 N 4.419511 6.412476 0.000000 9 N 9.114558 11.193748 7.633533 0.000000 10 C 1.321779 1.358160 5.714205 9.875557 0.000000 11 C 2.203530 1.322273 5.648101 11.281397 2.087198 12 C 2.433995 3.603019 3.357693 10.011595 3.473173 13 C 3.301952 4.416177 2.961008 9.996515 4.295223 14 C 4.610479 5.898972 2.477979 10.053088 5.730201 15 C 5.743478 6.937136 3.181729 10.385776 6.788439 16 C 4.706661 6.428026 1.305061 8.895038 5.979488 17 C 6.021554 8.036366 2.306430 7.759871 7.338288 18 C 5.218503 7.348164 1.378709 6.862465 6.524300 19 C 8.182999 10.322739 6.487468 1.163144 9.030926 20 C 5.590611 7.831351 2.463194 5.393146 6.811630 21 C 6.498906 8.753224 3.731554 4.832036 7.674505 22 C 7.214202 9.464240 4.877269 3.509750 8.279159 23 C 7.133822 9.341842 5.090496 2.592256 8.103791 24 C 6.313652 8.480587 4.253795 3.511480 7.286627 25 C 5.490244 7.687332 2.873273 4.834053 6.600269 26 C 4.034136 4.379273 4.420292 11.331469 4.665755 27 C 4.411105 4.491396 5.176893 11.498212 4.793555 28 C 5.498168 5.071459 6.527448 12.811924 5.644088 29 C 6.189881 5.529449 7.203812 13.903098 6.317731 30 C 5.928053 5.434345 6.685361 13.775509 6.220779 31 C 4.918688 4.878843 5.359536 12.556182 5.444187 32 H 2.101073 2.151114 6.333481 9.566383 1.081932 33 H 3.232378 2.149290 6.145211 12.231767 3.147104 34 H 3.254485 5.036208 1.895702 8.154021 4.395005 35 H 5.086498 6.133697 3.320970 10.946005 6.145219 36 H 6.893042 8.928519 3.350414 7.715782 8.193960 37 H 6.872753 9.081657 4.071019 5.635546 8.073433 38 H 8.043935 10.273421 5.834928 3.491912 9.076316 39 H 6.571603 8.622971 4.894379 3.495366 7.422167 40 H 5.086265 7.176774 2.529294 5.648084 6.173584 41 H 4.201648 4.558128 4.918924 10.690293 4.597265 42 H 7.138292 6.256858 8.277394 14.904677 7.144399 43 H 6.724212 6.104912 7.447621 14.688878 6.989399 44 H 3.260503 3.959047 4.073052 10.943310 4.118417 45 H 2.519459 4.187355 2.744693 9.185992 3.749335 46 H 5.644970 6.968667 3.001661 9.664521 6.673931 47 H 6.640674 7.925864 3.483753 10.576134 7.747940 48 H 6.091192 6.949315 4.186695 11.346859 6.994292 11 12 13 14 15 11 C 0.000000 12 C 2.523983 0.000000 13 C 3.384229 1.553984 0.000000 14 C 4.794514 2.543395 1.565410 0.000000 15 C 5.892385 3.918031 2.562949 1.534425 0.000000 16 C 5.448241 2.966939 2.520649 1.504475 2.481711 17 C 7.212712 4.789464 4.816985 3.915931 4.671493 18 C 6.657767 4.373613 4.263477 3.671355 4.353445 19 C 10.322795 8.935517 8.912856 8.921332 9.282916 20 C 7.359097 5.344873 5.272101 4.934251 5.490263 21 C 8.344643 6.385927 6.516529 6.145099 6.779345 22 C 9.215388 7.461172 7.581366 7.343960 7.898742 23 C 9.211284 7.649454 7.614694 7.544524 7.952039 24 C 8.327745 6.806618 6.584211 6.601805 6.892744 25 C 7.359978 5.612576 5.330615 5.240023 5.580223 26 C 3.310096 2.517834 1.524655 2.537746 2.997931 27 C 3.733496 3.586699 2.534241 3.622782 3.664617 28 C 4.399000 4.728010 3.809223 4.770522 4.656937 29 C 4.705579 5.088057 4.353844 5.126445 5.096008 30 C 4.370809 4.398535 3.851102 4.424933 4.636846 31 C 3.676261 3.112839 2.564128 3.128047 3.616660 32 H 3.132137 4.459994 5.221361 6.634437 7.640216 33 H 1.081065 2.859193 3.587916 4.869075 5.913156 34 H 4.393789 2.659825 1.921286 2.468232 3.065307 35 H 4.909225 2.736856 2.168879 1.093489 2.154830 36 H 8.134453 5.749999 5.877288 4.952151 5.669236 37 H 8.592473 6.542234 6.809511 6.309627 7.052719 38 H 10.051183 8.321766 8.542666 8.273849 8.876103 39 H 8.573702 7.262654 6.925301 7.078814 7.237411 40 H 6.815451 5.129141 4.616379 4.618809 4.811223 41 H 4.022959 3.827231 2.725791 3.862370 3.816946 42 H 5.538539 6.136197 5.437718 6.177177 6.059746 43 H 5.017648 5.079577 4.700582 5.100328 5.349658 44 H 2.723064 1.091138 2.189705 2.814159 4.225714 45 H 3.301615 1.091267 2.177429 2.730445 4.176597 46 H 6.074891 4.224209 2.785479 2.169810 1.092461 47 H 6.844061 4.710503 3.514218 2.171775 1.093016 48 H 5.875574 4.241088 2.830973 2.174907 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.433200 0.000000 18 C 2.230077 1.371772 0.000000 19 C 7.741114 6.610563 5.699324 0.000000 20 C 3.597727 2.535497 1.469396 4.230004 0.000000 21 C 4.721654 3.028662 2.502376 3.717757 1.403119 22 C 5.978681 4.406198 3.774048 2.452322 2.424804 23 C 6.328326 5.206386 4.270217 1.429113 2.800892 24 C 5.547102 4.943779 3.764707 2.452596 2.425150 25 C 4.163802 3.763345 2.487063 3.718623 1.402523 26 C 3.864053 6.247477 5.750971 10.276669 6.754186 27 C 4.870884 7.234986 6.545982 10.508561 7.358392 28 C 6.126247 8.528946 7.899856 11.843486 8.739153 29 C 6.579008 8.992862 8.549928 12.895310 9.539884 30 C 5.875293 8.225410 7.963992 12.716707 9.089568 31 C 4.533710 6.863454 6.611273 11.476408 7.760956 32 H 6.764046 7.935368 7.033427 8.816637 7.108604 33 H 5.728093 7.628555 7.208329 11.243350 8.058763 34 H 2.417897 4.166972 3.148840 7.089946 3.761312 35 H 2.120104 4.266344 4.333094 9.800959 5.701889 36 H 3.491949 1.080588 2.215674 6.606537 2.940111 37 H 4.826449 2.741940 2.728898 4.583275 2.163152 38 H 6.865347 5.069435 4.647792 2.675089 3.408047 39 H 6.189877 5.882672 4.634237 2.675918 3.408481 40 H 3.787828 4.034491 2.688363 4.592661 2.152643 41 H 4.886338 7.128524 6.264692 9.743315 6.890818 42 H 7.643336 10.059729 9.626632 13.912906 10.610505 43 H 6.522005 8.789150 8.668210 13.612148 9.868311 44 H 3.382617 5.146160 5.000392 9.851524 6.111749 45 H 2.551583 3.925068 3.522706 8.095772 4.458527 46 H 2.766909 4.794326 4.195385 8.598531 5.098866 47 H 2.691650 4.481026 4.405651 9.464024 5.599735 48 H 3.436695 5.706091 5.408864 10.259910 6.536596 21 22 23 24 25 21 C 0.000000 22 C 1.385214 0.000000 23 C 2.411721 1.402773 0.000000 24 C 2.790418 2.428204 1.401851 0.000000 25 C 2.415665 2.790233 2.411653 1.386210 0.000000 26 C 8.025699 9.064917 9.018459 7.911040 6.702815 27 C 8.689694 9.595510 9.348943 8.127474 7.044953 28 C 10.073446 10.979256 10.708307 9.465196 8.407412 29 C 10.837359 11.842509 11.697989 10.509964 9.371237 30 C 10.321177 11.426138 11.444733 10.351705 9.124197 31 C 8.966897 10.095844 10.175998 9.135357 7.875992 32 H 7.878725 8.313870 8.033396 7.272082 6.779520 33 H 9.071707 10.027786 10.081545 9.180978 8.132613 34 H 5.093336 5.988721 5.835824 4.718729 3.523636 35 H 6.800636 8.070662 8.401413 7.546657 6.172425 36 H 2.933013 4.252902 5.274597 5.286947 4.289980 37 H 1.085064 2.133159 3.389846 3.875241 3.404070 38 H 2.147166 1.084642 2.159462 3.410655 3.874847 39 H 3.875179 3.410923 2.158711 1.084768 2.148323 40 H 3.397752 3.874439 3.394936 2.142737 1.084229 41 H 8.240394 9.031900 8.653879 7.379818 6.398093 42 H 11.914857 12.908933 12.735524 11.526986 10.410233 43 H 11.053296 12.210223 12.311820 11.264851 10.004938 44 H 7.073126 8.226386 8.536866 7.762481 6.531572 45 H 5.397423 6.493963 6.790424 6.073028 4.886811 46 H 6.454496 7.446171 7.330115 6.175253 4.941821 47 H 6.795557 7.956811 8.117518 7.154786 5.839330 48 H 7.840694 8.947000 8.951412 7.840755 6.556173 26 27 28 29 30 26 C 0.000000 27 C 1.395902 0.000000 28 C 2.410065 1.386642 0.000000 29 C 2.829293 2.430598 1.386355 0.000000 30 C 2.445869 2.787403 2.382890 1.391453 0.000000 31 C 1.396797 2.381145 2.724203 2.396876 1.385679 32 H 5.637033 5.627603 6.451520 7.214899 7.223026 33 H 3.153264 3.672379 4.084363 4.081661 3.609793 34 H 3.195043 3.612839 4.997941 5.879592 5.634746 35 H 2.766497 4.044417 5.002788 5.060622 4.107530 36 H 7.302659 8.311714 9.600638 10.034521 9.222918 37 H 8.329946 9.135377 10.506072 11.156185 10.515405 38 H 10.042499 10.618969 12.004744 12.838241 12.375493 39 H 8.133338 8.164555 9.447861 10.585118 10.568960 40 H 5.885899 6.110663 7.450630 8.463989 8.309443 41 H 2.147627 1.082777 2.148334 3.405980 3.870090 42 H 3.913254 3.407246 2.149129 1.084151 2.164618 43 H 3.413187 3.871318 3.380723 2.164559 1.084442 44 H 2.742989 3.993043 4.932534 4.989862 4.054916 45 H 3.462482 4.490933 5.716672 6.140661 5.435522 46 H 3.322116 3.651599 4.731760 5.437287 5.220710 47 H 4.007999 4.727033 5.639340 5.960819 5.406725 48 H 2.667136 3.193474 3.929110 4.235925 3.846714 31 32 33 34 35 31 C 0.000000 32 H 6.483454 0.000000 33 H 3.107968 4.163152 0.000000 34 H 4.433231 5.028093 4.968384 0.000000 35 H 2.835861 7.123893 4.779786 3.472051 0.000000 36 H 7.862943 8.741073 8.555583 5.209924 5.210169 37 H 9.137705 8.344593 9.253697 5.622359 6.812131 38 H 11.029212 9.068101 10.866986 7.012671 8.937761 39 H 9.430139 7.317978 9.452084 5.008465 8.085895 40 H 7.120833 6.421526 7.549010 2.739086 5.634431 41 H 3.369781 5.288435 4.231297 3.174896 4.523955 42 H 3.390717 7.997771 4.849175 6.933956 6.067536 43 H 2.136546 8.011989 4.116224 6.555536 4.579981 44 H 2.809248 5.155697 2.683370 3.640561 2.560865 45 H 4.107029 4.598730 3.789925 2.553792 3.020164 46 H 4.246748 7.418785 6.249425 2.645424 3.063043 47 H 4.429151 8.596736 6.832960 3.872596 2.513902 48 H 3.064866 7.890000 5.736078 3.742329 2.475830 36 37 38 39 40 36 H 0.000000 37 H 2.315454 0.000000 38 H 4.713260 2.457056 0.000000 39 H 6.300482 4.959970 4.306442 0.000000 40 H 4.761836 4.301112 4.959064 2.472339 0.000000 41 H 8.205598 8.797131 10.077518 7.314919 5.417940 42 H 11.097500 12.239477 13.909898 11.560654 9.482745 43 H 9.737953 11.164284 13.128125 11.534283 9.232041 44 H 6.040265 7.087766 9.032763 8.276284 6.093552 45 H 4.833336 5.503422 7.312448 6.644036 4.579369 46 H 5.803503 6.885546 8.470224 6.405043 4.065568 47 H 5.369004 6.975561 8.884417 7.576658 5.184764 48 H 6.701069 8.116374 9.934995 8.108972 5.721181 41 42 43 44 45 41 H 0.000000 42 H 4.291584 0.000000 43 H 4.954085 2.522359 0.000000 44 H 4.478661 5.989922 4.533855 0.000000 45 H 4.567208 7.199858 6.086749 1.772019 0.000000 46 H 3.491621 6.391951 6.055813 4.766499 4.407283 47 H 4.895308 6.874492 5.986534 4.909381 4.822168 48 H 3.557663 5.132377 4.542784 4.415585 4.737276 46 47 48 46 H 0.000000 47 H 1.775462 0.000000 48 H 1.774954 1.770954 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2294001 0.0726320 0.0656455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.0973946445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000420 -0.001367 0.002397 Rot= 1.000000 0.000069 0.000011 -0.000010 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2414 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 2807 2688. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20930476 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008833 0.000055553 0.000039626 2 9 -0.000044437 0.000066122 -0.000044580 3 9 0.000040160 -0.000018232 -0.000022709 4 8 0.000075208 0.000029283 0.000088809 5 7 0.000084736 -0.000020742 0.000028544 6 7 0.000007266 -0.000022062 -0.000023134 7 7 0.000107151 -0.000005132 -0.000067370 8 7 -0.000119239 -0.000137463 0.000132100 9 7 0.000086724 -0.000007908 0.000012447 10 6 -0.000050292 0.000070145 0.000039973 11 6 -0.000042847 0.000121700 0.000015313 12 6 -0.000042536 0.000111790 0.000060383 13 6 0.000058920 0.000004846 -0.000120349 14 6 -0.000109236 -0.000099405 0.000075604 15 6 -0.000065241 -0.000035850 -0.000024612 16 6 -0.000162465 -0.000096448 0.000039978 17 6 -0.000045273 -0.000002823 -0.000005640 18 6 -0.000019694 0.000004943 -0.000082694 19 6 -0.000154551 -0.000007121 -0.000009460 20 6 -0.000014250 0.000005407 -0.000023712 21 6 -0.000021992 0.000002268 0.000060856 22 6 -0.000037350 0.000013498 0.000061784 23 6 0.000073444 0.000002312 -0.000040728 24 6 0.000029416 -0.000009060 -0.000033057 25 6 0.000046618 -0.000024737 -0.000034312 26 6 -0.000050183 0.000122945 -0.000060613 27 6 -0.000005497 -0.000000393 0.000002196 28 6 -0.000009201 0.000009329 -0.000011159 29 6 -0.000032410 0.000014040 0.000028932 30 6 -0.000017915 0.000025096 0.000007386 31 6 0.000056312 -0.000132446 -0.000066830 32 1 -0.000002884 -0.000010502 -0.000004886 33 1 0.000013969 0.000023071 0.000029665 34 1 0.000366520 0.000002196 -0.000005666 35 1 0.000005960 -0.000083221 0.000049106 36 1 -0.000016801 0.000001825 -0.000007765 37 1 0.000013648 -0.000021848 0.000013268 38 1 -0.000015117 0.000002912 -0.000000349 39 1 0.000000938 -0.000001659 -0.000018424 40 1 0.000000942 -0.000014635 0.000023925 41 1 -0.000010820 0.000001254 -0.000014864 42 1 0.000002480 0.000002028 -0.000008817 43 1 0.000005978 0.000001275 -0.000000344 44 1 0.000040007 0.000012324 -0.000001506 45 1 0.000001406 0.000062450 -0.000060509 46 1 -0.000024244 -0.000027042 -0.000029642 47 1 0.000008917 0.000021173 0.000002072 48 1 -0.000003408 -0.000011059 0.000011766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366520 RMS 0.000059754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000730726 RMS 0.000119637 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.87D-06 DEPred=-4.83D-06 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 1.2570D-01 4.2328D-02 Trust test= 8.02D-01 RLast= 1.41D-02 DXMaxT set to 7.47D-02 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00236 0.00311 0.00569 0.00708 0.00838 Eigenvalues --- 0.00996 0.01168 0.01246 0.01516 0.01575 Eigenvalues --- 0.01703 0.01789 0.01818 0.02021 0.02058 Eigenvalues --- 0.02068 0.02128 0.02136 0.02145 0.02163 Eigenvalues --- 0.02173 0.02174 0.02196 0.02203 0.02210 Eigenvalues --- 0.02225 0.02228 0.02233 0.02242 0.02249 Eigenvalues --- 0.02256 0.02261 0.02367 0.02459 0.02495 Eigenvalues --- 0.02776 0.02917 0.04138 0.04453 0.04987 Eigenvalues --- 0.05387 0.05522 0.05575 0.05613 0.05902 Eigenvalues --- 0.06835 0.07433 0.08443 0.09580 0.12715 Eigenvalues --- 0.15657 0.15694 0.15893 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16012 0.16023 0.16241 0.16830 Eigenvalues --- 0.18463 0.18872 0.20304 0.21778 0.22027 Eigenvalues --- 0.22274 0.22720 0.22923 0.23490 0.23586 Eigenvalues --- 0.23856 0.24020 0.24581 0.24886 0.24986 Eigenvalues --- 0.24999 0.25001 0.25096 0.25636 0.25771 Eigenvalues --- 0.26245 0.27422 0.28919 0.29156 0.30092 Eigenvalues --- 0.30126 0.31709 0.33284 0.34409 0.34422 Eigenvalues --- 0.34500 0.34560 0.34589 0.34767 0.35326 Eigenvalues --- 0.35392 0.35414 0.35448 0.35484 0.35492 Eigenvalues --- 0.35648 0.35764 0.35816 0.35888 0.35984 Eigenvalues --- 0.37344 0.38789 0.41092 0.41630 0.42352 Eigenvalues --- 0.42840 0.43060 0.45181 0.45399 0.46407 Eigenvalues --- 0.46620 0.46718 0.46900 0.46915 0.47446 Eigenvalues --- 0.47634 0.47996 0.48275 0.49772 0.51856 Eigenvalues --- 0.52431 0.53423 0.54221 0.56191 0.59326 Eigenvalues --- 0.63053 0.64128 1.26099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.69875079D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60849 0.17976 0.36989 -0.05197 2.89084 RFO-DIIS coefs: -0.97112 -0.69276 -0.48568 -0.84744 Iteration 1 RMS(Cart)= 0.00084990 RMS(Int)= 0.00000924 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28284 0.00005 -0.00006 -0.00004 -0.00009 3.28274 R2 3.24050 -0.00006 0.00002 -0.00005 -0.00003 3.24047 R3 2.55953 0.00003 0.00001 -0.00001 0.00001 2.55954 R4 2.54099 0.00005 0.00004 -0.00006 -0.00002 2.54097 R5 2.65267 0.00036 0.00020 -0.00011 0.00009 2.65276 R6 1.84887 -0.00008 -0.00003 0.00015 0.00012 1.84899 R7 2.55211 -0.00002 -0.00001 -0.00004 -0.00004 2.55206 R8 2.54283 0.00012 -0.00002 0.00006 0.00004 2.54287 R9 2.73255 0.00018 -0.00004 0.00007 0.00003 2.73257 R10 2.49780 0.00002 0.00001 0.00000 0.00001 2.49781 R11 2.56655 0.00000 -0.00005 0.00006 0.00001 2.56656 R12 2.49873 0.00005 -0.00000 -0.00001 -0.00002 2.49872 R13 2.46621 0.00002 -0.00009 0.00015 0.00007 2.46627 R14 2.60538 -0.00001 -0.00010 0.00007 -0.00003 2.60535 R15 2.19802 0.00007 -0.00003 0.00005 0.00002 2.19804 R16 2.04456 -0.00001 -0.00001 0.00000 -0.00000 2.04455 R17 2.04292 -0.00002 0.00003 -0.00004 -0.00001 2.04290 R18 2.93660 0.00028 -0.00014 0.00026 0.00012 2.93672 R19 2.06195 -0.00002 0.00005 -0.00009 -0.00004 2.06191 R20 2.06220 -0.00008 0.00010 -0.00013 -0.00002 2.06217 R21 2.95820 0.00073 -0.00031 0.00053 0.00021 2.95841 R22 2.88118 0.00020 0.00007 0.00007 0.00014 2.88132 R23 2.89964 0.00007 0.00006 -0.00002 0.00003 2.89968 R24 2.84305 0.00023 -0.00035 0.00036 0.00001 2.84306 R25 2.06639 -0.00006 0.00009 -0.00013 -0.00004 2.06636 R26 2.06445 -0.00001 -0.00000 0.00001 0.00001 2.06446 R27 2.06550 -0.00002 0.00006 -0.00009 -0.00003 2.06547 R28 2.06497 -0.00001 -0.00006 0.00006 0.00000 2.06497 R29 2.59227 0.00002 0.00008 -0.00005 0.00002 2.59229 R30 2.04201 0.00000 -0.00002 0.00002 0.00000 2.04202 R31 2.77676 0.00004 -0.00002 0.00002 0.00000 2.77676 R32 2.70063 -0.00004 0.00011 -0.00016 -0.00005 2.70058 R33 2.65151 0.00008 -0.00011 0.00017 0.00006 2.65157 R34 2.65039 0.00006 -0.00017 0.00023 0.00005 2.65044 R35 2.61767 -0.00000 0.00008 -0.00010 -0.00003 2.61765 R36 2.05047 -0.00001 0.00002 -0.00003 -0.00001 2.05046 R37 2.65086 0.00007 -0.00015 0.00021 0.00006 2.65092 R38 2.04968 0.00000 -0.00001 0.00002 0.00000 2.04968 R39 2.64911 0.00003 -0.00008 0.00011 0.00003 2.64914 R40 2.61956 -0.00002 0.00007 -0.00009 -0.00002 2.61954 R41 2.04991 0.00001 -0.00003 0.00005 0.00001 2.04993 R42 2.04890 -0.00002 0.00001 -0.00001 -0.00001 2.04889 R43 2.63787 0.00003 -0.00001 0.00002 0.00001 2.63788 R44 2.63956 0.00005 0.00001 0.00001 0.00002 2.63959 R45 2.62037 0.00002 -0.00004 0.00007 0.00003 2.62040 R46 2.04615 -0.00001 -0.00003 0.00003 0.00000 2.04615 R47 2.61983 -0.00000 -0.00006 0.00008 0.00001 2.61984 R48 2.62947 -0.00003 0.00003 -0.00004 -0.00001 2.62945 R49 2.04875 0.00001 -0.00002 0.00003 0.00001 2.04876 R50 2.61855 -0.00001 -0.00000 -0.00001 -0.00001 2.61854 R51 2.04930 -0.00000 0.00001 -0.00001 -0.00000 2.04930 A1 1.56443 0.00005 -0.00023 0.00022 -0.00000 1.56442 A2 1.85252 0.00061 0.00102 -0.00068 0.00033 1.85286 A3 1.91340 -0.00004 0.00002 -0.00001 0.00001 1.91341 A4 2.11123 0.00000 0.00009 0.00000 0.00008 2.11131 A5 2.25807 0.00004 -0.00010 0.00003 -0.00008 2.25800 A6 1.78774 0.00002 -0.00007 0.00005 -0.00001 1.78772 A7 1.78497 -0.00004 -0.00006 0.00003 -0.00002 1.78495 A8 1.96112 0.00002 -0.00013 0.00006 -0.00006 1.96106 A9 2.01017 0.00004 0.00008 -0.00006 0.00002 2.01019 A10 2.12156 -0.00002 -0.00002 -0.00001 -0.00003 2.12153 A11 2.15142 -0.00001 -0.00006 0.00007 0.00002 2.15144 A12 1.92849 0.00002 0.00003 -0.00001 0.00000 1.92850 A13 2.14601 0.00001 0.00012 -0.00013 -0.00003 2.14598 A14 2.20862 -0.00003 -0.00009 0.00015 0.00004 2.20865 A15 1.96830 0.00018 0.00015 -0.00011 0.00004 1.96834 A16 1.89870 -0.00009 -0.00026 0.00026 0.00000 1.89870 A17 1.85800 -0.00005 -0.00003 0.00013 0.00010 1.85809 A18 1.92913 -0.00001 -0.00001 -0.00002 -0.00004 1.92910 A19 1.91217 -0.00004 0.00000 -0.00001 -0.00001 1.91216 A20 1.89499 0.00002 0.00015 -0.00025 -0.00010 1.89490 A21 1.91742 -0.00014 -0.00025 0.00025 -0.00001 1.91741 A22 1.92467 0.00034 -0.00006 0.00025 0.00018 1.92485 A23 1.87260 -0.00009 0.00040 -0.00028 0.00014 1.87273 A24 1.90665 0.00007 -0.00031 0.00033 0.00001 1.90667 A25 1.91523 0.00006 0.00019 -0.00036 -0.00016 1.91507 A26 1.92711 -0.00025 0.00005 -0.00021 -0.00016 1.92695 A27 1.94673 -0.00010 0.00041 -0.00038 0.00001 1.94674 A28 1.92636 0.00072 -0.00052 0.00059 0.00007 1.92642 A29 1.88492 -0.00024 -0.00005 0.00007 0.00003 1.88495 A30 1.91109 -0.00037 -0.00029 0.00040 0.00008 1.91117 A31 1.90260 0.00013 0.00029 -0.00032 -0.00004 1.90255 A32 1.89101 -0.00015 0.00023 -0.00037 -0.00014 1.89087 A33 1.92415 0.00007 0.00009 -0.00007 0.00001 1.92416 A34 1.92629 -0.00003 0.00001 -0.00001 -0.00000 1.92628 A35 1.93091 0.00000 0.00003 -0.00002 -0.00001 1.93090 A36 1.89648 -0.00002 -0.00009 0.00009 0.00001 1.89650 A37 1.89604 -0.00003 -0.00002 0.00004 -0.00000 1.89604 A38 1.88908 0.00000 0.00002 -0.00002 -0.00001 1.88907 A39 1.98159 -0.00007 0.00031 -0.00023 0.00005 1.98164 A40 2.14387 -0.00029 0.00016 0.00007 0.00016 2.14404 A41 2.15743 0.00036 -0.00030 0.00015 -0.00020 2.15723 A42 1.92828 -0.00003 0.00015 -0.00015 -0.00001 1.92828 A43 2.10574 -0.00001 -0.00010 0.00004 -0.00005 2.10569 A44 2.24890 0.00003 -0.00005 0.00011 0.00006 2.24897 A45 1.98925 0.00002 -0.00005 0.00008 0.00002 1.98927 A46 2.08913 -0.00002 -0.00003 0.00001 -0.00002 2.08910 A47 2.20473 0.00000 0.00009 -0.00009 0.00000 2.20474 A48 2.11476 0.00004 0.00009 -0.00013 -0.00004 2.11472 A49 2.09395 -0.00004 0.00000 0.00000 0.00000 2.09396 A50 2.07448 -0.00000 -0.00009 0.00013 0.00004 2.07451 A51 2.10886 -0.00001 0.00006 -0.00007 -0.00002 2.10884 A52 2.09844 0.00003 -0.00009 0.00013 0.00004 2.09848 A53 2.07573 -0.00002 0.00003 -0.00005 -0.00002 2.07571 A54 2.09044 -0.00002 0.00008 -0.00011 -0.00004 2.09040 A55 2.09924 -0.00001 0.00007 -0.00009 -0.00002 2.09922 A56 2.09346 0.00002 -0.00015 0.00020 0.00006 2.09352 A57 2.09411 -0.00003 0.00008 -0.00013 -0.00005 2.09406 A58 2.09563 -0.00001 0.00009 -0.00011 -0.00001 2.09561 A59 2.09344 0.00003 -0.00017 0.00024 0.00007 2.09350 A60 2.09026 -0.00002 0.00012 -0.00016 -0.00004 2.09021 A61 2.09342 0.00003 -0.00014 0.00020 0.00006 2.09348 A62 2.09950 -0.00001 0.00003 -0.00004 -0.00002 2.09948 A63 2.10886 0.00001 0.00001 -0.00002 -0.00001 2.10885 A64 2.08326 0.00000 -0.00012 0.00018 0.00006 2.08332 A65 2.09103 -0.00002 0.00010 -0.00016 -0.00005 2.09098 A66 2.10010 -0.00008 0.00004 0.00000 0.00002 2.10012 A67 2.14099 0.00016 0.00000 0.00004 0.00002 2.14101 A68 2.04200 -0.00007 0.00001 -0.00004 -0.00004 2.04197 A69 2.09484 0.00004 -0.00001 0.00003 0.00002 2.09486 A70 2.08673 -0.00001 0.00007 -0.00010 -0.00004 2.08669 A71 2.10161 -0.00003 -0.00003 0.00007 0.00002 2.10164 A72 2.06976 -0.00000 -0.00003 0.00005 0.00002 2.06978 A73 2.07624 0.00001 -0.00004 0.00005 0.00001 2.07625 A74 2.13718 -0.00001 0.00007 -0.00010 -0.00003 2.13716 A75 2.06207 -0.00000 -0.00006 0.00010 0.00003 2.06210 A76 2.10147 -0.00000 0.00005 -0.00007 -0.00002 2.10144 A77 2.11965 0.00000 0.00002 -0.00003 -0.00001 2.11964 A78 2.08265 0.00001 0.00004 -0.00007 -0.00003 2.08262 A79 2.11914 -0.00001 -0.00000 -0.00001 -0.00001 2.11913 A80 2.08139 -0.00000 -0.00004 0.00008 0.00004 2.08143 A81 2.08280 0.00009 0.00005 -0.00007 -0.00003 2.08277 A82 2.05277 -0.00012 -0.00000 -0.00001 -0.00001 2.05275 A83 2.14762 0.00003 -0.00003 0.00008 0.00004 2.14767 A84 3.14025 0.00009 0.00037 0.00083 0.00121 3.14146 A85 3.14294 -0.00006 -0.00070 -0.00142 -0.00212 3.14082 D1 0.00205 -0.00002 -0.00067 -0.00027 -0.00094 0.00111 D2 3.11845 -0.00011 0.00003 -0.00054 -0.00053 3.11792 D3 0.00642 -0.00000 0.00026 0.00055 0.00080 0.00722 D4 -3.11274 0.00002 0.00022 0.00027 0.00049 -3.11225 D5 1.27498 0.00000 0.00038 -0.00052 -0.00015 1.27483 D6 -0.82753 -0.00021 0.00098 -0.00125 -0.00027 -0.82780 D7 -2.92709 -0.00005 0.00071 -0.00097 -0.00027 -2.92736 D8 0.00214 -0.00001 0.00012 -0.00003 0.00008 0.00222 D9 3.11342 0.00002 0.00009 0.00050 0.00062 3.11404 D10 -0.00341 0.00003 0.00029 0.00020 0.00049 -0.00292 D11 -3.13370 0.00002 -0.00005 -0.00005 -0.00011 -3.13382 D12 -3.11137 0.00001 0.00024 -0.00038 -0.00011 -3.11149 D13 0.04152 -0.00000 -0.00010 -0.00063 -0.00072 0.04080 D14 -1.56716 0.00002 0.00021 0.00033 0.00054 -1.56661 D15 2.56931 -0.00001 0.00032 0.00025 0.00056 2.56987 D16 0.53026 0.00004 0.00028 0.00034 0.00062 0.53088 D17 1.53750 0.00005 0.00023 0.00097 0.00121 1.53870 D18 -0.60922 0.00001 0.00034 0.00089 0.00122 -0.60800 D19 -2.64827 0.00007 0.00030 0.00098 0.00128 -2.64699 D20 -0.00025 -0.00002 -0.00049 -0.00015 -0.00063 -0.00088 D21 3.13314 0.00002 0.00016 0.00005 0.00021 3.13335 D22 -0.00170 0.00004 0.00066 0.00027 0.00092 -0.00078 D23 -3.13493 0.00000 -0.00000 0.00006 0.00006 -3.13487 D24 0.00299 -0.00004 -0.00054 -0.00027 -0.00081 0.00218 D25 3.13278 -0.00003 -0.00016 -0.00002 -0.00018 3.13260 D26 -0.00999 0.00003 0.00090 -0.00009 0.00082 -0.00918 D27 -3.12616 0.00013 0.00025 0.00018 0.00039 -3.12577 D28 0.01526 -0.00004 -0.00071 0.00053 -0.00018 0.01508 D29 -3.13868 -0.00006 -0.00065 0.00032 -0.00032 -3.13900 D30 0.92319 -0.00016 0.00054 -0.00040 0.00015 0.92333 D31 3.03655 0.00022 0.00009 0.00028 0.00037 3.03693 D32 -1.13162 -0.00001 0.00008 0.00000 0.00009 -1.13153 D33 3.05285 -0.00017 0.00031 -0.00015 0.00015 3.05300 D34 -1.11697 0.00021 -0.00015 0.00052 0.00038 -1.11659 D35 0.99804 -0.00002 -0.00015 0.00025 0.00009 0.99813 D36 -1.14281 -0.00018 0.00049 -0.00048 0.00000 -1.14280 D37 0.97056 0.00020 0.00003 0.00020 0.00023 0.97079 D38 3.08557 -0.00003 0.00002 -0.00008 -0.00006 3.08552 D39 -1.05663 0.00001 -0.00012 -0.00013 -0.00026 -1.05688 D40 1.07198 -0.00002 -0.00065 0.00053 -0.00010 1.07188 D41 3.13626 0.00006 -0.00068 0.00046 -0.00022 3.13603 D42 3.11760 -0.00007 0.00045 -0.00081 -0.00037 3.11723 D43 -1.03697 -0.00011 -0.00008 -0.00015 -0.00021 -1.03719 D44 1.02730 -0.00002 -0.00011 -0.00022 -0.00034 1.02697 D45 1.00982 -0.00004 0.00038 -0.00044 -0.00007 1.00975 D46 3.13843 -0.00007 -0.00015 0.00022 0.00008 3.13852 D47 -1.08048 0.00001 -0.00018 0.00014 -0.00004 -1.08052 D48 -0.01252 0.00014 -0.00056 0.00018 -0.00038 -0.01290 D49 -3.13934 0.00012 -0.00030 -0.00027 -0.00057 -3.13991 D50 2.07000 -0.00005 -0.00052 0.00012 -0.00040 2.06960 D51 -1.05681 -0.00007 -0.00026 -0.00033 -0.00060 -1.05741 D52 -2.11053 -0.00008 -0.00075 0.00016 -0.00059 -2.11112 D53 1.04584 -0.00010 -0.00049 -0.00029 -0.00079 1.04505 D54 1.00587 0.00029 -0.00066 0.00067 0.00001 1.00588 D55 3.10108 0.00030 -0.00069 0.00073 0.00003 3.10111 D56 -1.09177 0.00028 -0.00067 0.00068 0.00001 -1.09176 D57 -1.13153 -0.00030 -0.00004 -0.00010 -0.00013 -1.13167 D58 0.96368 -0.00030 -0.00007 -0.00004 -0.00011 0.96357 D59 3.05402 -0.00032 -0.00004 -0.00009 -0.00014 3.05388 D60 3.08570 0.00003 -0.00029 0.00030 0.00002 3.08572 D61 -1.10227 0.00003 -0.00031 0.00036 0.00004 -1.10223 D62 0.98806 0.00001 -0.00029 0.00031 0.00002 0.98808 D63 2.38162 -0.00008 -0.00059 0.00016 -0.00043 2.38119 D64 -0.78771 -0.00018 0.00018 -0.00014 0.00003 -0.78768 D65 -1.75207 0.00003 -0.00067 0.00035 -0.00032 -1.75238 D66 1.36179 -0.00007 0.00009 0.00005 0.00014 1.36193 D67 0.32108 -0.00012 -0.00038 -0.00003 -0.00041 0.32067 D68 -2.84825 -0.00022 0.00039 -0.00033 0.00005 -2.84820 D69 -0.01342 0.00002 0.00019 -0.00072 -0.00053 -0.01395 D70 3.14149 0.00005 0.00012 -0.00050 -0.00038 3.14111 D71 3.10339 -0.00001 0.00022 -0.00042 -0.00019 3.10320 D72 -0.02489 0.00002 0.00015 -0.00019 -0.00004 -0.02493 D73 2.85995 0.00002 0.00015 0.00003 0.00018 2.86012 D74 -0.28179 0.00000 0.00006 0.00011 0.00017 -0.28161 D75 -0.29565 -0.00001 0.00022 -0.00021 0.00001 -0.29564 D76 2.84580 -0.00003 0.00014 -0.00012 0.00001 2.84581 D77 3.13128 -0.00002 -0.00009 0.00012 0.00003 3.13131 D78 -0.02979 -0.00001 -0.00013 0.00020 0.00008 -0.02971 D79 -0.01017 0.00000 -0.00000 0.00004 0.00003 -0.01014 D80 3.11195 0.00001 -0.00004 0.00012 0.00008 3.11202 D81 -3.13447 0.00002 0.00012 -0.00015 -0.00003 -3.13450 D82 -0.00153 0.00001 0.00018 -0.00025 -0.00007 -0.00160 D83 0.00699 -0.00000 0.00003 -0.00007 -0.00003 0.00695 D84 3.13993 -0.00001 0.00009 -0.00017 -0.00008 3.13985 D85 0.00644 -0.00000 -0.00003 0.00001 -0.00003 0.00642 D86 3.13814 0.00001 -0.00003 0.00007 0.00004 3.13818 D87 -3.11593 -0.00001 -0.00000 -0.00007 -0.00008 -3.11600 D88 0.01577 -0.00000 0.00000 -0.00001 -0.00001 0.01576 D89 3.13834 0.00001 0.00003 0.00006 0.00009 3.13843 D90 0.00058 0.00000 0.00005 -0.00003 0.00003 0.00061 D91 0.00661 0.00000 0.00002 0.00000 0.00002 0.00663 D92 -3.13115 -0.00001 0.00005 -0.00009 -0.00004 -3.13119 D93 -3.14147 -0.00001 0.00000 -0.00010 -0.00010 -3.14156 D94 0.00371 -0.00000 -0.00004 -0.00000 -0.00004 0.00367 D95 -0.00371 -0.00000 -0.00003 -0.00000 -0.00003 -0.00375 D96 3.14147 0.00000 -0.00007 0.00009 0.00002 3.14149 D97 -0.00014 0.00000 -0.00002 0.00005 0.00004 -0.00010 D98 -3.13304 0.00001 -0.00007 0.00015 0.00008 -3.13296 D99 3.13786 -0.00001 0.00002 -0.00004 -0.00002 3.13784 D100 0.00496 0.00000 -0.00003 0.00006 0.00002 0.00498 D101 -3.12762 -0.00001 0.00007 -0.00012 -0.00006 -3.12768 D102 0.01407 -0.00001 -0.00003 -0.00000 -0.00003 0.01404 D103 0.00001 0.00001 -0.00017 0.00030 0.00012 0.00013 D104 -3.14149 0.00002 -0.00027 0.00042 0.00016 -3.14133 D105 -0.01218 0.00002 -0.00032 0.00040 0.00007 -0.01211 D106 3.12818 0.00000 0.00005 0.00001 0.00004 3.12823 D107 -3.13946 0.00000 -0.00010 -0.00003 -0.00012 -3.13958 D108 0.00091 -0.00002 0.00027 -0.00042 -0.00015 0.00076 D109 3.14077 0.00000 0.00006 -0.00008 -0.00002 3.14075 D110 -0.00075 0.00000 -0.00003 0.00001 -0.00002 -0.00077 D111 -0.00092 -0.00000 0.00013 -0.00020 -0.00006 -0.00097 D112 3.14075 -0.00000 0.00003 -0.00011 -0.00006 3.14069 D113 -3.14095 -0.00001 0.00007 -0.00013 -0.00006 -3.14101 D114 0.00065 -0.00000 -0.00005 0.00005 0.00001 0.00065 D115 0.00057 -0.00001 0.00016 -0.00022 -0.00006 0.00051 D116 -3.14102 -0.00000 0.00005 -0.00004 0.00001 -3.14101 D117 0.00033 -0.00000 -0.00007 0.00010 0.00003 0.00037 D118 -3.14057 0.00000 -0.00004 0.00011 0.00006 -3.14051 D119 -3.14126 -0.00000 0.00003 -0.00008 -0.00003 -3.14130 D120 0.00102 -0.00000 0.00006 -0.00007 -0.00001 0.00101 D121 3.13929 -0.00001 0.00021 -0.00016 0.00004 3.13934 D122 -0.00109 0.00001 -0.00015 0.00022 0.00007 -0.00102 D123 -0.00298 -0.00001 0.00018 -0.00017 0.00002 -0.00296 D124 3.13982 0.00001 -0.00018 0.00022 0.00004 3.13987 Item Value Threshold Converged? Maximum Force 0.000731 0.000002 NO RMS Force 0.000120 0.000001 NO Maximum Displacement 0.003293 0.000006 NO RMS Displacement 0.000850 0.000004 NO Predicted change in Energy=-1.408750D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979610 7.946611 6.684436 2 9 0 -1.994711 10.825228 2.799084 3 9 0 2.383623 9.357248 -0.044164 4 8 0 1.071562 8.411333 4.471155 5 7 0 1.118663 11.187396 5.104073 6 7 0 2.121179 10.906235 5.964156 7 7 0 2.712057 12.601043 4.586640 8 7 0 -0.495150 7.381491 6.484454 9 7 0 3.788188 4.263716 11.979692 10 6 0 3.049781 11.779219 5.613853 11 6 0 1.488550 12.194980 4.292484 12 6 0 -0.109767 10.424689 5.118242 13 6 0 -0.060831 9.187731 4.178774 14 6 0 -1.363704 8.341455 4.371639 15 6 0 -1.386063 7.121625 3.441031 16 6 0 -1.485577 7.885622 5.800216 17 6 0 -2.192799 7.251695 8.040348 18 6 0 -0.868934 7.023848 7.762410 19 6 0 2.998132 4.732708 11.266403 20 6 0 0.124259 6.441106 8.675160 21 6 0 -0.110280 6.374774 10.056978 22 6 0 0.825683 5.812960 10.909689 23 6 0 2.027710 5.309755 10.390283 24 6 0 2.277563 5.377685 9.012535 25 6 0 1.331808 5.938769 8.168567 26 6 0 0.065608 9.646411 2.730179 27 6 0 1.180616 9.286187 1.971530 28 6 0 1.297149 9.720545 0.659824 29 6 0 0.336726 10.513313 0.050639 30 6 0 -0.780343 10.879882 0.794888 31 6 0 -0.894713 10.445823 2.105841 32 1 0 4.002757 11.827435 6.123838 33 1 0 0.843728 12.598228 3.524186 34 1 0 0.883929 7.965567 5.321707 35 1 0 -2.219645 8.981472 4.140514 36 1 0 -2.742946 7.033778 8.944518 37 1 0 -1.024766 6.781493 10.476079 38 1 0 0.636520 5.769182 11.976814 39 1 0 3.207126 4.988643 8.610918 40 1 0 1.520849 5.984386 7.101923 41 1 0 1.950616 8.667008 2.414390 42 1 0 0.461366 10.833732 -0.977560 43 1 0 -1.564231 11.497728 0.370862 44 1 0 -0.935130 11.082665 4.841868 45 1 0 -0.257557 10.095607 6.148144 46 1 0 -0.507508 6.496363 3.616149 47 1 0 -2.282765 6.522884 3.620147 48 1 0 -1.388076 7.435757 2.394423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.934817 0.000000 3 F 8.719416 5.422991 0.000000 4 O 4.639674 4.245556 4.796286 0.000000 5 N 5.458578 3.890661 5.608379 2.847688 0.000000 6 N 5.941063 5.192764 6.210326 3.091161 1.350494 7 N 7.645885 5.338777 5.663428 4.500914 2.192039 8 N 2.555757 5.262125 7.403635 2.751097 4.358298 9 N 9.349147 12.679864 13.133545 8.997829 10.116218 10 C 7.224167 5.854907 6.190546 4.069614 2.083110 11 C 6.613208 4.029835 5.259315 3.810745 1.345629 12 C 4.102418 3.015285 5.831540 2.422367 1.446016 13 C 4.042029 2.885279 4.882345 1.403778 2.499209 14 C 2.848874 3.006697 5.879933 2.438301 3.846815 15 C 3.706705 3.807785 5.599565 2.960477 5.056664 16 C 1.737153 4.231701 7.161925 2.929460 4.262439 17 C 1.714782 6.346670 9.525562 4.973927 5.922604 18 C 2.543320 6.352360 8.773054 4.064849 5.324700 19 C 8.188834 11.564722 12.234906 7.963627 9.119743 20 C 3.982905 7.631437 9.467588 4.738442 6.022356 21 C 4.698699 8.719785 10.823482 6.061827 7.014478 22 C 6.073342 9.942805 11.617919 6.947425 7.916791 23 C 6.764582 10.209144 11.197614 6.750561 7.957201 24 C 6.297404 9.302420 9.893026 5.592995 7.097314 25 C 4.982208 7.985898 8.957749 4.455576 6.081500 26 C 5.272459 2.374716 3.626815 2.359737 3.019757 27 C 6.427552 3.624389 2.348467 2.650545 3.664868 28 C 7.598254 4.078370 1.344622 4.036232 4.683467 29 C 7.848140 3.617574 2.352713 4.949673 5.157810 30 C 6.937408 2.344030 3.610139 4.799815 4.719095 31 C 5.617507 1.354448 4.068784 3.687831 3.686870 32 H 8.008028 6.930226 6.838689 4.795103 3.125311 33 H 6.800194 3.424331 5.060470 4.298691 2.135902 34 H 4.096867 4.777851 5.742685 0.978444 3.237692 35 H 2.849565 2.291171 6.232400 3.356549 4.115683 36 H 2.448927 7.259567 10.605500 6.038138 6.849349 37 H 4.422157 8.730913 11.354609 6.565827 7.270813 38 H 6.769554 10.803597 12.666116 7.969011 8.764934 39 H 7.122963 9.741779 9.730021 5.780405 7.421872 40 H 4.927347 7.369351 7.949034 3.607336 5.587886 41 H 6.561965 4.513481 2.590061 2.251307 3.778742 42 H 8.881551 4.505044 2.597365 5.994067 6.127265 43 H 7.380714 2.556136 4.509928 5.769371 5.449543 44 H 4.172504 2.315589 6.153413 3.361585 2.073110 45 H 3.509325 3.842689 6.772421 2.723165 2.043544 46 H 4.198677 4.649564 5.471855 2.625187 5.183063 47 H 3.449993 4.389452 6.575407 3.942330 5.960657 48 H 4.604146 3.467026 4.885135 3.363686 5.263149 6 7 8 9 10 6 N 0.000000 7 N 2.262534 0.000000 8 N 4.420374 6.413392 0.000000 9 N 9.115298 11.194923 7.633162 0.000000 10 C 1.321785 1.358167 5.715286 9.876839 0.000000 11 C 2.203536 1.322265 5.648847 11.282130 2.087179 12 C 2.434045 3.603027 3.357992 10.011551 3.473201 13 C 3.301819 4.416555 2.960963 9.995760 4.295482 14 C 4.610707 5.899334 2.477883 10.052484 5.730635 15 C 5.743707 6.937653 3.181773 10.385050 6.789039 16 C 4.707405 6.428692 1.305095 8.894759 5.980326 17 C 6.023009 8.037489 2.306440 7.760069 7.339686 18 C 5.219906 7.349429 1.378693 6.862404 6.525809 19 C 8.185066 10.325297 6.487381 1.163153 9.033676 20 C 5.592370 7.833103 2.463165 5.393083 6.813643 21 C 6.501133 8.755375 3.731559 4.832334 7.676937 22 C 7.216512 9.466647 4.877253 3.510200 8.281832 23 C 7.135819 9.344168 5.090424 2.592239 8.106348 24 C 6.315214 8.482584 4.253748 3.510975 7.288827 25 C 5.491652 7.689029 2.873232 4.833662 6.602185 26 C 4.033749 4.379496 4.420282 11.330689 4.665804 27 C 4.410246 4.491367 5.177117 11.497303 4.793277 28 C 5.497347 5.071403 6.527620 12.810999 5.643781 29 C 6.189373 5.529567 7.203770 13.902243 6.317636 30 C 5.927972 5.434762 6.685151 13.774795 6.221019 31 C 4.918758 4.879357 5.359294 12.555515 5.444550 32 H 2.101058 2.151128 6.334638 9.568015 1.081930 33 H 3.232364 2.149295 6.145740 12.232315 3.147087 34 H 3.254390 5.036865 1.896044 8.152742 4.395476 35 H 5.086564 6.133678 3.320824 10.945501 6.145321 36 H 6.894794 8.929871 3.350434 7.716297 8.195623 37 H 6.875166 9.083859 4.071064 5.636008 8.075918 38 H 8.046464 10.276032 5.834915 3.492771 9.079188 39 H 6.572862 8.624879 4.894325 3.494538 7.424222 40 H 5.087190 7.178145 2.529312 5.647492 6.175117 41 H 4.200483 4.557970 4.919324 10.689278 4.596801 42 H 7.137762 6.256942 8.277351 14.903799 7.144268 43 H 6.724363 6.105468 7.447305 14.688236 6.989800 44 H 3.260626 3.958862 4.073126 10.943324 4.118333 45 H 2.519793 4.187375 2.745174 9.186184 3.749468 46 H 5.645361 6.969545 3.001796 9.663673 6.674855 47 H 6.640999 7.926309 3.483824 10.575553 7.748547 48 H 6.091147 6.949610 4.186719 11.346054 6.994638 11 12 13 14 15 11 C 0.000000 12 C 2.523969 0.000000 13 C 3.384827 1.554046 0.000000 14 C 4.794922 2.543549 1.565522 0.000000 15 C 5.892987 3.918188 2.563064 1.534443 0.000000 16 C 5.448784 2.967289 2.520806 1.504483 2.481803 17 C 7.213520 4.790158 4.817186 3.915916 4.671344 18 C 6.658733 4.374206 4.263552 3.671269 4.353309 19 C 10.324722 8.936306 8.912855 8.921124 9.282486 20 C 7.360448 5.345593 5.272162 4.934131 5.490016 21 C 8.346283 6.386934 6.516783 6.145078 6.779097 22 C 9.217210 7.462169 7.581570 7.343895 7.898435 23 C 9.213043 7.650214 7.614693 7.544334 7.951655 24 C 8.329282 6.807137 6.584055 6.601566 6.892397 25 C 7.361301 5.613029 5.330445 5.239785 5.579925 26 C 3.310704 2.517800 1.524730 2.537762 2.997867 27 C 3.733996 3.586513 2.534326 3.623067 3.665052 28 C 4.399510 4.727867 3.809332 4.770702 4.657159 29 C 4.706161 5.088006 4.353931 5.126351 5.095715 30 C 4.371559 4.398666 3.851202 4.424599 4.636105 31 C 3.677078 3.113061 2.564216 3.127644 3.615860 32 H 3.132121 4.460019 5.221499 6.634845 7.640778 33 H 1.081058 2.859097 3.588621 4.869399 5.913718 34 H 4.394633 2.660096 1.921601 2.468962 3.066275 35 H 4.909219 2.736862 2.168982 1.093469 2.154800 36 H 8.135415 5.750852 5.877548 4.952126 5.668969 37 H 8.594152 6.543433 6.809934 6.309718 7.052526 38 H 10.053147 8.322902 8.542963 8.273824 8.875783 39 H 8.575177 7.262999 6.925011 7.078511 7.237038 40 H 6.816558 5.129346 4.616052 4.618536 4.810985 41 H 4.023347 3.826935 2.725824 3.862839 3.817804 42 H 5.539085 6.136147 5.437810 6.177074 6.059429 43 H 5.018441 5.079813 4.700690 5.099852 5.348641 44 H 2.722736 1.091118 2.189718 2.814076 4.225579 45 H 3.301474 1.091254 2.177466 2.730674 4.176907 46 H 6.075846 4.224479 2.785593 2.169839 1.092464 47 H 6.844525 4.710658 3.514323 2.171777 1.093000 48 H 5.876037 4.241106 2.831060 2.174917 1.092736 16 17 18 19 20 16 C 0.000000 17 C 2.433150 0.000000 18 C 2.230047 1.371781 0.000000 19 C 7.741041 6.610484 5.699253 0.000000 20 C 3.597707 2.535508 1.469398 4.229931 0.000000 21 C 4.721665 3.028642 2.502378 3.717703 1.403150 22 C 5.978675 4.406167 3.774035 2.452290 2.424806 23 C 6.328269 5.206345 4.270173 1.429087 2.800844 24 C 5.547068 4.943804 3.764718 2.452578 2.425160 25 C 4.163770 3.763385 2.487091 3.718576 1.402552 26 C 3.864153 6.247636 5.751048 10.276736 6.754274 27 C 4.871243 7.235305 6.546230 10.508673 7.358602 28 C 6.126511 8.529190 7.900052 11.843622 8.739336 29 C 6.578996 8.992891 8.549935 12.895419 9.539935 30 C 5.875054 8.225294 7.963869 12.716810 9.089539 31 C 4.533448 6.863370 6.611153 11.476490 7.760928 32 H 6.764941 7.936959 7.035108 8.819887 7.110874 33 H 5.728405 7.628999 7.208985 11.244989 8.059796 34 H 2.418660 4.167358 3.149030 7.089475 3.761213 35 H 2.119989 4.266328 4.332995 9.800790 5.701785 36 H 3.491883 1.080589 2.215717 6.606516 2.940184 37 H 4.826504 2.741929 2.728923 4.583213 2.163199 38 H 6.865346 5.069384 4.647771 2.675102 3.408051 39 H 6.189829 5.882698 4.634251 2.675964 3.408495 40 H 3.787840 4.034587 2.688454 4.592598 2.152702 41 H 4.886901 7.128983 6.265074 9.743415 6.891114 42 H 7.643309 10.059733 9.626629 13.913026 10.610551 43 H 6.521609 8.788908 8.667988 13.612255 9.868221 44 H 3.382677 5.146681 5.000794 9.852266 6.112323 45 H 2.552081 3.925994 3.523541 8.096714 4.459481 46 H 2.767094 4.794191 4.195277 8.598045 5.098605 47 H 2.691703 4.480785 4.405477 9.463500 5.599429 48 H 3.436759 5.705955 5.408739 10.259500 6.536371 21 22 23 24 25 21 C 0.000000 22 C 1.385199 0.000000 23 C 2.411713 1.402807 0.000000 24 C 2.790491 2.428295 1.401867 0.000000 25 C 2.415743 2.790294 2.411630 1.386199 0.000000 26 C 8.025991 9.065177 9.018515 7.910927 6.702681 27 C 8.690064 9.595831 9.349063 8.127449 7.044951 28 C 10.073805 10.979583 10.708437 9.465169 8.407393 29 C 10.837626 11.842777 11.698063 10.509857 9.371094 30 C 10.321400 11.426382 11.444784 10.351555 9.123975 31 C 8.967126 10.096084 10.176036 9.135194 7.875759 32 H 7.881508 8.316975 8.036387 7.274623 6.781686 33 H 9.072975 10.029249 10.083002 9.182271 8.133688 34 H 5.093315 5.988543 5.835412 4.718216 3.523225 35 H 6.800650 8.070639 8.401258 7.546439 6.172201 36 H 2.933051 4.252929 5.274624 5.287039 4.290077 37 H 1.085058 2.133127 3.389835 3.875308 3.404149 38 H 2.147143 1.084645 2.159529 3.410754 3.874910 39 H 3.875258 3.411029 2.158766 1.084775 2.148309 40 H 3.397842 3.874496 3.394900 2.142694 1.084226 41 H 8.240799 9.032229 8.654014 7.379841 6.398184 42 H 11.915121 12.909204 12.735603 11.526882 10.410089 43 H 11.053482 12.210452 12.311858 11.264671 10.004662 44 H 7.074036 8.227314 8.537553 7.762902 6.531891 45 H 5.398636 6.495135 6.791360 6.073743 4.887483 46 H 6.454212 7.445815 7.329683 6.174871 4.941508 47 H 6.795176 7.956372 8.117057 7.154433 5.839046 48 H 7.840484 8.946728 8.951048 7.840406 6.555874 26 27 28 29 30 26 C 0.000000 27 C 1.395906 0.000000 28 C 2.410095 1.386658 0.000000 29 C 2.829304 2.430599 1.386362 0.000000 30 C 2.445902 2.787420 2.382914 1.391446 0.000000 31 C 1.396808 2.381131 2.724198 2.396843 1.385672 32 H 5.636925 5.627085 6.450950 7.214599 7.223130 33 H 3.154226 3.673398 4.085490 4.082824 3.611009 34 H 3.195450 3.613274 4.998385 5.880017 5.635168 35 H 2.766509 4.044641 5.002926 5.060499 4.107160 36 H 7.302865 8.312055 9.600898 10.034572 9.222841 37 H 8.330404 9.135894 10.506578 11.156610 10.515797 38 H 10.042863 10.619373 12.005164 12.838625 12.375873 39 H 8.133082 8.164380 9.447688 10.584874 10.568677 40 H 5.885601 6.110530 7.450474 8.463683 8.309035 41 H 2.147605 1.082777 2.148363 3.405995 3.870108 42 H 3.913270 3.407249 2.149126 1.084157 2.164611 43 H 3.413228 3.871336 3.380736 2.164545 1.084441 44 H 2.742906 3.992813 4.932336 4.989755 4.055013 45 H 3.462470 4.490836 5.716594 6.140620 5.435600 46 H 3.322079 3.652075 4.732018 5.437047 5.220076 47 H 4.007908 4.727452 5.639533 5.960424 5.405812 48 H 2.667006 3.193918 3.929315 4.235519 3.845757 31 32 33 34 35 31 C 0.000000 32 H 6.483700 0.000000 33 H 3.109137 4.163145 0.000000 34 H 4.433625 5.028372 4.969330 0.000000 35 H 2.835429 7.123999 4.779648 3.472671 0.000000 36 H 7.862920 8.742991 8.556128 5.210298 5.210164 37 H 9.138113 8.347426 9.254971 5.622517 6.812270 38 H 11.029585 9.071456 10.868566 7.012543 8.937789 39 H 9.429842 7.320360 9.453374 5.007817 8.085607 40 H 7.120407 6.423219 7.549940 2.738597 5.634160 41 H 3.369760 5.287682 4.232179 3.175269 4.524319 42 H 3.390691 7.997421 4.850295 6.934384 6.067401 43 H 2.136565 8.012291 4.117381 6.555952 4.579453 44 H 2.809456 5.155663 2.682825 3.640813 2.560642 45 H 4.107168 4.598924 3.789604 2.554028 3.020209 46 H 4.246079 7.419658 6.250364 2.646428 3.063027 47 H 4.428235 8.597356 6.833299 3.873576 2.513846 48 H 3.063850 7.890276 5.736586 3.743220 2.475797 36 37 38 39 40 36 H 0.000000 37 H 2.315485 0.000000 38 H 4.713259 2.457000 0.000000 39 H 6.300573 4.960044 4.306566 0.000000 40 H 4.761966 4.301216 4.959124 2.472266 0.000000 41 H 8.206067 8.797664 10.077906 7.314789 5.417945 42 H 11.097517 12.239896 13.910289 11.560414 9.482442 43 H 9.737751 11.164645 13.128506 11.533974 9.231568 44 H 6.040978 7.088896 9.033860 8.276540 6.093613 45 H 4.834424 5.504814 7.313735 6.644574 4.579799 46 H 5.803233 6.885310 8.469847 6.404642 4.065338 47 H 5.368585 6.975187 8.883928 7.576318 5.184614 48 H 6.700821 8.116232 9.934721 8.108579 5.720916 41 42 43 44 45 41 H 0.000000 42 H 4.291606 0.000000 43 H 4.954102 2.522335 0.000000 44 H 4.478345 5.989817 4.534087 0.000000 45 H 4.567038 7.199815 6.086898 1.771932 0.000000 46 H 3.492606 6.391685 6.054932 4.766488 4.407724 47 H 4.896186 6.874051 5.985250 4.909208 4.822508 48 H 3.558545 5.131952 4.541523 4.415323 4.737435 46 47 48 46 H 0.000000 47 H 1.775460 0.000000 48 H 1.774958 1.770934 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293673 0.0726271 0.0656428 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.0242571245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000932 0.000058 0.000106 Rot= 1.000000 0.000003 -0.000013 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2078 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1331 708. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20930597 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000037198 -0.000014910 0.000005434 2 9 -0.000041940 0.000081209 -0.000045413 3 9 0.000044859 -0.000020035 -0.000025391 4 8 0.000046766 0.000021909 0.000087554 5 7 0.000048055 0.000010917 0.000025774 6 7 -0.000006610 0.000025468 0.000021024 7 7 0.000059639 0.000071356 0.000024879 8 7 -0.000165340 -0.000180229 0.000119127 9 7 0.000012153 -0.000063837 0.000031087 10 6 0.000003564 -0.000018311 -0.000040148 11 6 -0.000016054 0.000042557 -0.000037127 12 6 -0.000035019 0.000068513 0.000051382 13 6 0.000032442 0.000016861 -0.000106804 14 6 -0.000083745 -0.000079611 0.000098795 15 6 -0.000049991 -0.000025300 -0.000010719 16 6 -0.000054678 -0.000040257 0.000036059 17 6 -0.000030832 0.000042088 0.000020926 18 6 -0.000021199 -0.000014568 -0.000076295 19 6 -0.000001046 0.000097950 -0.000050543 20 6 -0.000014195 -0.000001215 -0.000012719 21 6 -0.000012174 0.000007325 0.000032844 22 6 -0.000018789 -0.000004140 0.000033781 23 6 -0.000005920 -0.000039228 0.000000448 24 6 0.000025285 -0.000019539 -0.000014559 25 6 0.000026084 -0.000010389 -0.000020684 26 6 -0.000036028 0.000087617 -0.000051688 27 6 -0.000004626 0.000001910 0.000005205 28 6 -0.000023287 0.000013587 0.000006159 29 6 -0.000021366 0.000007882 0.000016001 30 6 -0.000010971 0.000019416 0.000008426 31 6 0.000055459 -0.000126744 -0.000041474 32 1 -0.000002452 -0.000005220 -0.000002992 33 1 0.000011266 0.000026266 0.000024411 34 1 0.000321924 0.000049092 -0.000076333 35 1 0.000007926 -0.000073912 0.000034572 36 1 -0.000009213 0.000011257 -0.000001990 37 1 0.000010057 -0.000015056 0.000008200 38 1 -0.000009004 -0.000001099 -0.000002160 39 1 -0.000002727 -0.000003260 -0.000010217 40 1 -0.000004728 -0.000008797 0.000022214 41 1 -0.000006059 0.000001422 -0.000015463 42 1 0.000002603 0.000002021 -0.000005800 43 1 0.000004397 0.000001079 0.000002880 44 1 0.000033350 0.000026115 -0.000012280 45 1 0.000005845 0.000054593 -0.000047848 46 1 -0.000024720 -0.000025996 -0.000028118 47 1 0.000001099 0.000014182 0.000005370 48 1 -0.000002864 -0.000010941 0.000014212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321924 RMS 0.000050858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000706522 RMS 0.000111969 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= -1.21D-06 DEPred=-1.41D-06 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 4.74D-03 DXNew= 1.2570D-01 1.4221D-02 Trust test= 8.55D-01 RLast= 4.74D-03 DXMaxT set to 7.47D-02 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00236 0.00311 0.00550 0.00695 0.00845 Eigenvalues --- 0.00928 0.01166 0.01229 0.01518 0.01575 Eigenvalues --- 0.01718 0.01791 0.01943 0.02058 0.02066 Eigenvalues --- 0.02111 0.02134 0.02139 0.02162 0.02173 Eigenvalues --- 0.02174 0.02190 0.02203 0.02208 0.02210 Eigenvalues --- 0.02227 0.02230 0.02238 0.02246 0.02255 Eigenvalues --- 0.02260 0.02324 0.02426 0.02478 0.02498 Eigenvalues --- 0.02917 0.04139 0.04408 0.05004 0.05124 Eigenvalues --- 0.05388 0.05559 0.05609 0.05900 0.06158 Eigenvalues --- 0.06911 0.07488 0.08428 0.09585 0.12719 Eigenvalues --- 0.15505 0.15706 0.15835 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16007 0.16015 0.16032 0.16228 0.16822 Eigenvalues --- 0.18538 0.18877 0.20749 0.21797 0.22026 Eigenvalues --- 0.22264 0.22764 0.22913 0.23418 0.23594 Eigenvalues --- 0.23795 0.23947 0.24574 0.24931 0.24986 Eigenvalues --- 0.25000 0.25007 0.25145 0.25697 0.25748 Eigenvalues --- 0.25930 0.27190 0.28993 0.29194 0.29776 Eigenvalues --- 0.30171 0.31873 0.33299 0.34336 0.34427 Eigenvalues --- 0.34507 0.34560 0.34589 0.34771 0.35325 Eigenvalues --- 0.35402 0.35415 0.35448 0.35483 0.35491 Eigenvalues --- 0.35653 0.35768 0.35821 0.35897 0.35996 Eigenvalues --- 0.37747 0.38811 0.40990 0.41622 0.42345 Eigenvalues --- 0.42825 0.43046 0.45083 0.45395 0.46165 Eigenvalues --- 0.46591 0.46646 0.46866 0.46934 0.47451 Eigenvalues --- 0.47631 0.47992 0.48213 0.49768 0.52070 Eigenvalues --- 0.52278 0.53371 0.54130 0.56094 0.59230 Eigenvalues --- 0.63093 0.63758 1.25970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.48203212D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02537 -0.04186 0.01711 0.11501 -0.04990 RFO-DIIS coefs: 2.89517 -0.93913 -0.69117 -0.50615 -0.82444 Iteration 1 RMS(Cart)= 0.00053093 RMS(Int)= 0.00000912 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28274 0.00006 -0.00012 0.00004 -0.00007 3.28267 R2 3.24047 -0.00005 0.00005 -0.00009 -0.00004 3.24042 R3 2.55954 0.00003 0.00005 -0.00003 0.00002 2.55955 R4 2.54097 0.00006 -0.00005 0.00000 -0.00005 2.54092 R5 2.65276 0.00026 -0.00003 0.00008 0.00005 2.65281 R6 1.84899 -0.00015 0.00004 0.00003 0.00007 1.84906 R7 2.55206 -0.00000 -0.00003 -0.00003 -0.00006 2.55200 R8 2.54287 0.00010 0.00003 0.00005 0.00007 2.54294 R9 2.73257 0.00016 -0.00012 0.00015 0.00003 2.73260 R10 2.49781 0.00002 0.00002 -0.00001 0.00000 2.49782 R11 2.56656 -0.00000 -0.00004 0.00008 0.00003 2.56660 R12 2.49872 0.00005 -0.00006 0.00002 -0.00004 2.49868 R13 2.46627 0.00001 -0.00001 0.00009 0.00008 2.46636 R14 2.60535 0.00000 -0.00006 0.00002 -0.00004 2.60531 R15 2.19804 0.00005 -0.00004 0.00006 0.00003 2.19807 R16 2.04455 -0.00000 -0.00001 -0.00000 -0.00001 2.04454 R17 2.04290 -0.00001 0.00002 -0.00004 -0.00002 2.04288 R18 2.93672 0.00024 -0.00010 0.00027 0.00017 2.93689 R19 2.06191 -0.00001 0.00005 -0.00010 -0.00005 2.06186 R20 2.06217 -0.00006 0.00007 -0.00010 -0.00003 2.06214 R21 2.95841 0.00066 -0.00019 0.00043 0.00024 2.95865 R22 2.88132 0.00016 0.00001 0.00017 0.00018 2.88150 R23 2.89968 0.00005 0.00002 0.00001 0.00003 2.89970 R24 2.84306 0.00022 -0.00013 0.00011 -0.00002 2.84304 R25 2.06636 -0.00006 0.00006 -0.00012 -0.00006 2.06630 R26 2.06446 -0.00001 -0.00000 0.00001 0.00001 2.06447 R27 2.06547 -0.00001 0.00003 -0.00007 -0.00004 2.06543 R28 2.06497 -0.00002 -0.00002 0.00002 -0.00000 2.06497 R29 2.59229 0.00001 0.00003 0.00001 0.00003 2.59232 R30 2.04202 0.00000 -0.00001 0.00002 0.00000 2.04202 R31 2.77676 0.00004 -0.00002 0.00004 0.00002 2.77678 R32 2.70058 -0.00002 0.00008 -0.00015 -0.00007 2.70051 R33 2.65157 0.00005 -0.00008 0.00015 0.00008 2.65164 R34 2.65044 0.00003 -0.00011 0.00018 0.00007 2.65051 R35 2.61765 0.00001 0.00002 -0.00004 -0.00002 2.61762 R36 2.05046 -0.00001 0.00002 -0.00004 -0.00002 2.05044 R37 2.65092 0.00004 -0.00009 0.00017 0.00008 2.65101 R38 2.04968 -0.00000 -0.00000 0.00000 0.00000 2.04968 R39 2.64914 0.00001 -0.00006 0.00009 0.00003 2.64918 R40 2.61954 -0.00000 0.00003 -0.00005 -0.00002 2.61952 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 2.63788 0.00003 -0.00004 0.00005 0.00002 2.63790 R44 2.63959 0.00004 0.00001 0.00000 0.00002 2.63960 R45 2.62040 0.00001 -0.00000 0.00004 0.00003 2.62044 R46 2.04615 -0.00001 -0.00001 0.00002 0.00001 2.04616 R47 2.61984 -0.00001 -0.00003 0.00006 0.00002 2.61987 R48 2.62945 -0.00002 0.00003 -0.00005 -0.00002 2.62943 R49 2.04876 0.00001 -0.00001 0.00003 0.00002 2.04878 R50 2.61854 -0.00000 -0.00002 0.00001 -0.00001 2.61853 R51 2.04930 -0.00000 0.00001 -0.00002 -0.00001 2.04929 A1 1.56442 0.00006 -0.00007 0.00005 -0.00002 1.56441 A2 1.85286 0.00050 0.00028 0.00006 0.00034 1.85320 A3 1.91341 -0.00004 0.00001 0.00002 0.00003 1.91344 A4 2.11131 -0.00000 0.00013 -0.00010 0.00003 2.11134 A5 2.25800 0.00004 -0.00011 0.00009 -0.00004 2.25796 A6 1.78772 0.00003 -0.00004 -0.00001 -0.00005 1.78768 A7 1.78495 -0.00003 -0.00001 -0.00004 -0.00005 1.78490 A8 1.96106 0.00004 -0.00001 -0.00010 -0.00011 1.96095 A9 2.01019 0.00003 0.00003 0.00003 0.00006 2.01025 A10 2.12153 -0.00002 -0.00001 -0.00005 -0.00006 2.12147 A11 2.15144 -0.00001 -0.00002 0.00002 -0.00000 2.15144 A12 1.92850 0.00001 0.00002 -0.00000 0.00000 1.92850 A13 2.14598 0.00001 0.00008 -0.00013 -0.00007 2.14591 A14 2.20865 -0.00003 -0.00004 0.00013 0.00007 2.20872 A15 1.96834 0.00017 0.00008 -0.00003 0.00005 1.96839 A16 1.89870 -0.00010 -0.00014 0.00016 0.00003 1.89873 A17 1.85809 -0.00005 0.00003 0.00009 0.00012 1.85822 A18 1.92910 -0.00001 -0.00009 0.00003 -0.00006 1.92903 A19 1.91216 -0.00004 0.00002 -0.00003 -0.00001 1.91216 A20 1.89490 0.00002 0.00010 -0.00023 -0.00013 1.89477 A21 1.91741 -0.00011 -0.00004 0.00008 0.00002 1.91744 A22 1.92485 0.00031 -0.00001 0.00005 0.00002 1.92487 A23 1.87273 -0.00011 0.00015 -0.00003 0.00013 1.87286 A24 1.90667 0.00005 -0.00011 0.00013 0.00002 1.90669 A25 1.91507 0.00006 0.00005 -0.00023 -0.00017 1.91489 A26 1.92695 -0.00020 -0.00002 -0.00001 -0.00002 1.92693 A27 1.94674 -0.00009 0.00013 -0.00013 -0.00001 1.94672 A28 1.92642 0.00071 -0.00022 0.00014 -0.00009 1.92634 A29 1.88495 -0.00024 -0.00006 0.00018 0.00013 1.88508 A30 1.91117 -0.00038 -0.00013 0.00027 0.00011 1.91128 A31 1.90255 0.00013 0.00017 -0.00017 -0.00001 1.90255 A32 1.89087 -0.00014 0.00017 -0.00031 -0.00014 1.89073 A33 1.92416 0.00007 -0.00005 0.00010 0.00005 1.92421 A34 1.92628 -0.00003 0.00007 -0.00009 -0.00002 1.92627 A35 1.93090 0.00000 0.00003 -0.00005 -0.00004 1.93086 A36 1.89650 -0.00002 -0.00003 0.00004 0.00002 1.89652 A37 1.89604 -0.00003 -0.00003 0.00006 0.00001 1.89605 A38 1.88907 0.00000 0.00005 -0.00006 -0.00002 1.88904 A39 1.98164 -0.00008 0.00012 -0.00000 0.00008 1.98172 A40 2.14404 -0.00032 0.00027 -0.00010 0.00010 2.14414 A41 2.15723 0.00040 -0.00022 0.00010 -0.00018 2.15705 A42 1.92828 -0.00003 0.00006 -0.00005 -0.00000 1.92828 A43 2.10569 0.00000 -0.00004 -0.00003 -0.00007 2.10562 A44 2.24897 0.00003 -0.00001 0.00007 0.00006 2.24903 A45 1.98927 0.00002 -0.00005 0.00011 0.00005 1.98932 A46 2.08910 -0.00001 0.00000 -0.00003 -0.00003 2.08907 A47 2.20474 -0.00000 0.00005 -0.00007 -0.00002 2.20472 A48 2.11472 0.00005 0.00002 -0.00006 -0.00003 2.11469 A49 2.09396 -0.00003 0.00003 -0.00003 -0.00000 2.09395 A50 2.07451 -0.00001 -0.00005 0.00009 0.00004 2.07455 A51 2.10884 -0.00000 0.00004 -0.00006 -0.00002 2.10882 A52 2.09848 0.00002 -0.00006 0.00010 0.00004 2.09851 A53 2.07571 -0.00001 0.00003 -0.00004 -0.00002 2.07569 A54 2.09040 -0.00001 0.00006 -0.00010 -0.00004 2.09036 A55 2.09922 -0.00001 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0.00045 0.00010 -1.10213 D62 0.98808 0.00001 -0.00024 0.00029 0.00004 0.98811 D63 2.38119 -0.00007 -0.00038 0.00033 -0.00006 2.38113 D64 -0.78768 -0.00019 -0.00003 0.00003 -0.00001 -0.78769 D65 -1.75238 0.00004 -0.00052 0.00045 -0.00006 -1.75244 D66 1.36193 -0.00008 -0.00016 0.00015 -0.00001 1.36192 D67 0.32067 -0.00010 -0.00030 0.00022 -0.00009 0.32058 D68 -2.84820 -0.00023 0.00005 -0.00008 -0.00004 -2.84824 D69 -0.01395 0.00005 0.00007 0.00016 0.00023 -0.01371 D70 3.14111 0.00007 -0.00003 0.00018 0.00015 3.14126 D71 3.10320 -0.00000 0.00005 -0.00014 -0.00009 3.10311 D72 -0.02493 0.00002 -0.00005 -0.00012 -0.00017 -0.02510 D73 2.86012 0.00002 0.00010 -0.00010 -0.00000 2.86012 D74 -0.28161 -0.00000 0.00009 -0.00011 -0.00002 -0.28163 D75 -0.29564 -0.00000 0.00020 -0.00011 0.00009 -0.29555 D76 2.84581 -0.00002 0.00020 -0.00012 0.00007 2.84589 D77 3.13131 -0.00002 0.00001 -0.00001 -0.00001 3.13130 D78 -0.02971 -0.00001 -0.00007 0.00013 0.00006 -0.02964 D79 -0.01014 0.00000 0.00001 -0.00000 0.00000 -0.01014 D80 3.11202 0.00001 -0.00007 0.00015 0.00008 3.11210 D81 -3.13450 0.00002 0.00001 -0.00001 -0.00000 -3.13450 D82 -0.00160 0.00001 0.00006 -0.00012 -0.00007 -0.00167 D83 0.00695 -0.00000 0.00000 -0.00002 -0.00002 0.00694 D84 3.13985 -0.00001 0.00005 -0.00013 -0.00008 3.13977 D85 0.00642 0.00000 -0.00002 0.00007 0.00005 0.00646 D86 3.13818 0.00000 -0.00003 0.00008 0.00004 3.13822 D87 -3.11600 -0.00001 0.00004 -0.00008 -0.00003 -3.11603 D88 0.01576 -0.00000 0.00003 -0.00007 -0.00003 0.01573 D89 3.13843 0.00000 0.00002 -0.00010 -0.00009 3.13834 D90 0.00061 -0.00000 0.00003 -0.00011 -0.00008 0.00053 D91 0.00663 -0.00000 0.00003 -0.00011 -0.00008 0.00655 D92 -3.13119 -0.00001 0.00004 -0.00012 -0.00008 -3.13127 D93 -3.14156 -0.00000 -0.00000 0.00008 0.00007 -3.14149 D94 0.00367 0.00000 -0.00004 0.00011 0.00007 0.00374 D95 -0.00375 0.00000 -0.00002 0.00009 0.00007 -0.00368 D96 3.14149 0.00001 -0.00006 0.00012 0.00006 3.14155 D97 -0.00010 -0.00000 -0.00000 -0.00002 -0.00002 -0.00012 D98 -3.13296 0.00001 -0.00004 0.00009 0.00005 -3.13291 D99 3.13784 -0.00000 0.00003 -0.00005 -0.00001 3.13783 D100 0.00498 0.00000 -0.00000 0.00006 0.00005 0.00503 D101 -3.12768 -0.00001 0.00007 -0.00009 -0.00003 -3.12772 D102 0.01404 -0.00000 -0.00005 0.00010 0.00005 0.01409 D103 0.00013 0.00001 -0.00013 0.00021 0.00007 0.00021 D104 -3.14133 0.00001 -0.00025 0.00040 0.00016 -3.14117 D105 -0.01211 0.00003 -0.00019 0.00034 0.00014 -0.01197 D106 3.12823 0.00000 0.00001 -0.00000 -0.00001 3.12822 D107 -3.13958 0.00001 -0.00001 0.00003 0.00003 -3.13954 D108 0.00076 -0.00001 0.00019 -0.00031 -0.00012 0.00064 D109 3.14075 0.00000 0.00004 -0.00003 0.00001 3.14077 D110 -0.00077 0.00000 0.00001 -0.00002 -0.00001 -0.00078 D111 -0.00097 -0.00000 0.00013 -0.00022 -0.00008 -0.00105 D112 3.14069 -0.00000 0.00010 -0.00021 -0.00010 3.14059 D113 -3.14101 -0.00000 0.00004 -0.00008 -0.00004 -3.14105 D114 0.00065 -0.00000 -0.00002 -0.00001 -0.00002 0.00063 D115 0.00051 -0.00000 0.00007 -0.00009 -0.00002 0.00049 D116 -3.14101 -0.00000 0.00001 -0.00002 -0.00000 -3.14102 D117 0.00037 -0.00000 -0.00002 -0.00001 -0.00002 0.00034 D118 -3.14051 -0.00000 -0.00001 -0.00000 -0.00001 -3.14052 D119 -3.14130 -0.00000 0.00002 -0.00007 -0.00004 -3.14133 D120 0.00101 -0.00000 0.00003 -0.00007 -0.00003 0.00098 D121 3.13934 -0.00001 0.00007 -0.00012 -0.00006 3.13928 D122 -0.00102 0.00001 -0.00011 0.00021 0.00010 -0.00093 D123 -0.00296 -0.00001 0.00006 -0.00013 -0.00006 -0.00302 D124 3.13987 0.00001 -0.00012 0.00021 0.00009 3.13995 Item Value Threshold Converged? Maximum Force 0.000707 0.000002 NO RMS Force 0.000112 0.000001 NO Maximum Displacement 0.003524 0.000006 NO RMS Displacement 0.000531 0.000004 NO Predicted change in Energy=-7.042533D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979561 7.946996 6.684715 2 9 0 -1.994640 10.824998 2.798777 3 9 0 2.383841 9.356892 -0.044169 4 8 0 1.071656 8.411197 4.471430 5 7 0 1.118724 11.187579 5.103847 6 7 0 2.121514 10.906128 5.963463 7 7 0 2.711363 12.602386 4.587190 8 7 0 -0.495078 7.381761 6.484562 9 7 0 3.787165 4.261851 11.979505 10 6 0 3.049671 11.779760 5.613591 11 6 0 1.487943 12.196109 4.293065 12 6 0 -0.109691 10.424819 5.118085 13 6 0 -0.060715 9.187591 4.178828 14 6 0 -1.363750 8.341336 4.371723 15 6 0 -1.386110 7.121414 3.441213 16 6 0 -1.485653 7.885788 5.800378 17 6 0 -2.192659 7.252184 8.040598 18 6 0 -0.868851 7.024113 7.762497 19 6 0 2.998165 4.732482 11.266103 20 6 0 0.124344 6.441203 8.675155 21 6 0 -0.110155 6.374848 10.057020 22 6 0 0.825776 5.812875 10.909641 23 6 0 2.027750 5.309586 10.390074 24 6 0 2.277566 5.377485 9.012299 25 6 0 1.331820 5.938720 8.168436 26 6 0 0.065737 9.646241 2.730126 27 6 0 1.180774 9.285990 1.971514 28 6 0 1.297367 9.720224 0.659754 29 6 0 0.336905 10.512916 0.050505 30 6 0 -0.780210 10.879507 0.794651 31 6 0 -0.894609 10.445507 2.105616 32 1 0 4.002775 11.827852 6.123337 33 1 0 0.842696 12.599696 3.525317 34 1 0 0.884474 7.965869 5.322354 35 1 0 -2.219712 8.981271 4.140598 36 1 0 -2.742825 7.034255 8.944756 37 1 0 -1.024581 6.781594 10.476198 38 1 0 0.636634 5.769045 11.976768 39 1 0 3.207043 4.988333 8.610574 40 1 0 1.520802 5.984275 7.101785 41 1 0 1.950719 8.666798 2.414460 42 1 0 0.461583 10.833246 -0.977726 43 1 0 -1.564077 11.497299 0.370519 44 1 0 -0.935058 11.082663 4.841514 45 1 0 -0.257702 10.095963 6.148011 46 1 0 -0.507553 6.496146 3.616333 47 1 0 -2.282812 6.522723 3.620375 48 1 0 -1.388164 7.435495 2.394591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.934924 0.000000 3 F 8.719620 5.422986 0.000000 4 O 4.639664 4.245748 4.796540 0.000000 5 N 5.458614 3.890738 5.608387 2.847888 0.000000 6 N 5.941181 5.192739 6.209716 3.090799 1.350460 7 N 7.645841 5.338913 5.664802 4.502011 2.192057 8 N 2.555819 5.262088 7.403624 2.750836 4.358323 9 N 9.348994 12.680297 13.133830 8.997903 10.117360 10 C 7.224198 5.854898 6.190627 4.069925 2.083045 11 C 6.613134 4.030041 5.260740 3.811911 1.345668 12 C 4.102450 3.015354 5.831555 2.422482 1.446032 13 C 4.042055 2.885430 4.882440 1.403805 2.499337 14 C 2.848910 3.006785 5.880126 2.438448 3.847048 15 C 3.706883 3.807830 5.599802 2.960659 5.056901 16 C 1.737113 4.231740 7.162112 2.929503 4.262600 17 C 1.714758 6.346723 9.525628 4.973734 5.922592 18 C 2.543310 6.352373 8.773021 4.064566 5.324784 19 C 8.188738 11.564707 12.234574 7.963163 9.119977 20 C 3.982900 7.631485 9.467480 4.738099 6.022551 21 C 4.698679 8.719931 10.823429 6.061535 7.014731 22 C 6.073307 9.942949 11.617812 6.947107 7.917102 23 C 6.764524 10.209171 11.197361 6.750145 7.957470 24 C 6.297414 9.302419 9.892754 5.592595 7.097613 25 C 4.982230 7.985880 8.957539 4.455186 6.081746 26 C 5.272576 2.374728 3.626850 2.359947 3.019777 27 C 6.427718 3.624385 2.348483 2.650801 3.664887 28 C 7.598461 4.078389 1.344598 4.036505 4.683482 29 C 7.848289 3.617526 2.352723 4.949915 5.157778 30 C 6.937552 2.343999 3.610151 4.800069 4.719112 31 C 5.617627 1.354457 4.068770 3.688047 3.686946 32 H 8.008072 6.930180 6.838473 4.795184 3.125230 33 H 6.799931 3.424600 5.062819 4.300125 2.135889 34 H 4.097213 4.778321 5.743049 0.978482 3.237597 35 H 2.849496 2.291390 6.232661 3.356716 4.115920 36 H 2.448862 7.259653 10.605570 6.037953 6.849397 37 H 4.422155 8.731146 11.354630 6.565597 7.271081 38 H 6.769502 10.803785 12.666029 7.968709 8.765271 39 H 7.122970 9.741722 9.729673 5.779999 7.422187 40 H 4.927422 7.369315 7.948838 3.607000 5.588184 41 H 6.562077 4.513467 2.590112 2.251490 3.778803 42 H 8.881718 4.505005 2.597350 5.994315 6.127227 43 H 7.380876 2.556133 4.509919 5.769626 5.449563 44 H 4.172504 2.315573 6.153314 3.361636 2.073124 45 H 3.509221 3.842631 6.772523 2.723335 2.043637 46 H 4.198900 4.649600 5.472047 2.625360 5.183341 47 H 3.450246 4.389492 6.575640 3.942472 5.960874 48 H 4.604275 3.466974 4.885421 3.363922 5.263335 6 7 8 9 10 6 N 0.000000 7 N 2.262596 0.000000 8 N 4.420323 6.413752 0.000000 9 N 9.116665 11.196794 7.633207 0.000000 10 C 1.321787 1.358185 5.715438 9.878650 0.000000 11 C 2.203563 1.322243 5.649157 11.283626 2.087134 12 C 2.434050 3.603054 3.357974 10.012330 3.473178 13 C 3.301577 4.417239 2.960760 9.995982 4.295624 14 C 4.610732 5.899959 2.477795 10.052486 5.730906 15 C 5.743625 6.938559 3.181775 10.384715 6.789372 16 C 4.707515 6.429080 1.305140 8.894782 5.980558 17 C 6.023112 8.037420 2.306473 7.759857 7.339710 18 C 5.220043 7.349670 1.378672 6.862342 6.526009 19 C 8.185378 10.325964 6.487261 1.163167 9.034250 20 C 5.592630 7.833537 2.463135 5.393010 6.814023 21 C 6.501542 8.755697 3.731554 4.832164 7.677346 22 C 7.216983 9.467116 4.877231 3.510002 8.282365 23 C 7.136173 9.344824 5.090343 2.592215 8.106927 24 C 6.315509 8.483453 4.253720 3.511102 7.289478 25 C 5.491872 7.689792 2.873214 4.833721 6.602726 26 C 4.033361 4.380276 4.420201 11.331006 4.665848 27 C 4.409704 4.492544 5.177081 11.497614 4.793369 28 C 5.496809 5.072573 6.527607 12.811311 5.643825 29 C 6.188902 5.530411 7.203708 13.902559 6.317588 30 C 5.927674 5.435323 6.685104 13.775167 6.220983 31 C 4.918552 4.879895 5.359229 12.555887 5.444582 32 H 2.101019 2.151138 6.334737 9.570035 1.081924 33 H 3.232353 2.149302 6.146024 12.233677 3.147050 34 H 3.253676 5.037389 1.896068 8.152486 4.395301 35 H 5.086664 6.134119 3.320687 10.945500 6.145539 36 H 6.895020 8.929761 3.350474 7.716003 8.195700 37 H 6.875643 9.084015 4.071085 5.635774 8.076271 38 H 8.047008 10.276426 5.834891 3.492491 9.079729 39 H 6.573117 8.625956 4.894296 3.494855 7.424968 40 H 5.087363 7.179138 2.529368 5.647593 6.175744 41 H 4.199903 4.559407 4.919245 10.689536 4.597028 42 H 7.137281 6.257767 8.277300 14.904112 7.144197 43 H 6.724142 6.105810 7.447277 14.688637 6.989726 44 H 3.260761 3.958614 4.073066 10.944121 4.118266 45 H 2.520137 4.187322 2.745270 9.187172 3.749599 46 H 5.645259 6.970664 3.001868 9.663298 6.675288 47 H 6.640963 7.927094 3.483893 10.575028 7.748854 48 H 6.090975 6.950567 4.186688 11.345776 6.994926 11 12 13 14 15 11 C 0.000000 12 C 2.523997 0.000000 13 C 3.385642 1.554135 0.000000 14 C 4.795583 2.543742 1.565649 0.000000 15 C 5.893926 3.918371 2.563169 1.534457 0.000000 16 C 5.449141 2.967402 2.520826 1.504473 2.481901 17 C 7.213406 4.790141 4.817079 3.915864 4.671398 18 C 6.658902 4.374248 4.263380 3.671152 4.353220 19 C 10.325200 8.936420 8.912587 8.920909 9.282121 20 C 7.360778 5.345720 5.271987 4.934011 5.489837 21 C 8.346506 6.387124 6.516679 6.145013 6.778962 22 C 9.217549 7.462389 7.581452 7.343808 7.898236 23 C 9.213528 7.650369 7.614472 7.544159 7.951341 24 C 8.329965 6.807312 6.583837 6.601405 6.892083 25 C 7.361915 5.613170 5.330224 5.239627 5.579654 26 C 3.311688 2.517798 1.524824 2.537923 2.998042 27 C 3.735337 3.586522 2.534406 3.623254 3.665283 28 C 4.400827 4.727894 3.809458 4.770910 4.657400 29 C 4.707159 5.087983 4.354037 5.126490 5.095877 30 C 4.372283 4.398683 3.851351 4.424734 4.636234 31 C 3.677785 3.113116 2.564360 3.127757 3.615935 32 H 3.132074 4.459979 5.221498 6.635024 7.640971 33 H 1.081048 2.859028 3.589664 4.870157 5.914915 34 H 4.395286 2.660174 1.921884 2.469653 3.067140 35 H 4.909698 2.737060 2.169170 1.093438 2.154786 36 H 8.135254 5.750890 5.877468 4.952064 5.668973 37 H 8.594236 6.543661 6.809899 6.309711 7.052460 38 H 10.053416 8.323147 8.542870 8.273750 8.875590 39 H 8.576026 7.263167 6.924766 7.078322 7.236669 40 H 6.817394 5.129523 4.615854 4.618400 4.810718 41 H 4.024842 3.826946 2.725818 3.862966 3.817965 42 H 5.540040 6.136128 5.437925 6.177220 6.059595 43 H 5.018918 5.079846 4.700859 5.099987 5.348758 44 H 2.722405 1.091091 2.189732 2.814135 4.225611 45 H 3.301320 1.091239 2.177527 2.730798 4.177081 46 H 6.076969 4.224692 2.785667 2.169888 1.092469 47 H 6.845321 4.710833 3.514415 2.171763 1.092980 48 H 5.877044 4.241223 2.831160 2.174901 1.092735 16 17 18 19 20 16 C 0.000000 17 C 2.433084 0.000000 18 C 2.229987 1.371796 0.000000 19 C 7.740938 6.610404 5.699179 0.000000 20 C 3.597675 2.535519 1.469410 4.229845 0.000000 21 C 4.721646 3.028614 2.502399 3.717647 1.403190 22 C 5.978649 4.406129 3.774039 2.452262 2.424815 23 C 6.328201 5.206302 4.270136 1.429049 2.800796 24 C 5.547057 4.943846 3.764748 2.452534 2.425186 25 C 4.163764 3.763441 2.487130 3.718502 1.402588 26 C 3.864253 6.247638 5.750980 10.276530 6.754190 27 C 4.871406 7.235343 6.546185 10.508412 7.358509 28 C 6.126693 8.529265 7.900030 11.843349 8.739257 29 C 6.579100 8.992922 8.549878 12.895168 9.539844 30 C 5.875143 8.225341 7.963843 12.716656 9.089505 31 C 4.533515 6.863400 6.611120 11.476361 7.760899 32 H 6.765132 7.937004 7.035304 8.820519 7.111258 33 H 5.728703 7.628697 7.209037 11.245393 8.060018 34 H 2.419178 4.167367 3.148865 7.088768 3.760808 35 H 2.119857 4.266201 4.332834 9.800575 5.701645 36 H 3.491805 1.080591 2.215766 6.606495 2.940247 37 H 4.826503 2.741899 2.728963 4.583154 2.163250 38 H 6.865311 5.069323 4.647769 2.675134 3.408062 39 H 6.189818 5.882745 4.634280 2.675990 3.408524 40 H 3.787899 4.034694 2.688539 4.592508 2.152759 41 H 4.887030 7.128965 6.264973 9.743078 6.890952 42 H 7.643424 10.059780 9.626580 13.912761 10.610461 43 H 6.521697 8.788984 8.667992 13.612148 9.868225 44 H 3.382689 5.146676 5.000836 9.852430 6.112470 45 H 2.552173 3.925943 3.523682 8.097065 4.459785 46 H 2.767279 4.794298 4.195231 8.597648 5.098431 47 H 2.691806 4.480916 4.405434 9.463130 5.599272 48 H 3.436808 5.705980 5.408636 10.259137 6.536191 21 22 23 24 25 21 C 0.000000 22 C 1.385187 0.000000 23 C 2.411710 1.402852 0.000000 24 C 2.790589 2.428408 1.401885 0.000000 25 C 2.415833 2.790363 2.411598 1.386191 0.000000 26 C 8.025978 9.065143 9.018364 7.910763 6.702529 27 C 8.690031 9.595763 9.348866 8.127239 7.044776 28 C 10.073791 10.979524 10.708236 9.464945 8.407215 29 C 10.837611 11.842728 11.697875 10.509642 9.370908 30 C 10.321453 11.426415 11.444684 10.351424 9.123856 31 C 8.967188 10.096131 10.175958 9.135087 7.875652 32 H 7.881961 8.317571 8.037012 7.275279 6.782205 33 H 9.073026 10.029430 10.083400 9.182928 8.134273 34 H 5.092906 5.988039 5.834784 4.717641 3.522731 35 H 6.800568 8.070544 8.401081 7.546275 6.172032 36 H 2.933070 4.252935 5.274639 5.287133 4.290175 37 H 1.085048 2.133099 3.389831 3.875397 3.404238 38 H 2.147120 1.084646 2.159608 3.410873 3.874980 39 H 3.875362 3.411160 2.158832 1.084781 2.148298 40 H 3.397938 3.874559 3.394856 2.142651 1.084220 41 H 8.240689 9.032080 8.653740 7.379559 6.397943 42 H 11.915108 12.909154 12.735406 11.526653 10.409898 43 H 11.053583 12.210535 12.311804 11.264578 10.004576 44 H 7.074284 8.227598 8.537750 7.763083 6.532021 45 H 5.398965 6.495528 6.791745 6.074189 4.887879 46 H 6.454075 7.445601 7.329342 6.174524 4.941220 47 H 6.795050 7.956167 8.116740 7.154122 5.838791 48 H 7.840351 8.946536 8.950738 7.840093 6.555603 26 27 28 29 30 26 C 0.000000 27 C 1.395915 0.000000 28 C 2.410150 1.386675 0.000000 29 C 2.829315 2.430584 1.386374 0.000000 30 C 2.445942 2.787429 2.382952 1.391433 0.000000 31 C 1.396819 2.381109 2.724208 2.396800 1.385666 32 H 5.636806 5.626934 6.450741 7.214357 7.222963 33 H 3.155771 3.675493 4.087730 4.084702 3.612396 34 H 3.195877 3.613674 4.998808 5.880448 5.635650 35 H 2.766748 4.044884 5.003216 5.060739 4.107411 36 H 7.302884 8.312102 9.600981 10.034615 9.222907 37 H 8.330464 9.135931 10.506644 11.156679 10.515938 38 H 10.042857 10.619327 12.005132 12.838610 12.375945 39 H 8.132871 8.164113 9.447391 10.584587 10.568480 40 H 5.885458 6.110369 7.450302 8.463495 8.308904 41 H 2.147582 1.082781 2.148387 3.405999 3.870120 42 H 3.913290 3.407236 2.149115 1.084166 2.164604 43 H 3.413276 3.871341 3.380757 2.164521 1.084437 44 H 2.742783 3.992703 4.932249 4.989616 4.054916 45 H 3.462485 4.490924 5.716676 6.140601 5.435570 46 H 3.322217 3.652274 4.732206 5.437157 5.220161 47 H 4.008066 4.727665 5.639767 5.960581 5.405932 48 H 2.667173 3.194177 3.929596 4.235696 3.845859 31 32 33 34 35 31 C 0.000000 32 H 6.483621 0.000000 33 H 3.110355 4.163118 0.000000 34 H 4.434089 5.027951 4.970255 0.000000 35 H 2.835672 7.124158 4.780158 3.473263 0.000000 36 H 7.862975 8.743117 8.555724 5.210278 5.210034 37 H 9.138260 8.347840 9.254825 5.622198 6.812250 38 H 11.029671 9.072084 10.868638 7.012039 8.937711 39 H 9.429675 7.321103 9.454249 5.007239 8.085414 40 H 7.120288 6.423780 7.550811 2.738248 5.634009 41 H 3.369730 5.287624 4.234313 3.175535 4.524482 42 H 3.390663 7.997148 4.852111 6.934817 6.067651 43 H 2.136590 8.012117 4.118323 6.556453 4.579711 44 H 2.809403 5.155635 2.682195 3.640921 2.560756 45 H 4.107163 4.599099 3.789205 2.554129 3.020220 46 H 4.246119 7.419921 6.251782 2.647325 3.063036 47 H 4.428300 8.597548 6.834284 3.874416 2.513777 48 H 3.063866 7.890410 5.737966 3.744059 2.475770 36 37 38 39 40 36 H 0.000000 37 H 2.315495 0.000000 38 H 4.713236 2.456950 0.000000 39 H 6.300667 4.960140 4.306713 0.000000 40 H 4.762091 4.301321 4.959188 2.472197 0.000000 41 H 8.206053 8.797615 10.077774 7.314457 5.417727 42 H 11.097576 12.239973 13.910273 11.560106 9.482244 43 H 9.737851 11.164842 13.128635 11.533809 9.231460 44 H 6.041045 7.089208 9.034191 8.276695 6.093737 45 H 4.834426 5.505120 7.314128 6.645040 4.580255 46 H 5.803283 6.885242 8.469635 6.404231 4.065047 47 H 5.368641 6.975132 8.883721 7.575946 5.184363 48 H 6.700803 8.116167 9.934535 8.108205 5.720647 41 42 43 44 45 41 H 0.000000 42 H 4.291614 0.000000 43 H 4.954112 2.522306 0.000000 44 H 4.478247 5.989688 4.534025 0.000000 45 H 4.567170 7.199797 6.086853 1.771813 0.000000 46 H 3.492754 6.391795 6.055005 4.766547 4.408005 47 H 4.896332 6.874216 5.985362 4.909244 4.822661 48 H 3.558741 5.132134 4.541593 4.415266 4.737531 46 47 48 46 H 0.000000 47 H 1.775462 0.000000 48 H 1.774967 1.770902 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293502 0.0726227 0.0656435 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.9701364751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000418 0.000056 -0.000098 Rot= 1.000000 -0.000002 -0.000001 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1737 1634. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3100 758. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20930658 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000035744 -0.000014154 -0.000003653 2 9 -0.000041390 0.000075274 -0.000043176 3 9 0.000056565 -0.000023565 -0.000032719 4 8 0.000047528 0.000038483 0.000057839 5 7 -0.000005786 0.000040055 0.000014538 6 7 0.000014188 0.000036052 0.000004754 7 7 0.000066892 0.000050803 0.000043755 8 7 -0.000231053 -0.000194469 0.000118662 9 7 0.000033581 0.000012282 0.000008226 10 6 0.000029023 -0.000011188 -0.000025201 11 6 -0.000040992 -0.000002419 -0.000031934 12 6 -0.000028661 0.000018593 0.000029308 13 6 0.000003203 0.000037426 -0.000091986 14 6 -0.000038525 -0.000059535 0.000111007 15 6 -0.000038782 -0.000009921 -0.000002824 16 6 0.000020460 -0.000050856 0.000015174 17 6 -0.000027522 0.000018956 0.000024456 18 6 -0.000010829 -0.000002536 -0.000040063 19 6 -0.000044296 -0.000049163 -0.000003656 20 6 -0.000007468 -0.000001074 0.000001283 21 6 -0.000000210 -0.000005853 -0.000005124 22 6 0.000013718 -0.000007207 0.000011378 23 6 0.000010990 0.000022119 -0.000007632 24 6 0.000008224 -0.000005220 0.000008289 25 6 -0.000006323 -0.000007432 -0.000011217 26 6 -0.000020274 0.000049284 -0.000036342 27 6 -0.000001777 -0.000004413 0.000006146 28 6 -0.000055872 0.000021356 0.000034080 29 6 -0.000000133 0.000002428 -0.000005807 30 6 -0.000000676 0.000009120 0.000010696 31 6 0.000047101 -0.000113764 -0.000009326 32 1 0.000002576 -0.000000321 -0.000002262 33 1 0.000008434 0.000032815 0.000018000 34 1 0.000274044 0.000078548 -0.000125332 35 1 0.000003773 -0.000050648 0.000012407 36 1 -0.000001622 0.000012999 0.000001529 37 1 0.000003975 -0.000010062 0.000005601 38 1 0.000000436 -0.000001424 -0.000002408 39 1 -0.000004267 -0.000000432 -0.000001206 40 1 -0.000010990 -0.000003681 0.000017138 41 1 -0.000001928 0.000004946 -0.000015987 42 1 0.000000919 0.000002014 -0.000001000 43 1 0.000000846 0.000001229 0.000006319 44 1 0.000028201 0.000043408 -0.000023911 45 1 0.000017142 0.000048014 -0.000034156 46 1 -0.000026960 -0.000021208 -0.000025101 47 1 -0.000008819 0.000004978 0.000008805 48 1 -0.000000920 -0.000010637 0.000012629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274044 RMS 0.000047539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000721914 RMS 0.000109551 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= -6.11D-07 DEPred=-7.04D-07 R= 8.67D-01 Trust test= 8.67D-01 RLast= 4.19D-03 DXMaxT set to 7.47D-02 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00233 0.00311 0.00442 0.00658 0.00817 Eigenvalues --- 0.00852 0.01164 0.01262 0.01515 0.01575 Eigenvalues --- 0.01791 0.01799 0.02016 0.02062 0.02068 Eigenvalues --- 0.02126 0.02136 0.02141 0.02168 0.02173 Eigenvalues --- 0.02174 0.02200 0.02203 0.02206 0.02211 Eigenvalues --- 0.02228 0.02235 0.02244 0.02253 0.02260 Eigenvalues --- 0.02265 0.02350 0.02471 0.02493 0.02892 Eigenvalues --- 0.03050 0.04138 0.04507 0.05004 0.05367 Eigenvalues --- 0.05546 0.05603 0.05669 0.05895 0.06138 Eigenvalues --- 0.06921 0.07500 0.08535 0.09603 0.12718 Eigenvalues --- 0.15336 0.15721 0.15870 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16011 0.16036 0.16262 0.17259 Eigenvalues --- 0.18673 0.19241 0.20757 0.21826 0.22031 Eigenvalues --- 0.22361 0.22875 0.23219 0.23364 0.23601 Eigenvalues --- 0.23894 0.24084 0.24592 0.24956 0.24985 Eigenvalues --- 0.24998 0.25007 0.25137 0.25567 0.25838 Eigenvalues --- 0.26966 0.27674 0.29002 0.29428 0.30172 Eigenvalues --- 0.30501 0.31930 0.33296 0.34392 0.34449 Eigenvalues --- 0.34522 0.34587 0.34622 0.34773 0.35324 Eigenvalues --- 0.35414 0.35436 0.35450 0.35482 0.35491 Eigenvalues --- 0.35654 0.35773 0.35844 0.35906 0.36004 Eigenvalues --- 0.38555 0.38749 0.40902 0.41614 0.42335 Eigenvalues --- 0.42868 0.43035 0.45376 0.45738 0.46155 Eigenvalues --- 0.46624 0.46755 0.46888 0.47338 0.47594 Eigenvalues --- 0.47627 0.47992 0.48922 0.50621 0.52068 Eigenvalues --- 0.52734 0.53728 0.54226 0.56465 0.59265 Eigenvalues --- 0.63147 0.63452 1.25789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.45219740D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33555 2.22425 0.48276 -0.77886 -0.69923 RFO-DIIS coefs: -0.42793 0.16116 0.02201 -0.13788 -0.18182 Iteration 1 RMS(Cart)= 0.02326759 RMS(Int)= 0.00005201 Iteration 2 RMS(Cart)= 0.00013240 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28267 0.00007 -0.00119 0.00072 -0.00047 3.28220 R2 3.24042 -0.00004 0.00035 -0.00044 -0.00010 3.24032 R3 2.55955 0.00003 0.00040 -0.00030 0.00010 2.55965 R4 2.54092 0.00007 -0.00066 0.00090 0.00024 2.54116 R5 2.65281 0.00018 -0.00125 0.00187 0.00061 2.65342 R6 1.84906 -0.00020 0.00080 -0.00084 -0.00005 1.84902 R7 2.55200 0.00003 -0.00022 0.00029 0.00007 2.55207 R8 2.54294 0.00007 0.00024 -0.00032 -0.00007 2.54287 R9 2.73260 0.00014 -0.00097 0.00109 0.00012 2.73272 R10 2.49782 0.00002 0.00017 -0.00004 0.00013 2.49794 R11 2.56660 -0.00002 -0.00025 0.00006 -0.00020 2.56640 R12 2.49868 0.00008 -0.00043 0.00075 0.00032 2.49899 R13 2.46636 -0.00000 0.00048 -0.00043 0.00006 2.46641 R14 2.60531 0.00002 -0.00011 -0.00015 -0.00026 2.60505 R15 2.19807 0.00002 -0.00022 0.00015 -0.00007 2.19799 R16 2.04454 0.00000 0.00002 0.00004 0.00006 2.04460 R17 2.04288 -0.00000 0.00011 -0.00002 0.00009 2.04297 R18 2.93689 0.00019 -0.00031 0.00041 0.00010 2.93699 R19 2.06186 0.00001 0.00020 -0.00006 0.00014 2.06200 R20 2.06214 -0.00005 0.00019 0.00004 0.00022 2.06236 R21 2.95865 0.00059 -0.00028 0.00109 0.00081 2.95945 R22 2.88150 0.00009 -0.00012 0.00076 0.00063 2.88213 R23 2.89970 0.00004 -0.00005 0.00030 0.00025 2.89995 R24 2.84304 0.00024 0.00056 -0.00074 -0.00018 2.84286 R25 2.06630 -0.00004 0.00020 -0.00010 0.00010 2.06640 R26 2.06447 -0.00001 -0.00000 0.00001 0.00001 2.06448 R27 2.06543 0.00001 0.00002 0.00010 0.00012 2.06555 R28 2.06497 -0.00002 0.00012 -0.00029 -0.00018 2.06479 R29 2.59232 -0.00001 -0.00014 0.00030 0.00017 2.59249 R30 2.04202 -0.00000 -0.00002 -0.00001 -0.00003 2.04199 R31 2.77678 0.00004 -0.00012 0.00009 -0.00002 2.77676 R32 2.70051 0.00001 0.00026 0.00000 0.00027 2.70078 R33 2.65164 0.00002 -0.00017 -0.00001 -0.00019 2.65146 R34 2.65051 -0.00000 -0.00023 -0.00017 -0.00040 2.65011 R35 2.61762 0.00002 -0.00022 0.00037 0.00015 2.61778 R36 2.05044 -0.00000 0.00010 -0.00008 0.00002 2.05047 R37 2.65101 -0.00000 -0.00008 -0.00020 -0.00028 2.65073 R38 2.04968 -0.00000 0.00008 -0.00010 -0.00002 2.04966 R39 2.64918 -0.00001 -0.00018 -0.00001 -0.00019 2.64899 R40 2.61952 0.00001 -0.00007 0.00023 0.00016 2.61968 R41 2.04994 -0.00000 0.00008 -0.00014 -0.00006 2.04988 R42 2.04888 -0.00002 0.00005 -0.00007 -0.00002 2.04886 R43 2.63790 0.00002 -0.00030 0.00028 -0.00002 2.63788 R44 2.63960 0.00002 0.00015 -0.00001 0.00013 2.63974 R45 2.62044 -0.00001 0.00021 -0.00025 -0.00004 2.62039 R46 2.04616 -0.00001 0.00001 -0.00012 -0.00011 2.04605 R47 2.61987 -0.00002 -0.00006 -0.00018 -0.00024 2.61963 R48 2.62943 -0.00001 0.00018 -0.00008 0.00010 2.62953 R49 2.04878 0.00000 -0.00005 0.00000 -0.00004 2.04873 R50 2.61853 0.00000 -0.00024 0.00017 -0.00007 2.61846 R51 2.04929 -0.00000 0.00006 -0.00005 0.00002 2.04930 A1 1.56441 0.00008 0.00059 -0.00065 -0.00006 1.56435 A2 1.85320 0.00040 -0.00250 0.00630 0.00380 1.85700 A3 1.91344 -0.00005 -0.00029 -0.00006 -0.00036 1.91308 A4 2.11134 0.00001 0.00151 -0.00026 0.00124 2.11258 A5 2.25796 0.00004 -0.00108 0.00028 -0.00081 2.25715 A6 1.78768 0.00005 0.00046 0.00013 0.00059 1.78827 A7 1.78490 -0.00000 0.00053 -0.00018 0.00036 1.78526 A8 1.96095 0.00007 0.00061 -0.00072 -0.00011 1.96084 A9 2.01025 0.00000 -0.00061 0.00003 -0.00057 2.00968 A10 2.12147 0.00000 0.00023 0.00008 0.00031 2.12177 A11 2.15144 -0.00000 0.00038 -0.00011 0.00027 2.15170 A12 1.92850 0.00001 -0.00009 0.00008 -0.00002 1.92849 A13 2.14591 0.00002 0.00009 0.00015 0.00023 2.14614 A14 2.20872 -0.00003 0.00004 -0.00025 -0.00021 2.20851 A15 1.96839 0.00016 -0.00006 0.00095 0.00089 1.96928 A16 1.89873 -0.00010 -0.00033 -0.00136 -0.00169 1.89704 A17 1.85822 -0.00005 0.00086 -0.00023 0.00063 1.85885 A18 1.92903 -0.00001 -0.00094 0.00062 -0.00032 1.92871 A19 1.91216 -0.00003 0.00034 -0.00010 0.00024 1.91239 A20 1.89477 0.00002 0.00021 0.00007 0.00028 1.89504 A21 1.91744 -0.00009 0.00072 -0.00098 -0.00025 1.91718 A22 1.92487 0.00031 0.00043 0.00174 0.00217 1.92704 A23 1.87286 -0.00014 -0.00021 -0.00004 -0.00025 1.87261 A24 1.90669 0.00003 0.00044 -0.00093 -0.00049 1.90620 A25 1.91489 0.00007 -0.00052 0.00007 -0.00044 1.91445 A26 1.92693 -0.00018 -0.00088 0.00015 -0.00073 1.92620 A27 1.94672 -0.00009 -0.00081 0.00243 0.00161 1.94833 A28 1.92634 0.00072 0.00071 0.00250 0.00321 1.92954 A29 1.88508 -0.00025 -0.00060 -0.00152 -0.00212 1.88296 A30 1.91128 -0.00039 -0.00013 -0.00132 -0.00147 1.90981 A31 1.90255 0.00013 0.00014 -0.00056 -0.00042 1.90213 A32 1.89073 -0.00013 0.00074 -0.00167 -0.00093 1.88980 A33 1.92421 0.00006 -0.00110 0.00148 0.00038 1.92458 A34 1.92627 -0.00003 0.00072 -0.00088 -0.00016 1.92610 A35 1.93086 0.00000 0.00012 0.00009 0.00021 1.93108 A36 1.89652 -0.00002 0.00021 -0.00051 -0.00031 1.89621 A37 1.89605 -0.00002 -0.00033 0.00020 -0.00013 1.89592 A38 1.88904 0.00000 0.00039 -0.00040 -0.00000 1.88904 A39 1.98172 -0.00012 -0.00061 0.00083 0.00021 1.98193 A40 2.14414 -0.00035 0.00219 -0.00226 -0.00008 2.14405 A41 2.15705 0.00047 -0.00158 0.00135 -0.00024 2.15681 A42 1.92828 -0.00004 -0.00032 0.00034 0.00002 1.92830 A43 2.10562 0.00001 0.00001 -0.00037 -0.00036 2.10526 A44 2.24903 0.00002 0.00030 -0.00002 0.00028 2.24931 A45 1.98932 0.00001 -0.00028 0.00025 -0.00004 1.98928 A46 2.08907 -0.00000 0.00017 -0.00032 -0.00015 2.08892 A47 2.20472 -0.00000 0.00012 0.00006 0.00019 2.20490 A48 2.11469 0.00006 -0.00032 0.00059 0.00028 2.11496 A49 2.09395 -0.00003 0.00036 -0.00041 -0.00006 2.09389 A50 2.07455 -0.00002 -0.00004 -0.00018 -0.00022 2.07433 A51 2.10882 0.00000 0.00005 0.00008 0.00013 2.10895 A52 2.09851 0.00001 -0.00017 0.00004 -0.00012 2.09839 A53 2.07569 -0.00001 0.00011 -0.00011 -0.00000 2.07569 A54 2.09036 0.00000 0.00020 -0.00004 0.00016 2.09052 A55 2.09920 -0.00000 0.00023 -0.00010 0.00013 2.09933 A56 2.09358 -0.00000 -0.00044 0.00015 -0.00029 2.09329 A57 2.09401 0.00001 0.00018 0.00002 0.00020 2.09421 A58 2.09558 -0.00000 0.00025 -0.00007 0.00018 2.09576 A59 2.09359 -0.00001 -0.00044 0.00006 -0.00038 2.09321 A60 2.09016 0.00000 0.00039 -0.00013 0.00026 2.09042 A61 2.09355 0.00000 -0.00044 0.00017 -0.00027 2.09328 A62 2.09947 -0.00000 0.00005 -0.00004 0.00001 2.09948 A63 2.10886 0.00002 -0.00017 0.00022 0.00005 2.10891 A64 2.08337 -0.00001 0.00023 -0.00040 -0.00017 2.08320 A65 2.09092 -0.00000 -0.00007 0.00018 0.00011 2.09104 A66 2.10011 -0.00011 -0.00018 -0.00010 -0.00028 2.09982 A67 2.14108 0.00016 -0.00017 0.00061 0.00044 2.14152 A68 2.04191 -0.00004 0.00035 -0.00052 -0.00017 2.04174 A69 2.09490 0.00004 -0.00017 0.00026 0.00009 2.09499 A70 2.08664 -0.00000 -0.00060 0.00062 0.00002 2.08666 A71 2.10165 -0.00003 0.00077 -0.00088 -0.00011 2.10154 A72 2.06981 -0.00001 0.00029 -0.00037 -0.00008 2.06973 A73 2.07628 0.00001 -0.00016 0.00007 -0.00008 2.07620 A74 2.13710 -0.00000 -0.00014 0.00030 0.00016 2.13726 A75 2.06215 -0.00002 0.00022 -0.00045 -0.00023 2.06192 A76 2.10140 0.00001 -0.00031 0.00050 0.00018 2.10158 A77 2.11964 0.00001 0.00010 -0.00005 0.00005 2.11968 A78 2.08259 0.00003 -0.00010 0.00029 0.00018 2.08277 A79 2.11911 -0.00001 0.00018 -0.00025 -0.00008 2.11904 A80 2.08148 -0.00002 -0.00007 -0.00004 -0.00011 2.08138 A81 2.08276 0.00011 -0.00017 0.00053 0.00036 2.08312 A82 2.05270 -0.00011 0.00033 -0.00065 -0.00032 2.05238 A83 2.14772 0.00000 -0.00016 0.00012 -0.00004 2.14768 A84 3.14105 0.00002 -0.00551 0.00663 0.00112 3.14217 A85 3.14280 -0.00005 -0.00326 0.00183 -0.00143 3.14137 D1 0.00101 0.00003 0.00116 0.00028 0.00144 0.00245 D2 3.11786 -0.00007 0.00073 -0.00371 -0.00298 3.11488 D3 0.00714 -0.00004 -0.00031 -0.00199 -0.00230 0.00484 D4 -3.11204 0.00000 -0.00012 0.00011 -0.00000 -3.11204 D5 1.27424 0.00001 0.00110 0.00204 0.00314 1.27738 D6 -0.82844 -0.00017 -0.00018 0.00271 0.00253 -0.82591 D7 -2.92806 -0.00004 0.00076 0.00156 0.00231 -2.92575 D8 0.00205 -0.00001 -0.00057 -0.00030 -0.00087 0.00118 D9 3.11455 0.00000 0.00331 -0.00161 0.00171 3.11626 D10 -0.00275 0.00000 0.00070 0.00008 0.00079 -0.00196 D11 -3.13377 0.00003 -0.00222 0.00264 0.00041 -3.13336 D12 -3.11208 -0.00001 -0.00367 0.00155 -0.00211 -3.11420 D13 0.04008 0.00001 -0.00660 0.00410 -0.00249 0.03759 D14 -1.56590 0.00002 0.00265 0.00144 0.00409 -1.56181 D15 2.57061 -0.00001 0.00414 0.00099 0.00512 2.57573 D16 0.53170 0.00004 0.00360 0.00171 0.00532 0.53702 D17 1.54026 0.00003 0.00741 -0.00016 0.00725 1.54751 D18 -0.60642 0.00001 0.00890 -0.00062 0.00828 -0.59814 D19 -2.64534 0.00006 0.00837 0.00011 0.00848 -2.63686 D20 -0.00076 0.00002 0.00027 0.00043 0.00070 -0.00005 D21 3.13346 0.00000 0.00008 0.00032 0.00040 3.13387 D22 -0.00082 -0.00002 0.00013 -0.00038 -0.00025 -0.00107 D23 -3.13490 -0.00000 0.00033 -0.00028 0.00005 -3.13485 D24 0.00210 0.00001 -0.00049 0.00016 -0.00033 0.00177 D25 3.13265 -0.00001 0.00257 -0.00250 0.00007 3.13272 D26 -0.00892 -0.00001 -0.00167 0.00153 -0.00014 -0.00907 D27 -3.12557 0.00010 -0.00129 0.00561 0.00431 -3.12125 D28 0.01476 -0.00002 0.00144 -0.00314 -0.00171 0.01306 D29 -3.13924 -0.00004 0.00207 -0.00431 -0.00224 -3.14148 D30 0.92337 -0.00015 0.00209 0.00425 0.00634 0.92971 D31 3.03702 0.00019 0.00335 0.00520 0.00855 3.04556 D32 -1.13157 0.00002 0.00222 0.00484 0.00706 -1.12450 D33 3.05306 -0.00017 0.00092 0.00362 0.00454 3.05760 D34 -1.11647 0.00017 0.00218 0.00456 0.00675 -1.10973 D35 0.99813 0.00000 0.00106 0.00421 0.00526 1.00339 D36 -1.14295 -0.00017 0.00081 0.00402 0.00483 -1.13812 D37 0.97070 0.00017 0.00207 0.00496 0.00704 0.97774 D38 3.08530 0.00001 0.00094 0.00461 0.00555 3.09085 D39 -1.05696 0.00004 -0.00235 0.00145 -0.00090 -1.05786 D40 1.07187 -0.00001 -0.00260 0.00316 0.00057 1.07245 D41 3.13589 0.00009 -0.00165 0.00165 0.00000 3.13589 D42 3.11711 -0.00006 -0.00379 0.00216 -0.00164 3.11547 D43 -1.03725 -0.00011 -0.00404 0.00388 -0.00016 -1.03741 D44 1.02677 -0.00001 -0.00309 0.00236 -0.00073 1.02604 D45 1.00984 -0.00005 -0.00288 0.00257 -0.00032 1.00952 D46 3.13867 -0.00010 -0.00313 0.00429 0.00116 3.13983 D47 -1.08050 0.00000 -0.00218 0.00278 0.00059 -1.07991 D48 -0.01289 0.00012 -0.00172 0.00652 0.00480 -0.00809 D49 -3.14001 0.00011 -0.00151 0.00689 0.00537 -3.13464 D50 2.06962 -0.00003 -0.00127 0.00536 0.00410 2.07372 D51 -1.05750 -0.00004 -0.00106 0.00573 0.00467 -1.05283 D52 -2.11120 -0.00006 -0.00161 0.00435 0.00274 -2.10846 D53 1.04486 -0.00008 -0.00140 0.00472 0.00332 1.04818 D54 1.00578 0.00029 -0.00111 0.00199 0.00088 1.00666 D55 3.10106 0.00029 -0.00109 0.00173 0.00064 3.10170 D56 -1.09188 0.00028 -0.00006 0.00073 0.00067 -1.09121 D57 -1.13172 -0.00029 -0.00136 -0.00189 -0.00324 -1.13496 D58 0.96356 -0.00029 -0.00134 -0.00214 -0.00349 0.96008 D59 3.05381 -0.00031 -0.00031 -0.00315 -0.00346 3.05035 D60 3.08577 0.00002 -0.00226 0.00124 -0.00102 3.08475 D61 -1.10213 0.00002 -0.00224 0.00098 -0.00126 -1.10340 D62 0.98811 0.00000 -0.00121 -0.00003 -0.00124 0.98688 D63 2.38113 -0.00007 -0.00211 -0.00810 -0.01022 2.37092 D64 -0.78769 -0.00019 -0.00257 -0.01251 -0.01507 -0.80276 D65 -1.75244 0.00004 -0.00277 -0.00428 -0.00705 -1.75949 D66 1.36192 -0.00008 -0.00322 -0.00869 -0.01190 1.35001 D67 0.32058 -0.00010 -0.00224 -0.00669 -0.00893 0.31166 D68 -2.84824 -0.00022 -0.00269 -0.01110 -0.01379 -2.86202 D69 -0.01371 0.00004 -0.00053 0.00328 0.00275 -0.01097 D70 3.14126 0.00007 -0.00122 0.00454 0.00333 -3.13860 D71 3.10311 -0.00000 -0.00076 0.00095 0.00020 3.10331 D72 -0.02510 0.00002 -0.00144 0.00222 0.00078 -0.02433 D73 2.86012 0.00002 0.00053 0.00113 0.00166 2.86178 D74 -0.28163 -0.00000 0.00097 -0.00026 0.00071 -0.28092 D75 -0.29555 -0.00001 0.00125 -0.00019 0.00105 -0.29450 D76 2.84589 -0.00003 0.00169 -0.00159 0.00010 2.84599 D77 3.13130 -0.00002 0.00061 -0.00140 -0.00079 3.13051 D78 -0.02964 -0.00001 0.00008 -0.00063 -0.00055 -0.03020 D79 -0.01014 0.00000 0.00017 -0.00002 0.00015 -0.00999 D80 3.11210 0.00001 -0.00036 0.00074 0.00039 3.11249 D81 -3.13450 0.00002 -0.00063 0.00145 0.00082 -3.13368 D82 -0.00167 0.00001 -0.00054 0.00118 0.00064 -0.00103 D83 0.00694 -0.00000 -0.00019 0.00009 -0.00010 0.00684 D84 3.13977 -0.00001 -0.00011 -0.00018 -0.00028 3.13948 D85 0.00646 -0.00000 -0.00013 -0.00002 -0.00014 0.00632 D86 3.13822 0.00000 -0.00016 0.00024 0.00008 3.13831 D87 -3.11603 -0.00001 0.00040 -0.00077 -0.00037 -3.11640 D88 0.01573 -0.00000 0.00037 -0.00051 -0.00015 0.01558 D89 3.13834 0.00001 0.00019 0.00008 0.00027 3.13861 D90 0.00053 0.00000 0.00010 -0.00001 0.00008 0.00061 D91 0.00655 0.00000 0.00022 -0.00018 0.00004 0.00659 D92 -3.13127 -0.00000 0.00012 -0.00027 -0.00015 -3.13141 D93 -3.14149 -0.00001 -0.00021 -0.00001 -0.00022 3.14148 D94 0.00374 -0.00000 -0.00030 0.00020 -0.00010 0.00364 D95 -0.00368 -0.00000 -0.00012 0.00008 -0.00003 -0.00371 D96 3.14155 0.00000 -0.00020 0.00029 0.00009 -3.14155 D97 -0.00012 0.00000 0.00017 -0.00012 0.00004 -0.00007 D98 -3.13291 0.00001 0.00008 0.00015 0.00023 -3.13268 D99 3.13783 -0.00000 0.00025 -0.00033 -0.00008 3.13775 D100 0.00503 0.00000 0.00016 -0.00005 0.00011 0.00514 D101 -3.12772 -0.00001 0.00002 -0.00025 -0.00024 -3.12796 D102 0.01409 -0.00001 -0.00069 0.00067 -0.00002 0.01408 D103 0.00021 0.00000 -0.00018 -0.00059 -0.00078 -0.00057 D104 -3.14117 0.00001 -0.00089 0.00033 -0.00056 3.14146 D105 -0.01197 0.00002 -0.00056 0.00113 0.00057 -0.01139 D106 3.12822 0.00000 0.00010 0.00013 0.00023 3.12844 D107 -3.13954 0.00001 -0.00036 0.00149 0.00113 -3.13841 D108 0.00064 -0.00001 0.00030 0.00049 0.00079 0.00143 D109 3.14077 0.00000 -0.00002 0.00037 0.00035 3.14112 D110 -0.00078 0.00000 0.00020 0.00001 0.00021 -0.00057 D111 -0.00105 -0.00000 0.00069 -0.00056 0.00013 -0.00092 D112 3.14059 -0.00000 0.00091 -0.00093 -0.00001 3.14058 D113 -3.14105 -0.00000 -0.00009 0.00035 0.00025 -3.14080 D114 0.00063 -0.00000 0.00022 -0.00037 -0.00015 0.00048 D115 0.00049 -0.00000 -0.00031 0.00071 0.00040 0.00089 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00034 -0.00000 0.00041 -0.00081 -0.00040 -0.00006 D118 -3.14052 -0.00000 0.00046 -0.00094 -0.00047 -3.14099 D119 -3.14133 -0.00000 0.00009 -0.00009 0.00001 -3.14133 D120 0.00098 -0.00000 0.00015 -0.00021 -0.00006 0.00092 D121 3.13928 -0.00001 0.00022 -0.00076 -0.00054 3.13874 D122 -0.00093 0.00001 -0.00042 0.00023 -0.00020 -0.00112 D123 -0.00302 -0.00001 0.00017 -0.00064 -0.00047 -0.00350 D124 3.13995 0.00001 -0.00048 0.00035 -0.00013 3.13982 Item Value Threshold Converged? Maximum Force 0.000722 0.000002 NO RMS Force 0.000110 0.000001 NO Maximum Displacement 0.116601 0.000006 NO RMS Displacement 0.023300 0.000004 NO Predicted change in Energy=-1.217125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968383 7.966562 6.694159 2 9 0 -1.990113 10.824282 2.796776 3 9 0 2.385266 9.346664 -0.046172 4 8 0 1.086412 8.427071 4.478000 5 7 0 1.113421 11.212732 5.088756 6 7 0 2.126917 10.944965 5.940204 7 7 0 2.684150 12.646824 4.557994 8 7 0 -0.488685 7.380950 6.493509 9 7 0 3.766178 4.207670 11.979051 10 6 0 3.041647 11.829375 5.581887 11 6 0 1.463162 12.225384 4.274545 12 6 0 -0.106772 10.437066 5.114466 13 6 0 -0.051420 9.194792 4.182158 14 6 0 -1.351083 8.343668 4.379787 15 6 0 -1.371090 7.118743 3.455600 16 6 0 -1.475278 7.893503 5.809848 17 6 0 -2.186542 7.266783 8.050348 18 6 0 -0.865137 7.025858 7.771222 19 6 0 2.980416 4.687228 11.268086 20 6 0 0.122799 6.431701 8.682314 21 6 0 -0.111618 6.364273 10.064041 22 6 0 0.819014 5.790809 10.914940 23 6 0 2.015516 5.276557 10.393876 24 6 0 2.265120 5.345358 9.016210 25 6 0 1.324727 5.918207 8.174030 26 6 0 0.071423 9.646687 2.730672 27 6 0 1.185790 9.284573 1.971980 28 6 0 1.299371 9.712120 0.657785 29 6 0 0.336748 10.499965 0.045955 30 6 0 -0.779439 10.868982 0.790391 31 6 0 -0.890975 10.441733 2.103779 32 1 0 3.998450 11.889555 6.083416 33 1 0 0.806647 12.620669 3.511981 34 1 0 0.905187 7.981633 5.330128 35 1 0 -2.208470 8.980450 4.145015 36 1 0 -2.738504 7.053744 8.954559 37 1 0 -1.021844 6.778988 10.484584 38 1 0 0.629967 5.746156 11.982038 39 1 0 3.190366 4.947659 8.613179 40 1 0 1.513532 5.964246 7.107379 41 1 0 1.957542 8.668995 2.416676 42 1 0 0.459077 10.815122 -0.984130 43 1 0 -1.564848 11.483643 0.364544 44 1 0 -0.939427 11.085778 4.837878 45 1 0 -0.246537 10.113154 6.147231 46 1 0 -0.490903 6.496389 3.632941 47 1 0 -2.266078 6.518645 3.638960 48 1 0 -1.375058 7.427101 2.407380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.930838 0.000000 3 F 8.717700 5.423067 0.000000 4 O 4.643790 4.247133 4.795916 0.000000 5 N 5.456745 3.877627 5.609570 2.851957 0.000000 6 N 5.949909 5.181278 6.201452 3.092003 1.350496 7 N 7.643244 5.317169 5.672630 4.512813 2.192149 8 N 2.555798 5.270356 7.408849 2.763616 4.384362 9 N 9.349527 12.697583 13.149988 9.013893 10.177632 10 C 7.230417 5.838292 6.186253 4.076417 2.083622 11 C 6.605353 4.008989 5.273130 3.822371 1.345631 12 C 4.097272 3.011411 5.833645 2.422572 1.446095 13 C 4.040714 2.886703 4.882549 1.404129 2.500171 14 C 2.848541 3.011267 5.878386 2.440898 3.848109 15 C 3.709232 3.814217 5.597879 2.965862 5.059717 16 C 1.736867 4.234752 7.162991 2.936114 4.270669 17 C 1.714705 6.347787 9.527905 4.981984 5.935596 18 C 2.543351 6.359144 8.778549 4.076426 5.351657 19 C 8.189203 11.581567 12.250591 7.979909 9.178889 20 C 3.982959 7.641906 9.476404 4.752505 6.062446 21 C 4.699419 8.731183 10.832613 6.074065 7.054200 22 C 6.073983 9.956487 11.629412 6.961004 7.964191 23 C 6.764857 10.224395 11.211471 6.766577 8.012256 24 C 6.296998 9.317026 9.907152 5.610852 7.153837 25 C 4.981623 7.998287 8.969436 4.473458 6.131522 26 C 5.269959 2.375085 3.626948 2.360259 3.016424 27 C 6.425984 3.624549 2.348518 2.650532 3.665695 28 C 7.595953 4.078345 1.344724 4.036180 4.681870 29 C 7.844784 3.617524 2.352662 4.949940 5.151805 30 C 6.933253 2.343782 3.610075 4.800291 4.709249 31 C 5.613705 1.354509 4.068810 3.688611 3.677245 32 H 8.018706 6.913733 6.829385 4.800637 3.125833 33 H 6.785117 3.400057 5.086413 4.312508 2.136028 34 H 4.106744 4.783439 5.740953 0.978457 3.246786 35 H 2.846677 2.294590 6.229172 3.357582 4.112018 36 H 2.448569 7.259155 10.607717 6.046122 6.861410 37 H 4.423422 8.740957 11.362138 6.575710 7.302904 38 H 6.770524 10.817635 12.677641 7.981618 8.811046 39 H 7.122261 9.757182 9.745963 5.799365 7.482405 40 H 4.926214 7.380839 7.960777 3.627888 5.637511 41 H 6.561632 4.513726 2.589943 2.250878 3.784594 42 H 8.877945 4.504872 2.597372 5.994265 6.120964 43 H 7.375893 2.555653 4.509852 5.769951 5.437343 44 H 4.158358 2.310502 6.158900 3.361883 2.072014 45 H 3.509335 3.843345 6.772897 2.721389 2.044243 46 H 4.203614 4.655906 5.471041 2.632409 5.190100 47 H 3.453105 4.395901 6.573652 3.947818 5.963001 48 H 4.605017 3.474301 4.883101 3.368418 5.264343 6 7 8 9 10 6 N 0.000000 7 N 2.262153 0.000000 8 N 4.455303 6.445349 0.000000 9 N 9.194890 11.289916 7.633135 0.000000 10 C 1.321855 1.358081 5.751763 9.976926 0.000000 11 C 2.203285 1.322410 5.674685 11.355485 2.087482 12 C 2.434990 3.603045 3.374531 10.046275 3.474125 13 C 3.301361 4.420534 2.970448 10.011842 4.297363 14 C 4.614990 5.901865 2.477574 10.051947 5.735091 15 C 5.748851 6.944056 3.174315 10.368948 6.795836 16 C 4.722735 6.439102 1.305169 8.894790 5.995469 17 C 6.048774 8.053882 2.306404 7.760654 7.365087 18 C 5.259698 7.383599 1.378535 6.862732 6.567337 19 C 8.262812 10.414811 6.487480 1.163129 9.129451 20 C 5.648470 7.886589 2.462896 5.393422 6.875114 21 C 6.557424 8.809275 3.731556 4.832753 7.739517 22 C 7.281753 9.533857 4.877261 3.510618 8.357382 23 C 7.209609 9.424724 5.090419 2.592319 8.194364 24 C 6.390346 8.565202 4.253364 3.510831 7.378350 25 C 5.558937 7.758739 2.872670 4.833715 6.678991 26 C 4.026373 4.377930 4.427892 11.347539 4.660019 27 C 4.403343 4.498587 5.183808 11.514114 4.790788 28 C 5.487139 5.073631 6.533542 12.827906 5.636050 29 C 6.176156 5.520670 7.209753 13.919510 6.303201 30 C 5.913820 5.417749 6.691521 13.792093 6.203345 31 C 4.907044 4.864886 5.366559 12.572733 5.430313 32 H 2.101284 2.151222 6.374173 9.686270 1.081955 33 H 3.232239 2.149382 6.166202 12.297506 3.147361 34 H 3.262845 5.052218 1.912369 8.163103 4.408283 35 H 5.087004 6.127853 3.321367 10.947510 6.143671 36 H 6.921001 8.945250 3.350450 7.717420 8.221417 37 H 6.922532 9.126355 4.071277 5.636512 8.127411 38 H 8.110008 10.341921 5.835057 3.493245 9.153343 39 H 6.651571 8.716531 4.893805 3.494029 7.521227 40 H 5.152291 7.247521 2.528391 5.647403 6.249959 41 H 4.198093 4.575624 4.925815 10.705775 4.602374 42 H 7.123550 6.246697 8.282927 14.921107 7.128181 43 H 6.708748 6.082104 7.453484 14.705659 6.968500 44 H 3.261506 3.955441 4.082894 10.974855 4.117698 45 H 2.523501 4.187372 2.764685 9.218827 3.751957 46 H 5.653873 6.983161 2.994211 9.644611 6.687154 47 H 6.647289 7.931202 3.471476 10.549210 7.755692 48 H 6.092623 6.953260 4.181415 11.331987 6.997484 11 12 13 14 15 11 C 0.000000 12 C 2.523537 0.000000 13 C 3.389245 1.554190 0.000000 14 C 4.795703 2.543694 1.566076 0.000000 15 C 5.897578 3.919388 2.565033 1.534589 0.000000 16 C 5.454977 2.970871 2.523905 1.504376 2.480643 17 C 7.222517 4.795367 4.820670 3.915442 4.668896 18 C 6.684520 4.389739 4.271743 3.670776 4.346172 19 C 10.394012 8.969861 8.928636 8.920768 9.267298 20 C 7.402146 5.368910 5.283600 4.933526 5.479258 21 C 8.387540 6.409833 6.527787 6.145325 6.769563 22 C 9.268955 7.489344 7.594413 7.344020 7.886806 23 C 9.275641 7.681610 7.629563 7.543899 7.937407 24 C 8.394123 6.839223 6.599436 6.600243 6.876577 25 C 7.416578 5.641827 5.344608 5.238234 5.565276 26 C 3.312123 2.517722 1.525160 2.537905 2.999477 27 C 3.745279 3.588060 2.534489 3.621955 3.664639 28 C 4.407298 4.729142 3.809655 4.769787 4.656687 29 C 4.703918 5.088267 4.354575 5.126450 5.096572 30 C 4.359864 4.397347 3.851884 4.425806 4.638715 31 C 3.665460 3.111146 2.565029 3.129503 3.619418 32 H 3.132489 4.461103 5.222832 6.640269 7.648400 33 H 1.081094 2.858394 3.594725 4.868431 5.917508 34 H 4.408516 2.664530 1.924756 2.474867 3.072437 35 H 4.901761 2.734721 2.167992 1.093491 2.154635 36 H 8.142628 5.754928 5.880503 4.951502 5.666798 37 H 8.625722 6.561788 6.818973 6.310718 7.045851 38 H 10.103468 8.349310 8.555437 8.274409 8.865008 39 H 8.647096 7.296965 6.941272 7.076668 7.219495 40 H 6.872361 5.157830 4.630596 4.615997 4.794727 41 H 4.042771 3.829561 2.725678 3.860912 3.816076 42 H 5.536307 6.136447 5.438439 6.177085 6.060027 43 H 5.000713 5.077703 4.701434 5.101698 5.352058 44 H 2.718176 1.091166 2.189601 2.810422 4.223078 45 H 3.300233 1.091355 2.177836 2.734037 4.180429 46 H 6.086987 4.227458 2.788577 2.170283 1.092476 47 H 6.846756 4.711024 3.515898 2.171808 1.093043 48 H 5.879228 4.242258 2.833123 2.175101 1.092642 16 17 18 19 20 16 C 0.000000 17 C 2.432800 0.000000 18 C 2.229814 1.371885 0.000000 19 C 7.741174 6.611006 5.699608 0.000000 20 C 3.597468 2.535705 1.469397 4.230293 0.000000 21 C 4.721892 3.028992 2.502499 3.717914 1.403092 22 C 5.978884 4.406558 3.774211 2.452400 2.424887 23 C 6.328298 5.206767 4.270425 1.429190 2.801104 24 C 5.546564 4.943891 3.764649 2.452698 2.425112 25 C 4.163073 3.763372 2.486896 3.718844 1.402377 26 C 3.866169 6.249904 5.757867 10.293003 6.764674 27 C 4.872944 7.238138 6.552809 10.524916 7.368677 28 C 6.127789 8.531193 7.905826 11.859761 8.748630 29 C 6.580239 8.993929 8.555332 12.911743 9.548992 30 C 5.876446 8.225737 7.969251 12.733134 9.098678 31 C 4.535398 6.864436 6.617310 11.492890 7.770793 32 H 6.782696 7.968248 7.082282 8.932565 7.180746 33 H 5.730050 7.630206 7.227580 11.305836 8.093412 34 H 2.429920 4.179641 3.163305 7.100636 3.775126 35 H 2.119126 4.264828 4.332938 9.802777 5.702457 36 H 3.491439 1.080576 2.215980 6.607485 2.940767 37 H 4.827100 2.742256 2.729071 4.583386 2.163098 38 H 6.865791 5.069834 4.648004 2.675008 3.408133 39 H 6.189095 5.882708 4.634103 2.675899 3.408391 40 H 3.786635 4.034395 2.688080 4.592821 2.152458 41 H 4.888687 7.132874 6.272048 9.759518 6.901448 42 H 7.644326 10.060408 9.631628 13.929287 10.619210 43 H 6.522919 8.788629 8.672966 13.628570 9.877022 44 H 3.379716 5.143926 5.009289 9.882013 6.129310 45 H 2.559391 3.935391 3.542797 8.128780 4.485104 46 H 2.767642 4.793973 4.188766 8.580126 5.086942 47 H 2.688561 4.475084 4.392664 9.438398 5.581193 48 H 3.435748 5.703271 5.402946 10.246422 6.527572 21 22 23 24 25 21 C 0.000000 22 C 1.385267 0.000000 23 C 2.411767 1.402705 0.000000 24 C 2.790165 2.427926 1.401784 0.000000 25 C 2.415410 2.790083 2.411767 1.386276 0.000000 26 C 8.036544 9.077936 9.033395 7.926016 6.715838 27 C 8.700165 9.608196 9.363811 8.142699 7.058126 28 C 10.083482 10.991663 10.722805 9.479692 8.419522 29 C 10.847443 11.855107 11.712460 10.523976 9.382655 30 C 10.331456 11.438942 11.459229 10.365513 9.135416 31 C 8.977686 10.108992 10.190802 9.149627 7.887938 32 H 7.954042 8.405185 8.139032 7.377820 6.868512 33 H 9.105778 10.072286 10.136954 9.238714 8.180838 34 H 5.104868 5.999772 5.847377 4.731445 3.538576 35 H 6.802649 8.072877 8.402925 7.546883 6.172016 36 H 2.933743 4.253708 5.275485 5.287593 4.290515 37 H 1.085060 2.133181 3.389851 3.874990 3.403821 38 H 2.147261 1.084634 2.159289 3.410351 3.874689 39 H 3.874906 3.410619 2.158547 1.084748 2.148354 40 H 3.397497 3.874268 3.394991 2.142788 1.084210 41 H 8.250779 9.044374 8.668778 7.395608 6.412052 42 H 11.924674 12.921345 12.749794 11.540664 10.421182 43 H 11.063457 12.223012 12.326169 11.278233 10.015578 44 H 7.091590 8.249817 8.564336 7.789737 6.554395 45 H 5.423441 6.522969 6.822284 6.105027 4.916744 46 H 6.443629 7.432444 7.313027 6.156308 4.924662 47 H 6.778436 7.936462 8.093437 7.129038 5.815606 48 H 7.832646 8.937000 8.938957 7.826953 6.543688 26 27 28 29 30 26 C 0.000000 27 C 1.395906 0.000000 28 C 2.410187 1.386653 0.000000 29 C 2.829520 2.430560 1.386246 0.000000 30 C 2.445948 2.787226 2.382722 1.391485 0.000000 31 C 1.396890 2.381038 2.724123 2.396942 1.385630 32 H 5.629644 5.621467 6.439232 7.196524 7.203187 33 H 3.161576 3.693899 4.104737 4.090418 3.604321 34 H 3.197614 3.612969 4.998075 5.881122 5.637727 35 H 2.764444 4.041729 5.000107 5.058592 4.106360 36 H 7.304506 8.314631 9.602492 10.034781 9.222127 37 H 8.339189 9.144180 10.514622 11.164963 10.524457 38 H 10.055540 10.631585 12.017307 12.851255 12.388815 39 H 8.149390 8.181239 9.463838 10.600404 10.583829 40 H 5.898781 6.124076 7.462552 8.474744 8.319765 41 H 2.147539 1.082725 2.148254 3.405839 3.869859 42 H 3.913473 3.407240 2.149092 1.084142 2.164658 43 H 3.413261 3.871146 3.380538 2.164530 1.084445 44 H 2.744652 3.996781 4.936834 4.993428 4.056446 45 H 3.462883 4.491194 5.717051 6.141287 5.436083 46 H 3.324857 3.652951 4.732606 5.438758 5.223305 47 H 4.009183 4.727004 5.638982 5.961149 5.408316 48 H 2.668968 3.193386 3.928736 4.236638 3.849151 31 32 33 34 35 31 C 0.000000 32 H 6.468398 0.000000 33 H 3.100438 4.163462 0.000000 34 H 4.437073 5.040592 4.983575 0.000000 35 H 2.835099 7.123633 4.768947 3.478072 0.000000 36 H 7.862889 8.775823 8.554554 5.222448 5.208152 37 H 9.147170 8.407826 9.278244 5.632781 6.815031 38 H 11.042722 9.158699 10.910180 7.022892 8.940711 39 H 9.445342 7.432537 9.517322 5.020505 8.085501 40 H 7.132010 6.506351 7.598325 2.756548 5.632618 41 H 3.369652 5.289829 4.259106 3.173030 4.521042 42 H 3.390758 7.976953 4.857553 6.935238 6.065473 43 H 2.136497 7.988776 4.101606 6.559129 4.579540 44 H 2.809349 5.155585 2.676317 3.644259 2.554004 45 H 4.107647 4.602129 3.787000 2.556855 3.023420 46 H 4.250192 7.432722 6.261395 2.652444 3.063138 47 H 4.431513 8.606181 6.833188 3.880375 2.513940 48 H 3.068308 7.893119 5.740482 3.748263 2.475247 36 37 38 39 40 36 H 0.000000 37 H 2.315899 0.000000 38 H 4.714023 2.457152 0.000000 39 H 6.301082 4.959701 4.306095 0.000000 40 H 4.762236 4.300866 4.958886 2.472378 0.000000 41 H 8.210104 8.805680 10.089678 7.332451 5.432818 42 H 11.097299 12.248057 13.922828 11.575638 9.492913 43 H 9.736007 11.173354 13.141619 11.548642 9.241537 44 H 6.036641 7.102148 9.056135 8.305696 6.115368 45 H 4.842621 5.525432 7.340566 6.676492 4.607946 46 H 5.803617 6.877991 8.457341 6.383814 4.046314 47 H 5.363312 6.962648 8.865144 7.548751 5.159724 48 H 6.698055 8.110859 9.925713 8.093372 5.707354 41 42 43 44 45 41 H 0.000000 42 H 4.291473 0.000000 43 H 4.953859 2.522323 0.000000 44 H 4.482800 5.993735 4.534332 0.000000 45 H 4.567341 7.200483 6.087335 1.772144 0.000000 46 H 3.492048 6.393064 6.058752 4.766081 4.411616 47 H 4.894584 6.874529 5.988717 4.904703 4.826020 48 H 3.556488 5.132746 4.545848 4.413957 4.740773 46 47 48 46 H 0.000000 47 H 1.775325 0.000000 48 H 1.774811 1.770875 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2294312 0.0721885 0.0654998 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.9487391386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.022594 0.005884 -0.005816 Rot= 1.000000 -0.000165 -0.000179 0.000581 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3619 3372. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2298 2095. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931163 A.U. after 9 cycles NFock= 9 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 -0.000105684 0.000168711 0.000136544 2 9 -0.000048351 -0.000013003 -0.000033926 3 9 -0.000013174 0.000001986 0.000027116 4 8 -0.000181103 -0.000263981 0.000397591 5 7 0.000226228 0.000137379 0.000116773 6 7 0.000021114 -0.000245394 0.000138064 7 7 -0.000050551 0.000138298 -0.000142059 8 7 0.000055258 0.000015350 -0.000170420 9 7 0.000039288 -0.000062078 0.000087554 10 6 -0.000322316 -0.000071506 -0.000085449 11 6 0.000227967 0.000097953 -0.000068163 12 6 -0.000041267 -0.000001329 0.000091101 13 6 -0.000022791 0.000004877 0.000174590 14 6 -0.000181940 0.000053619 0.000003507 15 6 0.000096723 0.000084558 -0.000017385 16 6 0.000483998 -0.000183268 -0.000061884 17 6 -0.000088031 -0.000181184 0.000019065 18 6 -0.000057335 0.000214277 -0.000025535 19 6 -0.000068399 0.000107405 -0.000186340 20 6 -0.000110408 0.000040748 0.000065263 21 6 -0.000015630 -0.000003228 0.000133561 22 6 -0.000116629 0.000038462 0.000073435 23 6 0.000029190 -0.000039472 0.000040791 24 6 0.000054697 -0.000018191 -0.000103926 25 6 0.000184013 -0.000085826 -0.000048125 26 6 0.000058941 -0.000006427 0.000085287 27 6 -0.000044394 -0.000024921 -0.000016760 28 6 0.000098454 -0.000066351 -0.000030296 29 6 -0.000103828 0.000073896 0.000044550 30 6 0.000024235 0.000012646 -0.000064610 31 6 0.000010489 -0.000180546 0.000013465 32 1 -0.000033683 -0.000009218 -0.000006642 33 1 0.000036288 0.000034489 0.000049182 34 1 -0.000103042 0.000314825 -0.000549386 35 1 -0.000012834 -0.000065652 -0.000047982 36 1 0.000005831 -0.000007786 0.000029166 37 1 0.000016872 -0.000013462 0.000012825 38 1 -0.000039699 0.000016730 0.000006691 39 1 0.000012436 -0.000005186 -0.000036861 40 1 0.000003200 0.000020111 0.000000165 41 1 0.000025058 -0.000010737 -0.000008229 42 1 0.000003025 0.000001583 -0.000012077 43 1 0.000003337 -0.000001708 0.000013082 44 1 0.000020380 -0.000053077 0.000051610 45 1 -0.000001104 -0.000018136 -0.000064768 46 1 -0.000005739 -0.000010336 0.000015952 47 1 0.000025803 0.000047412 0.000008162 48 1 0.000005107 0.000016690 -0.000054268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549386 RMS 0.000115323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602644 RMS 0.000087304 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= -5.06D-06 DEPred=-1.22D-05 R= 4.16D-01 Trust test= 4.16D-01 RLast= 4.17D-02 DXMaxT set to 7.47D-02 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00252 0.00302 0.00342 0.00660 0.00805 Eigenvalues --- 0.00916 0.01163 0.01281 0.01554 0.01621 Eigenvalues --- 0.01789 0.01806 0.02036 0.02062 0.02068 Eigenvalues --- 0.02128 0.02137 0.02143 0.02173 0.02174 Eigenvalues --- 0.02183 0.02197 0.02203 0.02210 0.02220 Eigenvalues --- 0.02228 0.02235 0.02244 0.02254 0.02260 Eigenvalues --- 0.02290 0.02406 0.02480 0.02504 0.02934 Eigenvalues --- 0.03139 0.04451 0.04491 0.04996 0.05393 Eigenvalues --- 0.05533 0.05604 0.05813 0.05904 0.06085 Eigenvalues --- 0.06903 0.08039 0.08532 0.09605 0.12718 Eigenvalues --- 0.15620 0.15693 0.15896 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16020 0.16134 0.16987 0.18261 Eigenvalues --- 0.18983 0.19286 0.20692 0.21821 0.22034 Eigenvalues --- 0.22350 0.22851 0.23311 0.23350 0.23647 Eigenvalues --- 0.23961 0.24556 0.24586 0.24958 0.24992 Eigenvalues --- 0.25005 0.25132 0.25146 0.25563 0.25870 Eigenvalues --- 0.27168 0.27741 0.29115 0.30003 0.30467 Eigenvalues --- 0.30957 0.32416 0.33413 0.34370 0.34451 Eigenvalues --- 0.34534 0.34588 0.34677 0.34782 0.35320 Eigenvalues --- 0.35414 0.35442 0.35447 0.35483 0.35492 Eigenvalues --- 0.35669 0.35787 0.35850 0.35956 0.36088 Eigenvalues --- 0.38468 0.39299 0.40906 0.41607 0.42333 Eigenvalues --- 0.42881 0.43046 0.45356 0.45724 0.46269 Eigenvalues --- 0.46678 0.46739 0.46885 0.47332 0.47599 Eigenvalues --- 0.47796 0.47990 0.49198 0.50566 0.52066 Eigenvalues --- 0.52881 0.54107 0.55169 0.57641 0.59322 Eigenvalues --- 0.63130 0.63901 1.25786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-9.59227026D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71558 1.04180 -0.79981 -0.87697 0.37184 RFO-DIIS coefs: 0.82944 -0.07338 -0.13423 -0.05653 -0.01774 Iteration 1 RMS(Cart)= 0.00624961 RMS(Int)= 0.00000758 Iteration 2 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28220 0.00020 -0.00002 0.00048 0.00046 3.28266 R2 3.24032 -0.00001 0.00007 -0.00007 -0.00000 3.24032 R3 2.55965 0.00002 0.00002 -0.00000 0.00002 2.55967 R4 2.54116 -0.00002 -0.00002 -0.00005 -0.00007 2.54109 R5 2.65342 -0.00029 0.00033 -0.00069 -0.00035 2.65307 R6 1.84902 -0.00060 0.00003 -0.00062 -0.00059 1.84843 R7 2.55207 -0.00010 -0.00021 0.00018 -0.00003 2.55204 R8 2.54287 0.00018 0.00015 0.00002 0.00017 2.54304 R9 2.73272 0.00013 -0.00009 0.00021 0.00013 2.73285 R10 2.49794 -0.00006 -0.00004 -0.00002 -0.00006 2.49788 R11 2.56640 0.00008 -0.00001 0.00008 0.00007 2.56647 R12 2.49899 -0.00021 -0.00030 0.00014 -0.00016 2.49883 R13 2.46641 -0.00011 -0.00014 0.00001 -0.00013 2.46628 R14 2.60505 0.00008 -0.00017 0.00030 0.00013 2.60519 R15 2.19799 0.00011 -0.00003 0.00007 0.00004 2.19803 R16 2.04460 -0.00003 -0.00009 0.00005 -0.00004 2.04456 R17 2.04297 -0.00004 0.00001 -0.00007 -0.00006 2.04291 R18 2.93699 0.00005 -0.00013 0.00025 0.00012 2.93711 R19 2.06200 -0.00006 0.00006 -0.00011 -0.00006 2.06195 R20 2.06236 -0.00006 0.00010 -0.00021 -0.00011 2.06226 R21 2.95945 -0.00028 -0.00041 0.00014 -0.00027 2.95918 R22 2.88213 -0.00008 -0.00005 -0.00008 -0.00012 2.88201 R23 2.89995 -0.00008 0.00009 -0.00022 -0.00013 2.89982 R24 2.84286 -0.00005 -0.00060 0.00068 0.00008 2.84294 R25 2.06640 -0.00002 0.00013 -0.00020 -0.00008 2.06632 R26 2.06448 0.00001 -0.00002 0.00003 0.00001 2.06449 R27 2.06555 -0.00005 0.00009 -0.00017 -0.00008 2.06547 R28 2.06479 0.00006 -0.00009 0.00019 0.00010 2.06489 R29 2.59249 0.00002 0.00010 -0.00011 -0.00002 2.59247 R30 2.04199 0.00002 -0.00006 0.00010 0.00004 2.04203 R31 2.77676 0.00002 0.00003 -0.00001 0.00002 2.77678 R32 2.70078 -0.00010 0.00014 -0.00028 -0.00014 2.70064 R33 2.65146 0.00010 -0.00018 0.00031 0.00014 2.65160 R34 2.65011 0.00018 -0.00025 0.00051 0.00025 2.65036 R35 2.61778 -0.00007 0.00014 -0.00025 -0.00011 2.61767 R36 2.05047 -0.00001 0.00002 -0.00004 -0.00002 2.05045 R37 2.65073 0.00016 -0.00024 0.00045 0.00021 2.65094 R38 2.04966 0.00001 -0.00003 0.00006 0.00003 2.04969 R39 2.64899 0.00009 -0.00013 0.00026 0.00013 2.64911 R40 2.61968 -0.00008 0.00014 -0.00026 -0.00012 2.61956 R41 2.04988 0.00003 -0.00006 0.00012 0.00005 2.04993 R42 2.04886 0.00000 0.00000 0.00000 0.00000 2.04886 R43 2.63788 0.00003 -0.00004 0.00008 0.00004 2.63792 R44 2.63974 -0.00004 -0.00000 -0.00005 -0.00005 2.63969 R45 2.62039 0.00000 -0.00008 0.00011 0.00003 2.62042 R46 2.04605 0.00002 -0.00001 0.00005 0.00003 2.04608 R47 2.61963 0.00007 -0.00005 0.00015 0.00010 2.61973 R48 2.62953 -0.00005 0.00003 -0.00010 -0.00007 2.62946 R49 2.04873 0.00001 -0.00002 0.00004 0.00002 2.04875 R50 2.61846 0.00003 0.00002 0.00000 0.00002 2.61848 R51 2.04930 -0.00001 0.00000 -0.00001 -0.00001 2.04930 A1 1.56435 -0.00000 -0.00047 0.00054 0.00007 1.56442 A2 1.85700 -0.00039 0.00163 -0.00285 -0.00122 1.85578 A3 1.91308 0.00011 0.00041 -0.00025 0.00016 1.91324 A4 2.11258 -0.00025 -0.00047 -0.00013 -0.00060 2.11198 A5 2.25715 0.00014 0.00006 0.00037 0.00043 2.25758 A6 1.78827 -0.00022 -0.00086 0.00053 -0.00033 1.78794 A7 1.78526 -0.00015 -0.00065 0.00044 -0.00022 1.78504 A8 1.96084 -0.00009 -0.00017 0.00007 -0.00010 1.96075 A9 2.00968 0.00025 0.00097 -0.00060 0.00037 2.01005 A10 2.12177 -0.00014 -0.00048 0.00026 -0.00021 2.12156 A11 2.15170 -0.00011 -0.00049 0.00033 -0.00016 2.15154 A12 1.92849 0.00001 0.00014 -0.00012 0.00001 1.92850 A13 2.14614 0.00003 0.00017 -0.00012 0.00005 2.14619 A14 2.20851 -0.00004 -0.00030 0.00023 -0.00008 2.20843 A15 1.96928 0.00005 0.00035 -0.00031 0.00004 1.96932 A16 1.89704 0.00003 -0.00002 0.00073 0.00071 1.89775 A17 1.85885 -0.00003 -0.00048 0.00008 -0.00041 1.85844 A18 1.92871 0.00003 0.00013 0.00021 0.00034 1.92905 A19 1.91239 -0.00009 -0.00023 -0.00033 -0.00055 1.91184 A20 1.89504 -0.00000 0.00022 -0.00039 -0.00016 1.89488 A21 1.91718 -0.00003 -0.00051 0.00053 0.00002 1.91720 A22 1.92704 -0.00011 -0.00015 -0.00075 -0.00090 1.92614 A23 1.87261 -0.00001 0.00064 -0.00107 -0.00043 1.87217 A24 1.90620 0.00003 -0.00029 0.00058 0.00030 1.90649 A25 1.91445 0.00018 0.00042 0.00044 0.00086 1.91531 A26 1.92620 -0.00006 -0.00010 0.00026 0.00015 1.92635 A27 1.94833 -0.00007 0.00042 -0.00108 -0.00066 1.94767 A28 1.92954 -0.00028 -0.00126 0.00053 -0.00073 1.92881 A29 1.88296 0.00015 0.00029 0.00036 0.00064 1.88360 A30 1.90981 0.00022 -0.00024 0.00063 0.00039 1.91020 A31 1.90213 -0.00008 0.00047 -0.00050 -0.00004 1.90209 A32 1.88980 0.00006 0.00036 0.00008 0.00043 1.89023 A33 1.92458 0.00000 0.00015 -0.00022 -0.00007 1.92452 A34 1.92610 -0.00004 0.00009 -0.00023 -0.00014 1.92596 A35 1.93108 0.00001 -0.00012 0.00022 0.00010 1.93117 A36 1.89621 0.00001 -0.00006 0.00009 0.00003 1.89624 A37 1.89592 0.00000 -0.00006 0.00012 0.00005 1.89597 A38 1.88904 0.00001 -0.00000 0.00003 0.00003 1.88907 A39 1.98193 0.00003 0.00049 -0.00056 -0.00007 1.98186 A40 2.14405 -0.00002 0.00005 -0.00029 -0.00023 2.14382 A41 2.15681 -0.00001 -0.00050 0.00087 0.00037 2.15718 A42 1.92830 -0.00007 0.00037 -0.00055 -0.00019 1.92811 A43 2.10526 0.00005 -0.00015 0.00040 0.00025 2.10551 A44 2.24931 0.00001 -0.00020 0.00019 -0.00001 2.24930 A45 1.98928 0.00012 -0.00020 0.00047 0.00026 1.98955 A46 2.08892 -0.00006 0.00005 -0.00019 -0.00014 2.08878 A47 2.20490 -0.00006 0.00016 -0.00030 -0.00014 2.20476 A48 2.11496 0.00004 0.00012 -0.00006 0.00006 2.11503 A49 2.09389 -0.00009 0.00005 -0.00025 -0.00020 2.09369 A50 2.07433 0.00005 -0.00017 0.00031 0.00014 2.07446 A51 2.10895 -0.00003 0.00010 -0.00019 -0.00009 2.10886 A52 2.09839 0.00004 -0.00017 0.00030 0.00013 2.09852 A53 2.07569 -0.00000 0.00006 -0.00010 -0.00004 2.07565 A54 2.09052 -0.00004 0.00012 -0.00021 -0.00009 2.09043 A55 2.09933 -0.00002 0.00013 -0.00024 -0.00011 2.09922 A56 2.09329 0.00006 -0.00025 0.00045 0.00020 2.09349 A57 2.09421 -0.00002 0.00012 -0.00019 -0.00007 2.09414 A58 2.09576 -0.00007 0.00015 -0.00030 -0.00015 2.09561 A59 2.09321 0.00009 -0.00027 0.00049 0.00022 2.09343 A60 2.09042 -0.00006 0.00018 -0.00033 -0.00015 2.09026 A61 2.09328 0.00006 -0.00024 0.00042 0.00018 2.09346 A62 2.09948 0.00000 0.00006 -0.00008 -0.00002 2.09945 A63 2.10891 -0.00000 0.00004 -0.00006 -0.00002 2.10888 A64 2.08320 -0.00000 -0.00021 0.00022 0.00001 2.08321 A65 2.09104 0.00001 0.00018 -0.00016 0.00002 2.09106 A66 2.09982 -0.00002 -0.00003 0.00000 -0.00003 2.09979 A67 2.14152 0.00004 -0.00002 0.00010 0.00008 2.14160 A68 2.04174 -0.00001 0.00006 -0.00008 -0.00003 2.04172 A69 2.09499 0.00002 -0.00003 0.00007 0.00004 2.09503 A70 2.08666 0.00001 0.00009 -0.00007 0.00002 2.08667 A71 2.10154 -0.00003 -0.00005 -0.00001 -0.00006 2.10148 A72 2.06973 -0.00000 -0.00002 0.00003 0.00001 2.06974 A73 2.07620 0.00004 -0.00004 0.00011 0.00007 2.07627 A74 2.13726 -0.00003 0.00006 -0.00014 -0.00008 2.13718 A75 2.06192 0.00001 -0.00003 0.00007 0.00004 2.06196 A76 2.10158 -0.00001 0.00001 -0.00006 -0.00005 2.10153 A77 2.11968 -0.00000 0.00003 -0.00001 0.00001 2.11970 A78 2.08277 0.00001 0.00002 -0.00003 -0.00001 2.08276 A79 2.11904 0.00001 0.00001 0.00004 0.00005 2.11909 A80 2.08138 -0.00001 -0.00003 -0.00001 -0.00004 2.08133 A81 2.08312 0.00004 0.00005 0.00003 0.00007 2.08320 A82 2.05238 -0.00006 0.00002 -0.00013 -0.00011 2.05227 A83 2.14768 0.00002 -0.00007 0.00010 0.00003 2.14772 A84 3.14217 -0.00008 -0.00020 -0.00064 -0.00083 3.14133 A85 3.14137 0.00005 0.00076 0.00067 0.00143 3.14280 D1 0.00245 -0.00007 -0.00168 -0.00076 -0.00245 -0.00000 D2 3.11488 -0.00000 -0.00018 0.00024 0.00006 3.11494 D3 0.00484 0.00009 0.00101 0.00187 0.00289 0.00772 D4 -3.11204 0.00001 0.00061 0.00013 0.00074 -3.11131 D5 1.27738 -0.00004 -0.00130 0.00140 0.00010 1.27748 D6 -0.82591 0.00001 -0.00052 0.00081 0.00029 -0.82562 D7 -2.92575 0.00015 -0.00070 0.00159 0.00089 -2.92486 D8 0.00118 0.00002 0.00038 0.00012 0.00050 0.00168 D9 3.11626 0.00002 0.00009 -0.00035 -0.00026 3.11601 D10 -0.00196 -0.00002 0.00038 -0.00093 -0.00055 -0.00251 D11 -3.13336 0.00002 -0.00005 0.00028 0.00023 -3.13313 D12 -3.11420 -0.00001 0.00072 -0.00041 0.00031 -3.11389 D13 0.03759 0.00003 0.00028 0.00080 0.00109 0.03868 D14 -1.56181 0.00010 -0.00015 0.00098 0.00082 -1.56098 D15 2.57573 0.00000 -0.00055 0.00039 -0.00015 2.57558 D16 0.53702 0.00000 -0.00054 0.00044 -0.00010 0.53691 D17 1.54751 0.00009 -0.00051 0.00040 -0.00011 1.54740 D18 -0.59814 -0.00001 -0.00090 -0.00018 -0.00108 -0.59922 D19 -2.63686 -0.00001 -0.00090 -0.00013 -0.00103 -2.63789 D20 -0.00005 -0.00001 -0.00105 0.00074 -0.00031 -0.00036 D21 3.13387 -0.00001 0.00034 -0.00061 -0.00026 3.13361 D22 -0.00107 -0.00000 0.00127 -0.00128 -0.00001 -0.00108 D23 -3.13485 -0.00000 -0.00015 0.00009 -0.00005 -3.13490 D24 0.00177 0.00002 -0.00094 0.00128 0.00033 0.00211 D25 3.13272 -0.00003 -0.00048 0.00001 -0.00048 3.13224 D26 -0.00907 0.00003 0.00187 -0.00058 0.00129 -0.00778 D27 -3.12125 -0.00004 0.00033 -0.00157 -0.00123 -3.12249 D28 0.01306 0.00005 -0.00108 0.00210 0.00102 0.01408 D29 -3.14148 0.00001 -0.00090 0.00074 -0.00016 3.14155 D30 0.92971 -0.00000 -0.00329 -0.00124 -0.00452 0.92519 D31 3.04556 -0.00014 -0.00397 -0.00146 -0.00543 3.04013 D32 -1.12450 -0.00008 -0.00401 -0.00051 -0.00452 -1.12902 D33 3.05760 0.00009 -0.00297 -0.00036 -0.00333 3.05427 D34 -1.10973 -0.00004 -0.00365 -0.00059 -0.00424 -1.11396 D35 1.00339 0.00002 -0.00369 0.00037 -0.00332 1.00006 D36 -1.13812 0.00006 -0.00275 -0.00092 -0.00367 -1.14179 D37 0.97774 -0.00008 -0.00343 -0.00114 -0.00458 0.97316 D38 3.09085 -0.00002 -0.00348 -0.00019 -0.00366 3.08719 D39 -1.05786 -0.00003 -0.00115 0.00051 -0.00064 -1.05850 D40 1.07245 0.00000 -0.00204 0.00094 -0.00111 1.07134 D41 3.13589 0.00001 -0.00216 0.00155 -0.00061 3.13528 D42 3.11547 0.00005 -0.00024 -0.00005 -0.00029 3.11518 D43 -1.03741 0.00009 -0.00114 0.00038 -0.00076 -1.03817 D44 1.02604 0.00009 -0.00125 0.00099 -0.00027 1.02577 D45 1.00952 -0.00015 -0.00051 -0.00113 -0.00164 1.00788 D46 3.13983 -0.00011 -0.00141 -0.00070 -0.00211 3.13772 D47 -1.07991 -0.00011 -0.00153 -0.00009 -0.00162 -1.08153 D48 -0.00809 -0.00011 -0.00321 -0.00003 -0.00324 -0.01133 D49 -3.13464 -0.00017 -0.00304 -0.00160 -0.00465 -3.13928 D50 2.07372 -0.00005 -0.00322 0.00023 -0.00299 2.07073 D51 -1.05283 -0.00011 -0.00304 -0.00135 -0.00439 -1.05722 D52 -2.10846 0.00006 -0.00337 0.00140 -0.00197 -2.11043 D53 1.04818 0.00000 -0.00319 -0.00018 -0.00338 1.04480 D54 1.00666 -0.00010 -0.00112 0.00162 0.00051 1.00717 D55 3.10170 -0.00011 -0.00103 0.00144 0.00041 3.10211 D56 -1.09121 -0.00011 -0.00106 0.00148 0.00042 -1.09079 D57 -1.13496 0.00015 0.00036 0.00124 0.00160 -1.13336 D58 0.96008 0.00014 0.00045 0.00106 0.00151 0.96158 D59 3.05035 0.00014 0.00042 0.00109 0.00151 3.05186 D60 3.08475 -0.00001 -0.00020 0.00108 0.00088 3.08563 D61 -1.10340 -0.00002 -0.00012 0.00090 0.00078 -1.10262 D62 0.98688 -0.00002 -0.00014 0.00093 0.00079 0.98766 D63 2.37092 0.00002 0.00078 -0.00164 -0.00086 2.37006 D64 -0.80276 0.00010 0.00246 -0.00056 0.00189 -0.80087 D65 -1.75949 -0.00010 0.00031 -0.00222 -0.00191 -1.76140 D66 1.35001 -0.00003 0.00199 -0.00114 0.00084 1.35086 D67 0.31166 -0.00003 0.00094 -0.00243 -0.00148 0.31017 D68 -2.86202 0.00004 0.00262 -0.00135 0.00127 -2.86075 D69 -0.01097 -0.00010 -0.00021 -0.00262 -0.00284 -0.01380 D70 -3.13860 -0.00006 -0.00040 -0.00116 -0.00156 -3.14016 D71 3.10331 -0.00001 0.00024 -0.00069 -0.00045 3.10285 D72 -0.02433 0.00003 0.00006 0.00077 0.00082 -0.02350 D73 2.86178 0.00004 -0.00019 0.00150 0.00131 2.86309 D74 -0.28092 0.00004 -0.00021 0.00150 0.00129 -0.27963 D75 -0.29450 -0.00000 -0.00000 -0.00003 -0.00003 -0.29453 D76 2.84599 -0.00000 -0.00002 -0.00004 -0.00005 2.84594 D77 3.13051 -0.00001 -0.00004 -0.00014 -0.00018 3.13033 D78 -0.03020 -0.00000 -0.00016 0.00011 -0.00005 -0.03025 D79 -0.00999 -0.00001 -0.00003 -0.00013 -0.00016 -0.01015 D80 3.11249 -0.00000 -0.00015 0.00012 -0.00003 3.11246 D81 -3.13368 0.00001 0.00009 0.00006 0.00015 -3.13353 D82 -0.00103 0.00001 0.00020 0.00007 0.00028 -0.00075 D83 0.00684 0.00000 0.00008 0.00005 0.00013 0.00696 D84 3.13948 0.00001 0.00019 0.00007 0.00026 3.13974 D85 0.00632 0.00000 -0.00003 0.00012 0.00009 0.00641 D86 3.13831 0.00000 -0.00010 0.00020 0.00010 3.13841 D87 -3.11640 -0.00000 0.00009 -0.00013 -0.00004 -3.11644 D88 0.01558 -0.00000 0.00002 -0.00005 -0.00003 0.01555 D89 3.13861 -0.00000 -0.00010 0.00014 0.00004 3.13865 D90 0.00061 -0.00000 0.00003 -0.00002 0.00001 0.00062 D91 0.00659 -0.00000 -0.00002 0.00006 0.00004 0.00663 D92 -3.13141 -0.00000 0.00011 -0.00010 0.00000 -3.13141 D93 3.14148 -0.00000 0.00015 -0.00022 -0.00007 3.14140 D94 0.00364 -0.00000 -0.00000 -0.00007 -0.00007 0.00357 D95 -0.00371 -0.00000 0.00002 -0.00006 -0.00004 -0.00375 D96 -3.14155 -0.00000 -0.00013 0.00009 -0.00004 -3.14159 D97 -0.00007 -0.00000 -0.00007 0.00004 -0.00003 -0.00011 D98 -3.13268 -0.00001 -0.00018 0.00003 -0.00016 -3.13284 D99 3.13775 -0.00000 0.00008 -0.00011 -0.00003 3.13772 D100 0.00514 -0.00001 -0.00003 -0.00012 -0.00016 0.00499 D101 -3.12796 -0.00001 0.00018 -0.00065 -0.00047 -3.12842 D102 0.01408 -0.00003 -0.00008 -0.00059 -0.00068 0.01340 D103 -0.00057 0.00004 0.00002 0.00084 0.00086 0.00029 D104 3.14146 0.00003 -0.00025 0.00090 0.00065 -3.14107 D105 -0.01139 0.00000 -0.00073 0.00151 0.00078 -0.01061 D106 3.12844 0.00001 0.00001 0.00034 0.00035 3.12879 D107 -3.13841 -0.00006 -0.00056 -0.00002 -0.00058 -3.13899 D108 0.00143 -0.00004 0.00017 -0.00119 -0.00101 0.00041 D109 3.14112 -0.00002 0.00002 -0.00032 -0.00030 3.14082 D110 -0.00057 -0.00001 -0.00023 0.00007 -0.00016 -0.00073 D111 -0.00092 -0.00000 0.00029 -0.00037 -0.00008 -0.00100 D112 3.14058 0.00000 0.00004 0.00001 0.00005 3.14063 D113 -3.14080 -0.00001 -0.00001 -0.00029 -0.00030 -3.14110 D114 0.00048 0.00000 -0.00012 0.00018 0.00005 0.00053 D115 0.00089 -0.00002 0.00024 -0.00068 -0.00044 0.00045 D116 -3.14102 0.00000 0.00013 -0.00021 -0.00008 -3.14110 D117 -0.00006 0.00002 -0.00005 0.00035 0.00030 0.00025 D118 -3.14099 0.00002 0.00003 0.00031 0.00034 -3.14065 D119 -3.14133 -0.00000 0.00007 -0.00013 -0.00006 -3.14139 D120 0.00092 0.00000 0.00015 -0.00017 -0.00002 0.00090 D121 3.13874 0.00003 0.00056 -0.00055 0.00001 3.13875 D122 -0.00112 0.00001 -0.00016 0.00059 0.00043 -0.00069 D123 -0.00350 0.00002 0.00049 -0.00051 -0.00002 -0.00352 D124 3.13982 0.00001 -0.00024 0.00064 0.00040 3.14022 Item Value Threshold Converged? Maximum Force 0.000603 0.000002 NO RMS Force 0.000087 0.000001 NO Maximum Displacement 0.032784 0.000006 NO RMS Displacement 0.006251 0.000004 NO Predicted change in Energy=-4.580071D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969310 7.967723 6.694699 2 9 0 -1.995555 10.818704 2.791054 3 9 0 2.387738 9.348600 -0.043595 4 8 0 1.082171 8.427050 4.477478 5 7 0 1.113788 11.209226 5.093792 6 7 0 2.122674 10.936192 5.949010 7 7 0 2.692522 12.637324 4.570609 8 7 0 -0.489586 7.382538 6.491836 9 7 0 3.770465 4.213475 11.975462 10 6 0 3.042251 11.817339 5.595205 11 6 0 1.471137 12.221038 4.281696 12 6 0 -0.109343 10.437913 5.114033 13 6 0 -0.054636 9.195829 4.181332 14 6 0 -1.354309 8.344909 4.378643 15 6 0 -1.373844 7.120919 3.453323 16 6 0 -1.477040 7.893784 5.808573 17 6 0 -2.186752 7.266344 8.049645 18 6 0 -0.865037 7.027775 7.770011 19 6 0 2.984926 4.693321 11.264412 20 6 0 0.124033 6.434828 8.680678 21 6 0 -0.109954 6.366399 10.062503 22 6 0 0.821753 5.793872 10.912763 23 6 0 2.018939 5.281720 10.390895 24 6 0 2.268212 5.351625 9.013157 25 6 0 1.326718 5.923487 8.171645 26 6 0 0.069405 9.646788 2.729725 27 6 0 1.185541 9.286112 1.972912 28 6 0 1.300006 9.712327 0.658345 29 6 0 0.336381 10.497305 0.044286 30 6 0 -0.781875 10.864241 0.786572 31 6 0 -0.894302 10.438178 2.100282 32 1 0 3.997173 11.873162 6.100764 33 1 0 0.819298 12.619963 3.517065 34 1 0 0.899038 7.982098 5.329093 35 1 0 -2.212020 8.981448 4.144581 36 1 0 -2.737921 7.052566 8.954191 37 1 0 -1.020679 6.779450 10.483581 38 1 0 0.632978 5.748364 11.979890 39 1 0 3.193965 4.955593 8.609571 40 1 0 1.515168 5.970587 7.104976 41 1 0 1.958112 8.672832 2.419399 42 1 0 0.459457 10.811567 -0.985996 43 1 0 -1.568269 11.476339 0.358867 44 1 0 -0.939101 11.089384 4.835353 45 1 0 -0.253694 10.113431 6.145928 46 1 0 -0.493756 6.498406 3.630619 47 1 0 -2.268919 6.520753 3.635780 48 1 0 -1.377303 7.430185 2.405314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.930997 0.000000 3 F 8.718336 5.423071 0.000000 4 O 4.641287 4.246932 4.795192 0.000000 5 N 5.453616 3.888846 5.610493 2.849797 0.000000 6 N 5.941057 5.190983 6.205000 3.089311 1.350480 7 N 7.640240 5.334067 5.674459 4.508693 2.192165 8 N 2.555900 5.269817 7.406500 2.760265 4.378227 9 N 9.349086 12.697614 13.143028 9.011154 10.166408 10 C 7.222692 5.851498 6.190244 4.072503 2.083311 11 C 6.605364 4.025731 5.272495 3.818896 1.345720 12 C 4.096309 3.016460 5.832936 2.422494 1.446162 13 C 4.039873 2.886826 4.882473 1.403942 2.500313 14 C 2.848616 3.008537 5.879328 2.439867 3.848019 15 C 3.710674 3.807721 5.598259 2.964268 5.059023 16 C 1.737111 4.234317 7.162463 2.933555 4.267957 17 C 1.714704 6.348905 9.526924 4.979304 5.931016 18 C 2.543179 6.359184 8.776059 4.073126 5.344382 19 C 8.188829 11.581162 12.243336 7.976446 9.167046 20 C 3.982794 7.641904 9.472453 4.749091 6.053118 21 C 4.699176 8.732266 10.828905 6.071239 7.045466 22 C 6.073702 9.957325 11.624551 6.958041 7.954355 23 C 6.764548 10.224087 11.205093 6.763072 8.000871 24 C 6.296892 9.315752 9.900245 5.606899 7.141821 25 C 4.981578 7.996962 8.963667 4.469284 6.120258 26 C 5.270110 2.375123 3.626966 2.359681 3.020061 27 C 6.426212 3.624579 2.348507 2.649816 3.666526 28 C 7.596596 4.078387 1.344685 4.035489 4.684931 29 C 7.845659 3.617452 2.352724 4.949278 5.158363 30 C 6.934020 2.343723 3.610096 4.799724 4.718548 31 C 5.614042 1.354520 4.068805 3.688108 3.686197 32 H 8.008564 6.926678 6.834973 4.796664 3.125495 33 H 6.789274 3.419799 5.083318 4.309526 2.136111 34 H 4.102341 4.781908 5.740151 0.978145 3.242814 35 H 2.846792 2.292248 6.231644 3.357063 4.113999 36 H 2.448746 7.260796 10.606804 6.043448 6.856833 37 H 4.423210 8.743050 11.359545 6.573418 7.295799 38 H 6.770175 10.819068 12.673006 7.978929 8.801735 39 H 7.122192 9.755118 9.737853 5.795246 7.469656 40 H 4.926198 7.378302 7.954522 3.622905 5.625771 41 H 6.561619 4.513799 2.589900 2.250194 3.781343 42 H 8.879017 4.504802 2.597433 5.993600 6.127814 43 H 7.376724 2.555502 4.509904 5.769398 5.448329 44 H 4.162172 2.317007 6.156486 3.361791 2.072560 45 H 3.504251 3.845344 6.772912 2.722524 2.043958 46 H 4.204265 4.650295 5.470508 2.630663 5.188150 47 H 3.455612 4.388698 6.574114 3.946167 5.962407 48 H 4.606761 3.465990 4.883954 3.366990 5.264466 6 7 8 9 10 6 N 0.000000 7 N 2.262424 0.000000 8 N 4.443762 6.436591 0.000000 9 N 9.177596 11.267433 7.632899 0.000000 10 C 1.321824 1.358117 5.739797 9.952725 0.000000 11 C 2.203466 1.322326 5.669236 11.340283 2.087265 12 C 2.434619 3.603217 3.373164 10.043692 3.473742 13 C 3.300641 4.420668 2.969113 10.010180 4.296749 14 C 4.611964 5.902416 2.477799 10.052050 5.733020 15 C 5.745468 6.943658 3.175361 10.370342 6.793078 16 C 4.715285 6.435757 1.305100 8.894465 5.988639 17 C 6.037517 8.047262 2.306652 7.760186 7.353795 18 C 5.245778 7.372885 1.378605 6.862506 6.552602 19 C 8.244418 10.392290 6.487034 1.163149 9.104660 20 C 5.631950 7.871516 2.462866 5.393189 6.856206 21 C 6.541289 8.794274 3.731798 4.832406 7.720485 22 C 7.264620 9.516067 4.877301 3.510254 8.336018 23 C 7.191256 9.403955 5.090068 2.592266 8.170687 24 C 6.371622 8.543868 4.252895 3.511040 7.354385 25 C 5.540837 7.740058 2.872202 4.833742 6.657221 26 C 4.030171 4.383253 4.426373 11.344708 4.664770 27 C 4.405716 4.499961 5.181729 11.509321 4.793275 28 C 5.492337 5.079422 6.531475 12.822546 5.642613 29 C 6.184596 5.533416 7.207974 13.915187 6.314818 30 C 5.923879 5.434537 6.690121 13.789407 6.217337 31 C 4.915574 4.878941 5.365303 12.570846 5.441784 32 H 2.101116 2.151147 6.360004 9.655790 1.081935 33 H 3.232372 2.149238 6.163851 12.285069 3.147124 34 H 3.257032 5.046089 1.907805 8.162220 4.401505 35 H 5.085918 6.132003 3.321581 10.947438 6.144423 36 H 6.909345 8.938402 3.350685 7.716710 8.209521 37 H 6.908076 9.114043 4.071831 5.636045 8.110730 38 H 8.093471 10.324580 5.835187 3.492811 9.132429 39 H 6.632783 8.693311 4.893200 3.494612 7.496197 40 H 5.134448 7.228732 2.527565 5.647605 6.228635 41 H 4.196192 4.569930 4.923497 10.699945 4.598806 42 H 7.132750 6.260657 8.281116 14.916333 7.141050 43 H 6.720455 6.102539 7.452253 14.703624 6.985155 44 H 3.261621 3.956627 4.084937 10.974484 4.118064 45 H 2.522467 4.187106 2.762801 9.218828 3.750980 46 H 5.649300 6.980134 2.994707 9.645771 6.682364 47 H 6.643285 7.931094 3.473580 10.552156 7.752528 48 H 6.090953 6.954587 4.182101 11.332893 6.996783 11 12 13 14 15 11 C 0.000000 12 C 2.523933 0.000000 13 C 3.389682 1.554251 0.000000 14 C 4.797595 2.543895 1.565933 0.000000 15 C 5.898418 3.919103 2.564286 1.534520 0.000000 16 C 5.454193 2.970786 2.523186 1.504420 2.480962 17 C 7.219874 4.795028 4.820028 3.915677 4.669919 18 C 6.678025 4.387975 4.270342 3.670913 4.347568 19 C 10.378651 8.966716 8.926452 8.920587 9.268507 20 C 7.392290 5.366573 5.281965 4.933701 5.480838 21 C 8.378208 6.408164 6.526630 6.145664 6.771113 22 C 9.257495 7.487278 7.592992 7.344234 7.888279 23 C 9.261563 7.678619 7.627492 7.543813 7.938736 24 C 8.379194 6.835661 6.596973 6.600085 6.877988 25 C 7.403493 5.638378 5.342186 5.238135 5.566816 26 C 3.316660 2.518483 1.525095 2.537869 2.997762 27 C 3.745109 3.587480 2.534425 3.622739 3.664714 28 C 4.410396 4.729260 3.809628 4.770307 4.655832 29 C 4.713234 5.089650 4.354525 5.126196 5.093760 30 C 4.374111 4.400110 3.851866 4.424667 4.634053 31 C 3.678649 3.114299 2.565003 3.127988 3.614539 32 H 3.132234 4.460612 5.222020 6.637216 7.644645 33 H 1.081062 2.859025 3.595790 4.872675 5.920593 34 H 4.403743 2.663477 1.923536 2.472359 3.070201 35 H 4.907075 2.735393 2.168321 1.093451 2.154517 36 H 8.140115 5.754720 5.879947 4.951785 5.667885 37 H 8.618782 6.561016 6.818391 6.311279 7.047400 38 H 10.092582 8.347628 8.554258 8.274679 8.866430 39 H 8.630488 7.292904 6.938465 7.076370 7.220831 40 H 6.858643 5.153629 4.627544 4.615647 4.796272 41 H 4.036714 3.827654 2.725635 3.862422 3.818294 42 H 5.546051 6.137874 5.438399 6.176851 6.057180 43 H 5.018082 5.081180 4.701388 5.100022 5.346321 44 H 2.719637 1.091135 2.189880 2.813028 4.224657 45 H 3.300366 1.091299 2.177442 2.731724 4.178515 46 H 6.085493 4.227056 2.787867 2.170176 1.092479 47 H 6.848247 4.710960 3.515211 2.171613 1.093000 48 H 5.881045 4.241616 2.832170 2.175149 1.092694 16 17 18 19 20 16 C 0.000000 17 C 2.433059 0.000000 18 C 2.229743 1.371875 0.000000 19 C 7.740690 6.610706 5.699363 0.000000 20 C 3.597356 2.535615 1.469408 4.230041 0.000000 21 C 4.722048 3.028958 2.502616 3.717803 1.403165 22 C 5.978866 4.406441 3.774212 2.452384 2.424839 23 C 6.327908 5.206536 4.270253 1.429118 2.800923 24 C 5.546065 4.943805 3.764590 2.452589 2.425155 25 C 4.162600 3.763325 2.486876 3.718625 1.402510 26 C 3.865724 6.249665 5.756465 10.289703 6.762656 27 C 4.872393 7.237299 6.550672 10.519671 7.365510 28 C 6.127311 8.530629 7.903798 11.854031 8.745441 29 C 6.579804 8.993947 8.553822 12.907062 9.546522 30 C 5.875999 8.226224 7.968299 12.730050 9.097102 31 C 4.534859 6.864829 6.616459 11.490565 7.769519 32 H 6.774056 7.953731 7.064365 8.901574 7.157699 33 H 5.732446 7.631635 7.224756 11.293493 8.087162 34 H 2.425582 4.175620 3.159236 7.098943 3.771975 35 H 2.119452 4.265178 4.333006 9.802463 5.702507 36 H 3.491758 1.080598 2.215986 6.607129 2.940611 37 H 4.827598 2.742414 2.729350 4.583285 2.163236 38 H 6.865868 5.069710 4.648013 2.675198 3.408087 39 H 6.188444 5.882618 4.634037 2.675942 3.408471 40 H 3.785850 4.034303 2.687991 4.592658 2.152583 41 H 4.888117 7.131464 6.269404 9.753210 6.897544 42 H 7.643929 10.060508 9.630109 13.924203 10.616634 43 H 6.522447 8.789462 8.672330 13.626145 9.875892 44 H 3.383547 5.148198 5.011424 9.881317 6.130389 45 H 2.556797 3.932779 3.540148 8.128046 4.483274 46 H 2.767203 4.794138 4.189588 8.581047 5.088104 47 H 2.689484 4.477149 4.395432 9.441315 5.584317 48 H 3.436138 5.704430 5.404102 10.247101 6.528777 21 22 23 24 25 21 C 0.000000 22 C 1.385211 0.000000 23 C 2.411754 1.402818 0.000000 24 C 2.790441 2.428235 1.401851 0.000000 25 C 2.415686 2.790254 2.411660 1.386210 0.000000 26 C 8.035095 9.075963 9.030395 7.922417 6.712548 27 C 8.697384 9.604635 9.359067 8.137408 7.053472 28 C 10.080744 10.987999 10.717728 9.473966 8.414613 29 C 10.845656 11.852496 11.708358 10.519061 9.378409 30 C 10.330776 11.437657 11.456532 10.361885 9.132169 31 C 8.977279 10.108128 10.188734 9.146713 7.885228 32 H 7.930214 8.378329 8.109609 7.348591 6.842406 33 H 9.100182 10.064387 10.126129 9.226869 8.171008 34 H 5.102324 5.997639 5.845345 4.729308 3.535660 35 H 6.802864 8.072962 8.402704 7.546597 6.171793 36 H 2.933495 4.253422 5.275200 5.287537 4.290511 37 H 1.085052 2.133101 3.389847 3.875259 3.404114 38 H 2.147158 1.084650 2.159525 3.410703 3.874877 39 H 3.875211 3.410981 2.158741 1.084777 2.148304 40 H 3.397742 3.874441 3.394936 2.142742 1.084212 41 H 8.247033 9.039743 8.663030 7.389467 6.406707 42 H 11.922795 12.918552 12.745385 11.535407 10.416710 43 H 11.063395 12.222412 12.324080 11.275080 10.012722 44 H 7.093459 8.250938 8.564054 7.788631 6.553722 45 H 5.422219 6.522108 6.821293 6.103753 4.914962 46 H 6.444677 7.433476 7.314048 6.157539 4.926010 47 H 6.781425 7.939465 8.096451 7.132223 5.818884 48 H 7.833923 8.938124 8.939791 7.827757 6.544650 26 27 28 29 30 26 C 0.000000 27 C 1.395927 0.000000 28 C 2.410247 1.386669 0.000000 29 C 2.829530 2.430568 1.386301 0.000000 30 C 2.445958 2.787225 2.382766 1.391448 0.000000 31 C 1.396864 2.381014 2.724157 2.396914 1.385641 32 H 5.634538 5.624702 6.447004 7.209391 7.217885 33 H 3.165757 3.692303 4.105814 4.098668 3.619655 34 H 3.196279 3.611992 4.997035 5.879799 5.636197 35 H 2.765754 4.043808 5.002234 5.060097 4.106878 36 H 7.304454 8.313876 9.602096 10.035136 9.223067 37 H 8.338597 9.142332 10.512973 11.164360 10.524947 38 H 10.053898 10.628292 12.013963 12.849088 12.388073 39 H 8.145107 8.175108 9.457039 10.594360 10.579165 40 H 5.894701 6.118777 7.456941 8.469596 8.315436 41 H 2.147581 1.082741 2.148247 3.405859 3.869874 42 H 3.913493 3.407249 2.149117 1.084153 2.164642 43 H 3.413239 3.871138 3.380595 2.164523 1.084440 44 H 2.744420 3.994930 4.935310 4.993169 4.058083 45 H 3.463033 4.491093 5.717381 6.142116 5.437406 46 H 3.322810 3.652305 4.730886 5.435265 5.218441 47 H 4.007592 4.727117 5.638128 5.958136 5.403256 48 H 2.666746 3.193683 3.927857 4.233012 3.842864 31 32 33 34 35 31 C 0.000000 32 H 6.479936 0.000000 33 H 3.115106 4.163184 0.000000 34 H 4.435496 5.033319 4.979919 0.000000 35 H 2.835066 7.123394 4.777180 3.475694 0.000000 36 H 7.863674 8.760233 8.556404 5.218509 5.208599 37 H 9.147785 8.386527 9.275206 5.630312 6.815498 38 H 11.042354 9.132091 10.902889 7.020929 8.940856 39 H 9.441584 7.402163 9.503432 5.018760 8.085067 40 H 7.128245 6.481449 7.587591 2.753099 5.632153 41 H 3.369651 5.286997 4.252247 3.172549 4.523438 42 H 3.390751 7.991532 4.865936 6.933936 6.067037 43 H 2.136477 8.006310 4.120990 6.557474 4.579359 44 H 2.811884 5.155810 2.678157 3.643867 2.557515 45 H 4.108904 4.600932 3.787472 2.557067 3.020234 46 H 4.245488 7.426848 6.261826 2.650666 3.063019 47 H 4.426460 8.601648 6.837510 3.877988 2.513392 48 H 3.061757 7.891856 5.744114 3.746308 2.475523 36 37 38 39 40 36 H 0.000000 37 H 2.315718 0.000000 38 H 4.713678 2.456961 0.000000 39 H 6.301058 4.959999 4.306529 0.000000 40 H 4.762252 4.301134 4.959075 2.472322 0.000000 41 H 8.208623 8.802790 10.085211 7.325532 5.427058 42 H 11.097775 12.247447 13.920500 11.569134 9.487541 43 H 9.737425 11.174545 13.141665 11.544397 9.237471 44 H 6.041231 7.105256 9.057722 8.303634 6.113649 45 H 4.840104 5.524393 7.339966 6.675266 4.605627 46 H 5.803774 6.878933 8.458275 6.385101 4.047904 47 H 5.365471 6.965444 8.868019 7.551915 5.163073 48 H 6.699377 8.112276 9.926845 8.094003 5.708208 41 42 43 44 45 41 H 0.000000 42 H 4.291488 0.000000 43 H 4.953868 2.522350 0.000000 44 H 4.480000 5.993434 4.537016 0.000000 45 H 4.566665 7.201411 6.088982 1.771969 0.000000 46 H 3.493829 6.389452 6.052996 4.767263 4.410535 47 H 4.896818 6.871385 5.982216 4.907116 4.823828 48 H 3.559405 5.129173 4.538257 4.414391 4.738618 46 47 48 46 H 0.000000 47 H 1.775311 0.000000 48 H 1.774891 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): 0.2292955 0.0722827 0.0655438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2684211999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.001765 -0.000654 0.000795 Rot= 1.000000 0.000014 -0.000002 -0.000054 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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1618 1399. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2311 237. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931610 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 -0.000114601 -0.000054207 -0.000011871 2 9 0.000012184 -0.000002100 0.000011717 3 9 0.000009768 -0.000006330 0.000003787 4 8 -0.000050161 -0.000100266 0.000187972 5 7 0.000072688 0.000062993 -0.000019861 6 7 0.000003488 -0.000081045 0.000066412 7 7 -0.000011009 0.000056736 -0.000068654 8 7 -0.000058664 -0.000055637 -0.000064497 9 7 0.000056244 -0.000004648 0.000042886 10 6 -0.000124824 -0.000049492 -0.000021894 11 6 0.000069655 0.000043734 -0.000009389 12 6 -0.000004487 -0.000034527 0.000033732 13 6 0.000026512 0.000021903 0.000003220 14 6 -0.000131445 0.000036471 0.000018320 15 6 0.000050197 0.000021175 -0.000006387 16 6 0.000240242 0.000057992 0.000005812 17 6 0.000014095 0.000063728 0.000029900 18 6 -0.000026988 -0.000011988 -0.000023686 19 6 -0.000095974 -0.000006109 -0.000078598 20 6 -0.000051077 0.000003330 0.000031091 21 6 -0.000011006 -0.000003074 0.000030216 22 6 -0.000019405 0.000004525 0.000042917 23 6 0.000027049 0.000009108 0.000014140 24 6 0.000036065 -0.000009389 -0.000029190 25 6 0.000074119 -0.000031414 -0.000019265 26 6 -0.000028469 0.000026146 0.000038368 27 6 -0.000004560 0.000012670 -0.000018059 28 6 0.000036052 -0.000016738 0.000011469 29 6 -0.000063133 0.000019663 0.000013471 30 6 0.000015695 0.000007386 -0.000040862 31 6 0.000042493 -0.000042531 0.000039144 32 1 -0.000010439 -0.000005679 -0.000004358 33 1 -0.000001444 0.000005736 0.000018726 34 1 0.000036516 0.000082598 -0.000189132 35 1 -0.000017843 -0.000056993 -0.000004927 36 1 0.000016188 0.000016861 0.000014394 37 1 0.000009225 -0.000006979 0.000001494 38 1 -0.000011340 0.000006652 -0.000003868 39 1 -0.000000763 0.000000007 -0.000009571 40 1 -0.000008365 0.000009464 0.000005736 41 1 0.000010059 -0.000006416 -0.000013103 42 1 0.000002141 0.000002657 -0.000006707 43 1 0.000002862 0.000000137 0.000007457 44 1 0.000008165 -0.000010875 -0.000004539 45 1 -0.000015360 0.000011150 -0.000018413 46 1 -0.000011241 -0.000007813 -0.000001923 47 1 0.000002875 0.000016251 0.000002795 48 1 -0.000001979 0.000005178 -0.000006422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240242 RMS 0.000047733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209020 RMS 0.000027335 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -4.46D-06 DEPred=-4.58D-06 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 1.2570D-01 5.4149D-02 Trust test= 9.74D-01 RLast= 1.80D-02 DXMaxT set to 7.47D-02 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00250 0.00312 0.00332 0.00641 0.00806 Eigenvalues --- 0.00931 0.01161 0.01274 0.01555 0.01600 Eigenvalues --- 0.01791 0.01865 0.02052 0.02067 0.02072 Eigenvalues --- 0.02129 0.02138 0.02150 0.02173 0.02174 Eigenvalues --- 0.02175 0.02198 0.02204 0.02210 0.02226 Eigenvalues --- 0.02229 0.02236 0.02245 0.02255 0.02260 Eigenvalues --- 0.02357 0.02479 0.02486 0.02628 0.02980 Eigenvalues --- 0.03391 0.04475 0.04635 0.05017 0.05410 Eigenvalues --- 0.05559 0.05609 0.05840 0.05936 0.06140 Eigenvalues --- 0.06906 0.08212 0.08516 0.09603 0.12724 Eigenvalues --- 0.15672 0.15744 0.15933 0.15985 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16022 0.16143 0.17023 0.18208 Eigenvalues --- 0.18912 0.19308 0.21158 0.21878 0.22036 Eigenvalues --- 0.22389 0.22884 0.23261 0.23401 0.23651 Eigenvalues --- 0.23946 0.24261 0.24605 0.24945 0.24984 Eigenvalues --- 0.25009 0.25024 0.25131 0.25812 0.26098 Eigenvalues --- 0.27508 0.27707 0.29095 0.29983 0.30295 Eigenvalues --- 0.30701 0.32339 0.33354 0.34396 0.34453 Eigenvalues --- 0.34529 0.34591 0.34666 0.34793 0.35327 Eigenvalues --- 0.35414 0.35432 0.35449 0.35484 0.35491 Eigenvalues --- 0.35669 0.35797 0.35854 0.35940 0.36087 Eigenvalues --- 0.38655 0.39531 0.40919 0.41622 0.42340 Eigenvalues --- 0.42875 0.42973 0.45366 0.45841 0.46533 Eigenvalues --- 0.46623 0.46754 0.46895 0.47335 0.47646 Eigenvalues --- 0.47708 0.48002 0.48801 0.50682 0.52075 Eigenvalues --- 0.52346 0.53924 0.54302 0.56684 0.59314 Eigenvalues --- 0.63061 0.63699 1.25876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.86978721D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29419 -0.07829 0.16442 0.09363 -0.29778 RFO-DIIS coefs: 0.03928 -0.08044 -0.08457 -0.04152 -0.00891 Iteration 1 RMS(Cart)= 0.00277747 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28266 0.00009 -0.00019 0.00039 0.00021 3.28287 R2 3.24032 0.00001 0.00002 0.00001 0.00003 3.24035 R3 2.55967 -0.00000 0.00014 -0.00006 0.00007 2.55975 R4 2.54109 0.00001 -0.00016 0.00005 -0.00012 2.54097 R5 2.65307 -0.00000 -0.00018 0.00007 -0.00010 2.65296 R6 1.84843 -0.00021 -0.00007 -0.00038 -0.00044 1.84798 R7 2.55204 -0.00004 -0.00003 -0.00011 -0.00015 2.55189 R8 2.54304 0.00005 0.00012 0.00011 0.00023 2.54327 R9 2.73285 0.00001 -0.00016 0.00015 -0.00001 2.73284 R10 2.49788 -0.00003 0.00005 -0.00008 -0.00003 2.49785 R11 2.56647 0.00005 -0.00007 0.00016 0.00009 2.56656 R12 2.49883 -0.00007 -0.00007 -0.00015 -0.00022 2.49861 R13 2.46628 -0.00005 0.00006 -0.00007 -0.00001 2.46627 R14 2.60519 0.00003 -0.00010 0.00011 0.00001 2.60520 R15 2.19803 0.00007 -0.00004 0.00010 0.00005 2.19809 R16 2.04456 -0.00001 0.00001 -0.00005 -0.00004 2.04452 R17 2.04291 -0.00001 0.00002 -0.00007 -0.00004 2.04287 R18 2.93711 -0.00002 0.00004 0.00004 0.00008 2.93719 R19 2.06195 -0.00001 0.00003 -0.00010 -0.00007 2.06188 R20 2.06226 -0.00002 0.00008 -0.00014 -0.00006 2.06219 R21 2.95918 0.00002 0.00000 0.00021 0.00021 2.95940 R22 2.88201 -0.00004 0.00026 -0.00017 0.00009 2.88210 R23 2.89982 -0.00002 0.00003 -0.00008 -0.00005 2.89977 R24 2.84294 -0.00002 -0.00007 0.00001 -0.00006 2.84288 R25 2.06632 -0.00002 0.00004 -0.00013 -0.00009 2.06623 R26 2.06449 -0.00000 0.00001 -0.00001 0.00000 2.06449 R27 2.06547 -0.00001 -0.00001 -0.00008 -0.00009 2.06538 R28 2.06489 0.00001 -0.00000 0.00005 0.00005 2.06494 R29 2.59247 -0.00000 0.00005 -0.00002 0.00003 2.59250 R30 2.04203 0.00000 0.00000 0.00001 0.00002 2.04205 R31 2.77678 0.00003 -0.00003 0.00012 0.00009 2.77687 R32 2.70064 -0.00004 0.00005 -0.00022 -0.00017 2.70047 R33 2.65160 0.00003 -0.00001 0.00017 0.00016 2.65175 R34 2.65036 0.00007 -0.00006 0.00031 0.00025 2.65061 R35 2.61767 -0.00001 -0.00005 -0.00005 -0.00009 2.61758 R36 2.05045 -0.00001 0.00002 -0.00005 -0.00003 2.05042 R37 2.65094 0.00004 0.00001 0.00021 0.00022 2.65116 R38 2.04969 -0.00000 0.00002 -0.00000 0.00002 2.04971 R39 2.64911 0.00003 -0.00003 0.00014 0.00011 2.64922 R40 2.61956 -0.00001 -0.00002 -0.00007 -0.00009 2.61947 R41 2.04993 0.00000 0.00002 0.00002 0.00005 2.04998 R42 2.04886 -0.00001 0.00000 -0.00003 -0.00002 2.04884 R43 2.63792 0.00003 -0.00003 0.00008 0.00005 2.63797 R44 2.63969 -0.00007 0.00005 -0.00018 -0.00013 2.63956 R45 2.62042 -0.00001 0.00006 -0.00000 0.00006 2.62049 R46 2.04608 0.00001 -0.00002 0.00004 0.00001 2.04610 R47 2.61973 0.00004 -0.00003 0.00015 0.00012 2.61985 R48 2.62946 -0.00003 0.00002 -0.00010 -0.00008 2.62938 R49 2.04875 0.00001 -0.00001 0.00004 0.00003 2.04879 R50 2.61848 0.00002 -0.00007 0.00006 -0.00001 2.61848 R51 2.04930 -0.00001 0.00001 -0.00002 -0.00001 2.04928 A1 1.56442 -0.00002 0.00003 -0.00005 -0.00002 1.56440 A2 1.85578 0.00001 0.00052 -0.00021 0.00030 1.85608 A3 1.91324 0.00006 -0.00015 0.00037 0.00022 1.91346 A4 2.11198 -0.00009 0.00044 -0.00064 -0.00021 2.11177 A5 2.25758 0.00003 -0.00024 0.00025 0.00001 2.25759 A6 1.78794 -0.00009 0.00023 -0.00062 -0.00039 1.78755 A7 1.78504 -0.00006 0.00021 -0.00045 -0.00024 1.78480 A8 1.96075 -0.00000 -0.00008 -0.00006 -0.00014 1.96060 A9 2.01005 0.00010 -0.00025 0.00067 0.00042 2.01047 A10 2.12156 -0.00005 0.00010 -0.00038 -0.00028 2.12129 A11 2.15154 -0.00004 0.00015 -0.00029 -0.00014 2.15141 A12 1.92850 -0.00000 -0.00004 0.00003 -0.00001 1.92849 A13 2.14619 -0.00000 0.00004 -0.00006 -0.00003 2.14617 A14 2.20843 0.00000 0.00001 0.00003 0.00004 2.20847 A15 1.96932 -0.00002 0.00018 -0.00012 0.00006 1.96938 A16 1.89775 0.00000 -0.00021 0.00027 0.00006 1.89781 A17 1.85844 0.00002 0.00030 0.00004 0.00034 1.85878 A18 1.92905 0.00001 -0.00024 0.00014 -0.00010 1.92895 A19 1.91184 -0.00000 -0.00001 -0.00015 -0.00016 1.91168 A20 1.89488 -0.00001 -0.00000 -0.00019 -0.00019 1.89469 A21 1.91720 0.00002 0.00008 0.00015 0.00023 1.91743 A22 1.92614 -0.00002 0.00007 -0.00023 -0.00016 1.92598 A23 1.87217 0.00000 0.00009 0.00001 0.00010 1.87227 A24 1.90649 0.00000 -0.00010 0.00011 0.00001 1.90650 A25 1.91531 -0.00002 0.00001 -0.00011 -0.00009 1.91522 A26 1.92635 0.00002 -0.00015 0.00007 -0.00009 1.92627 A27 1.94767 -0.00003 0.00007 -0.00046 -0.00038 1.94729 A28 1.92881 -0.00005 0.00012 -0.00062 -0.00050 1.92831 A29 1.88360 0.00005 -0.00019 0.00080 0.00061 1.88421 A30 1.91020 0.00006 -0.00021 0.00049 0.00028 1.91048 A31 1.90209 -0.00002 0.00011 -0.00021 -0.00010 1.90200 A32 1.89023 -0.00000 0.00011 0.00001 0.00012 1.89035 A33 1.92452 0.00002 -0.00014 0.00019 0.00006 1.92458 A34 1.92596 -0.00002 0.00006 -0.00022 -0.00015 1.92581 A35 1.93117 -0.00000 0.00010 -0.00004 0.00006 1.93123 A36 1.89624 -0.00000 -0.00002 0.00002 0.00000 1.89625 A37 1.89597 -0.00000 -0.00009 0.00011 0.00002 1.89599 A38 1.88907 0.00001 0.00008 -0.00006 0.00002 1.88909 A39 1.98186 0.00001 0.00007 -0.00000 0.00006 1.98192 A40 2.14382 -0.00007 0.00042 -0.00035 0.00006 2.14388 A41 2.15718 0.00006 -0.00047 0.00035 -0.00012 2.15706 A42 1.92811 0.00000 -0.00009 0.00002 -0.00007 1.92804 A43 2.10551 0.00001 -0.00004 0.00009 0.00005 2.10555 A44 2.24930 -0.00001 0.00014 -0.00013 0.00000 2.24931 A45 1.98955 0.00001 0.00008 0.00010 0.00018 1.98973 A46 2.08878 0.00000 -0.00011 0.00002 -0.00009 2.08869 A47 2.20476 -0.00002 0.00003 -0.00011 -0.00009 2.20467 A48 2.11503 0.00002 0.00003 0.00002 0.00005 2.11508 A49 2.09369 -0.00002 -0.00003 -0.00011 -0.00014 2.09356 A50 2.07446 0.00000 -0.00000 0.00009 0.00009 2.07455 A51 2.10886 -0.00000 0.00001 -0.00006 -0.00005 2.10880 A52 2.09852 0.00001 -0.00002 0.00013 0.00011 2.09863 A53 2.07565 -0.00000 0.00001 -0.00006 -0.00005 2.07560 A54 2.09043 -0.00001 0.00004 -0.00013 -0.00009 2.09034 A55 2.09922 -0.00001 0.00006 -0.00014 -0.00008 2.09914 A56 2.09349 0.00002 -0.00010 0.00027 0.00018 2.09367 A57 2.09414 -0.00001 0.00002 -0.00011 -0.00009 2.09405 A58 2.09561 -0.00002 0.00008 -0.00019 -0.00011 2.09550 A59 2.09343 0.00003 -0.00010 0.00030 0.00020 2.09363 A60 2.09026 -0.00002 0.00009 -0.00023 -0.00014 2.09013 A61 2.09346 0.00002 -0.00009 0.00025 0.00016 2.09362 A62 2.09945 0.00000 0.00000 -0.00002 -0.00002 2.09943 A63 2.10888 0.00000 -0.00004 0.00003 -0.00001 2.10888 A64 2.08321 -0.00001 -0.00001 -0.00002 -0.00002 2.08319 A65 2.09106 0.00001 0.00004 -0.00002 0.00003 2.09108 A66 2.09979 0.00005 -0.00006 0.00027 0.00021 2.10000 A67 2.14160 -0.00005 0.00008 -0.00022 -0.00014 2.14146 A68 2.04172 -0.00000 -0.00002 -0.00005 -0.00007 2.04165 A69 2.09503 0.00000 0.00003 0.00002 0.00005 2.09508 A70 2.08667 0.00002 -0.00014 0.00013 -0.00001 2.08666 A71 2.10148 -0.00002 0.00011 -0.00015 -0.00004 2.10144 A72 2.06974 -0.00001 0.00008 -0.00005 0.00003 2.06977 A73 2.07627 0.00002 -0.00002 0.00011 0.00009 2.07635 A74 2.13718 -0.00001 -0.00005 -0.00006 -0.00011 2.13706 A75 2.06196 -0.00000 0.00003 0.00004 0.00007 2.06203 A76 2.10153 -0.00000 -0.00008 -0.00001 -0.00010 2.10143 A77 2.11970 0.00000 0.00005 -0.00002 0.00003 2.11972 A78 2.08276 -0.00001 -0.00000 -0.00007 -0.00007 2.08269 A79 2.11909 0.00001 0.00004 0.00003 0.00007 2.11916 A80 2.08133 -0.00000 -0.00004 0.00004 -0.00000 2.08133 A81 2.08320 -0.00003 0.00006 -0.00017 -0.00011 2.08308 A82 2.05227 0.00001 -0.00007 0.00005 -0.00002 2.05225 A83 2.14772 0.00002 0.00001 0.00012 0.00013 2.14785 A84 3.14133 -0.00000 0.00071 -0.00051 0.00020 3.14153 A85 3.14280 -0.00005 0.00023 -0.00160 -0.00137 3.14143 D1 -0.00000 0.00006 -0.00066 0.00257 0.00191 0.00191 D2 3.11494 0.00005 -0.00016 0.00224 0.00208 3.11702 D3 0.00772 -0.00005 0.00046 -0.00236 -0.00190 0.00582 D4 -3.11131 -0.00003 0.00047 -0.00138 -0.00092 -3.11222 D5 1.27748 0.00001 0.00038 0.00031 0.00070 1.27818 D6 -0.82562 0.00001 0.00041 0.00023 0.00064 -0.82499 D7 -2.92486 0.00000 0.00050 0.00028 0.00077 -2.92409 D8 0.00168 -0.00000 -0.00019 0.00004 -0.00015 0.00153 D9 3.11601 -0.00000 0.00120 -0.00043 0.00077 3.11678 D10 -0.00251 0.00000 0.00038 0.00013 0.00050 -0.00201 D11 -3.13313 0.00001 -0.00036 0.00051 0.00015 -3.13298 D12 -3.11389 0.00001 -0.00118 0.00067 -0.00051 -3.11440 D13 0.03868 0.00001 -0.00193 0.00106 -0.00087 0.03781 D14 -1.56098 0.00001 0.00188 0.00087 0.00275 -1.55824 D15 2.57558 0.00002 0.00222 0.00058 0.00280 2.57838 D16 0.53691 0.00001 0.00217 0.00064 0.00281 0.53972 D17 1.54740 0.00001 0.00358 0.00029 0.00387 1.55127 D18 -0.59922 0.00001 0.00392 -0.00000 0.00392 -0.59530 D19 -2.63789 0.00001 0.00387 0.00006 0.00394 -2.63395 D20 -0.00036 0.00000 -0.00005 -0.00020 -0.00025 -0.00061 D21 3.13361 0.00000 0.00014 0.00011 0.00025 3.13386 D22 -0.00108 -0.00000 0.00027 0.00027 0.00054 -0.00054 D23 -3.13490 -0.00000 0.00008 -0.00005 0.00003 -3.13487 D24 0.00211 -0.00000 -0.00038 -0.00023 -0.00060 0.00150 D25 3.13224 -0.00001 0.00040 -0.00063 -0.00023 3.13201 D26 -0.00778 -0.00004 0.00066 -0.00202 -0.00136 -0.00914 D27 -3.12249 -0.00003 0.00014 -0.00168 -0.00153 -3.12402 D28 0.01408 0.00000 -0.00030 0.00015 -0.00015 0.01393 D29 3.14155 0.00001 -0.00056 0.00084 0.00028 -3.14136 D30 0.92519 0.00001 0.00110 -0.00039 0.00070 0.92589 D31 3.04013 -0.00000 0.00117 -0.00052 0.00066 3.04079 D32 -1.12902 0.00001 0.00093 -0.00043 0.00050 -1.12852 D33 3.05427 0.00001 0.00078 -0.00003 0.00075 3.05502 D34 -1.11396 -0.00000 0.00085 -0.00015 0.00070 -1.11326 D35 1.00006 0.00000 0.00061 -0.00007 0.00054 1.00061 D36 -1.14179 0.00000 0.00062 -0.00027 0.00034 -1.14144 D37 0.97316 -0.00001 0.00069 -0.00039 0.00030 0.97346 D38 3.08719 -0.00000 0.00045 -0.00031 0.00014 3.08733 D39 -1.05850 -0.00001 0.00039 0.00034 0.00073 -1.05776 D40 1.07134 0.00001 0.00026 0.00022 0.00047 1.07182 D41 3.13528 0.00001 0.00034 0.00036 0.00069 3.13598 D42 3.11518 -0.00002 0.00031 0.00023 0.00054 3.11572 D43 -1.03817 -0.00000 0.00018 0.00011 0.00029 -1.03788 D44 1.02577 -0.00001 0.00026 0.00025 0.00050 1.02628 D45 1.00788 -0.00001 0.00045 0.00025 0.00071 1.00858 D46 3.13772 0.00001 0.00032 0.00013 0.00045 3.13816 D47 -1.08153 0.00001 0.00040 0.00027 0.00066 -1.08086 D48 -0.01133 -0.00000 -0.00065 0.00048 -0.00017 -0.01151 D49 -3.13928 -0.00001 -0.00090 0.00002 -0.00088 -3.14016 D50 2.07073 0.00001 -0.00050 0.00060 0.00011 2.07084 D51 -1.05722 0.00001 -0.00075 0.00015 -0.00060 -1.05782 D52 -2.11043 0.00001 -0.00070 0.00071 0.00001 -2.11042 D53 1.04480 0.00001 -0.00096 0.00026 -0.00070 1.04410 D54 1.00717 -0.00002 -0.00039 0.00078 0.00039 1.00756 D55 3.10211 -0.00002 -0.00045 0.00079 0.00033 3.10245 D56 -1.09079 -0.00003 -0.00025 0.00054 0.00029 -1.09050 D57 -1.13336 0.00003 -0.00044 0.00153 0.00109 -1.13227 D58 0.96158 0.00002 -0.00051 0.00154 0.00103 0.96261 D59 3.05186 0.00002 -0.00031 0.00130 0.00099 3.05285 D60 3.08563 0.00001 -0.00051 0.00136 0.00085 3.08647 D61 -1.10262 0.00001 -0.00058 0.00137 0.00079 -1.10183 D62 0.98766 -0.00000 -0.00038 0.00112 0.00075 0.98841 D63 2.37006 0.00001 -0.00286 -0.00023 -0.00309 2.36696 D64 -0.80087 -0.00000 -0.00230 -0.00061 -0.00291 -0.80378 D65 -1.76140 -0.00002 -0.00283 -0.00089 -0.00372 -1.76513 D66 1.35086 -0.00003 -0.00227 -0.00127 -0.00354 1.34732 D67 0.31017 -0.00002 -0.00276 -0.00086 -0.00361 0.30656 D68 -2.86075 -0.00003 -0.00220 -0.00123 -0.00343 -2.86418 D69 -0.01380 0.00004 -0.00020 0.00178 0.00158 -0.01222 D70 -3.14016 0.00003 0.00008 0.00103 0.00111 -3.13905 D71 3.10285 0.00001 -0.00021 0.00070 0.00049 3.10335 D72 -0.02350 0.00000 0.00007 -0.00005 0.00003 -0.02348 D73 2.86309 0.00001 0.00088 0.00042 0.00129 2.86438 D74 -0.27963 0.00001 0.00072 0.00065 0.00137 -0.27827 D75 -0.29453 0.00001 0.00058 0.00121 0.00179 -0.29274 D76 2.84594 0.00002 0.00043 0.00143 0.00186 2.84780 D77 3.13033 -0.00000 -0.00017 0.00007 -0.00009 3.13023 D78 -0.03025 0.00000 -0.00014 0.00021 0.00007 -0.03018 D79 -0.01015 -0.00000 -0.00001 -0.00016 -0.00017 -0.01031 D80 3.11246 -0.00000 0.00001 -0.00001 -0.00000 3.11246 D81 -3.13353 0.00000 0.00016 -0.00010 0.00006 -3.13347 D82 -0.00075 0.00000 0.00016 -0.00001 0.00015 -0.00060 D83 0.00696 0.00000 0.00000 0.00013 0.00013 0.00709 D84 3.13974 0.00000 0.00001 0.00021 0.00022 3.13996 D85 0.00641 0.00000 -0.00000 0.00006 0.00006 0.00647 D86 3.13841 0.00000 0.00005 0.00009 0.00013 3.13854 D87 -3.11644 -0.00000 -0.00002 -0.00008 -0.00011 -3.11655 D88 0.01555 -0.00000 0.00002 -0.00005 -0.00003 0.01552 D89 3.13865 0.00000 0.00009 0.00007 0.00017 3.13882 D90 0.00062 0.00000 0.00003 0.00006 0.00009 0.00071 D91 0.00663 0.00000 0.00004 0.00005 0.00009 0.00672 D92 -3.13141 0.00000 -0.00002 0.00004 0.00001 -3.13139 D93 3.14140 -0.00000 -0.00010 -0.00010 -0.00020 3.14120 D94 0.00357 -0.00000 -0.00010 -0.00004 -0.00014 0.00342 D95 -0.00375 -0.00000 -0.00003 -0.00009 -0.00013 -0.00388 D96 -3.14159 -0.00000 -0.00003 -0.00003 -0.00007 3.14153 D97 -0.00011 0.00000 0.00002 -0.00000 0.00002 -0.00009 D98 -3.13284 -0.00000 0.00001 -0.00009 -0.00007 -3.13291 D99 3.13772 -0.00000 0.00002 -0.00006 -0.00005 3.13767 D100 0.00499 -0.00000 0.00001 -0.00015 -0.00014 0.00485 D101 -3.12842 -0.00000 -0.00020 -0.00025 -0.00045 -3.12887 D102 0.01340 0.00000 -0.00034 -0.00002 -0.00036 0.01304 D103 0.00029 -0.00000 0.00004 0.00017 0.00022 0.00051 D104 -3.14107 0.00000 -0.00010 0.00041 0.00031 -3.14077 D105 -0.01061 0.00001 0.00017 0.00050 0.00067 -0.00995 D106 3.12879 0.00000 0.00017 0.00023 0.00040 3.12919 D107 -3.13899 0.00000 -0.00008 0.00006 -0.00002 -3.13901 D108 0.00041 0.00000 -0.00007 -0.00021 -0.00029 0.00013 D109 3.14082 0.00000 0.00001 -0.00002 -0.00001 3.14081 D110 -0.00073 -0.00000 0.00004 -0.00011 -0.00007 -0.00080 D111 -0.00100 -0.00000 0.00016 -0.00026 -0.00010 -0.00110 D112 3.14063 -0.00000 0.00019 -0.00034 -0.00016 3.14047 D113 -3.14110 0.00000 -0.00006 -0.00003 -0.00009 -3.14119 D114 0.00053 -0.00000 0.00001 -0.00007 -0.00006 0.00048 D115 0.00045 0.00000 -0.00009 0.00006 -0.00003 0.00043 D116 -3.14110 0.00000 -0.00002 0.00002 0.00000 -3.14109 D117 0.00025 -0.00000 0.00006 -0.00009 -0.00003 0.00021 D118 -3.14065 -0.00000 0.00010 -0.00010 -0.00001 -3.14066 D119 -3.14139 -0.00000 -0.00001 -0.00005 -0.00006 -3.14145 D120 0.00090 -0.00000 0.00003 -0.00007 -0.00004 0.00086 D121 3.13875 -0.00000 0.00003 -0.00009 -0.00007 3.13868 D122 -0.00069 0.00000 0.00002 0.00017 0.00020 -0.00049 D123 -0.00352 -0.00000 -0.00001 -0.00008 -0.00009 -0.00361 D124 3.14022 0.00000 -0.00001 0.00019 0.00017 3.14039 Item Value Threshold Converged? Maximum Force 0.000209 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.017498 0.000006 NO RMS Displacement 0.002778 0.000004 NO Predicted change in Energy=-9.232666D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967973 7.971656 6.695708 2 9 0 -1.995663 10.816699 2.790611 3 9 0 2.388903 9.349116 -0.043317 4 8 0 1.082678 8.427141 4.478075 5 7 0 1.112655 11.210204 5.093586 6 7 0 2.122814 10.935947 5.946786 7 7 0 2.688866 12.641638 4.571925 8 7 0 -0.489603 7.380735 6.491143 9 7 0 3.769167 4.209463 11.973944 10 6 0 3.040622 11.819325 5.594023 11 6 0 1.467560 12.224918 4.283840 12 6 0 -0.109816 10.437857 5.113958 13 6 0 -0.054143 9.195617 4.181454 14 6 0 -1.353649 8.344123 4.378269 15 6 0 -1.371336 7.119742 3.453470 16 6 0 -1.476456 7.893859 5.808433 17 6 0 -2.185145 7.272181 8.051501 18 6 0 -0.864558 7.029107 7.770336 19 6 0 2.983368 4.689450 11.263230 20 6 0 0.124050 6.434928 8.680782 21 6 0 -0.109040 6.367954 10.062913 22 6 0 0.822172 5.794173 10.912792 23 6 0 2.018002 5.279322 10.390164 24 6 0 2.266529 5.347869 9.012164 25 6 0 1.325491 5.920977 8.171068 26 6 0 0.070198 9.646550 2.729813 27 6 0 1.186644 9.286426 1.973143 28 6 0 1.300917 9.712278 0.658405 29 6 0 0.336624 10.496337 0.044078 30 6 0 -0.781950 10.862607 0.786138 31 6 0 -0.894081 10.436786 2.099947 32 1 0 3.996180 11.874770 6.098375 33 1 0 0.814112 12.625166 3.521308 34 1 0 0.899353 7.981647 5.329095 35 1 0 -2.211859 8.979580 4.143332 36 1 0 -2.735587 7.061826 8.957301 37 1 0 -1.018637 6.782955 10.484466 38 1 0 0.634027 5.749709 11.980085 39 1 0 3.191219 4.949816 8.608063 40 1 0 1.513212 5.967175 7.104244 41 1 0 1.959596 8.673770 2.419845 42 1 0 0.459547 10.810344 -0.986318 43 1 0 -1.568824 11.473947 0.358248 44 1 0 -0.940136 11.088497 4.835148 45 1 0 -0.254229 10.113307 6.145788 46 1 0 -0.491174 6.497724 3.632142 47 1 0 -2.266318 6.519291 3.635169 48 1 0 -1.373689 7.428503 2.405282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928431 0.000000 3 F 8.718254 5.423040 0.000000 4 O 4.640380 4.246611 4.795753 0.000000 5 N 5.450368 3.888468 5.610724 2.850472 0.000000 6 N 5.938351 5.190136 6.202432 3.087573 1.350403 7 N 7.636688 5.333695 5.677247 4.511168 2.192162 8 N 2.556042 5.269535 7.406719 2.760340 4.380095 9 N 9.348954 12.697340 13.142896 9.010776 10.168911 10 C 7.219521 5.850517 6.189206 4.072567 2.082912 11 C 6.601613 4.025758 5.276684 3.822168 1.345842 12 C 4.093060 3.016269 5.833218 2.422678 1.446157 13 C 4.038558 2.886494 4.882696 1.403888 2.500393 14 C 2.848735 3.007736 5.879382 2.439783 3.848215 15 C 3.713100 3.807447 5.597948 2.963325 5.058861 16 C 1.737219 4.233181 7.162524 2.933157 4.267628 17 C 1.714719 6.346375 9.526891 4.978150 5.927291 18 C 2.543143 6.357902 8.776139 4.072494 5.343776 19 C 8.188626 11.580984 12.243524 7.976295 9.169750 20 C 3.982796 7.641153 9.472695 4.748750 6.053807 21 C 4.699301 8.731384 10.828801 6.070491 7.045150 22 C 6.073749 9.956695 11.624482 6.957440 7.954931 23 C 6.764438 10.223759 11.205280 6.762869 8.003047 24 C 6.296843 9.315691 9.900843 5.607262 7.145184 25 C 4.981546 7.996716 8.964324 4.469677 6.123081 26 C 5.269162 2.375021 3.626997 2.359765 3.019793 27 C 6.425891 3.624509 2.348503 2.650257 3.666546 28 C 7.596197 4.078417 1.344624 4.035973 4.685088 29 C 7.844651 3.617408 2.352786 4.949596 5.158426 30 C 6.932482 2.343740 3.610119 4.799868 4.718524 31 C 5.612388 1.354559 4.068734 3.688054 3.686060 32 H 8.005656 6.925532 6.832470 4.795833 3.125054 33 H 6.784993 3.420425 5.091072 4.314040 2.136188 34 H 4.101699 4.781479 5.740343 0.977910 3.244155 35 H 2.846443 2.291637 6.231501 3.357263 4.114737 36 H 2.448796 7.257729 10.606754 6.042078 6.851738 37 H 4.423529 8.741915 11.359169 6.572336 7.294143 38 H 6.770236 10.818322 12.672707 7.978100 8.801702 39 H 7.122097 9.755347 9.738784 5.796079 7.474251 40 H 4.926039 7.378178 7.955626 3.624025 5.629614 41 H 6.561775 4.513721 2.589897 2.250804 3.781494 42 H 8.878038 4.504807 2.597471 5.993959 6.127942 43 H 7.374758 2.555495 4.509962 5.769442 5.448240 44 H 4.157944 2.316925 6.156896 3.361859 2.072572 45 H 3.500497 3.845070 6.773120 2.722451 2.044184 46 H 4.206239 4.650290 5.471222 2.629688 5.188020 47 H 3.459564 4.387966 6.573451 3.945397 5.962308 48 H 4.609176 3.466295 4.882775 3.365633 5.264043 6 7 8 9 10 6 N 0.000000 7 N 2.262750 0.000000 8 N 4.445288 6.439190 0.000000 9 N 9.180561 11.272023 7.632509 0.000000 10 C 1.321805 1.358166 5.741812 9.957117 0.000000 11 C 2.203677 1.322209 5.671753 11.343836 2.087010 12 C 2.434407 3.603203 3.374444 10.044840 3.473353 13 C 3.299135 4.421723 2.969526 10.010111 4.296134 14 C 4.611247 5.903226 2.477686 10.051514 5.732776 15 C 5.743617 6.944604 3.173804 10.367882 6.792159 16 C 4.714678 6.435858 1.305093 8.894091 5.988260 17 C 6.034197 8.043290 2.306809 7.760131 7.350127 18 C 5.245296 7.372731 1.378611 6.862370 6.552325 19 C 8.247658 10.396999 6.486706 1.163178 9.109243 20 C 5.632847 7.873007 2.462852 5.393003 6.857566 21 C 6.541425 8.794222 3.732037 4.832350 7.720674 22 C 7.265723 9.517295 4.877388 3.510290 8.337463 23 C 7.193887 9.407745 5.089832 2.592207 8.174372 24 C 6.375251 8.549454 4.252570 3.510845 7.359528 25 C 5.543743 7.744670 2.871865 4.833498 6.661333 26 C 4.027989 4.384216 4.426612 11.344525 4.663483 27 C 4.403087 4.501977 5.182064 11.509170 4.792034 28 C 5.489977 5.081652 6.531683 12.822428 5.641502 29 C 6.182693 5.535048 7.207932 13.915058 6.313779 30 C 5.922443 5.435412 6.689992 13.789272 6.216360 31 C 4.914162 4.879504 5.365226 12.570650 5.440761 32 H 2.100920 2.151093 6.361829 9.660786 1.081912 33 H 3.232507 2.149132 6.166332 12.288346 3.146883 34 H 3.256730 5.048879 1.908049 8.162060 4.402612 35 H 5.086179 6.132819 3.321850 10.947382 6.144690 36 H 6.904787 8.932554 3.350833 7.716731 8.204269 37 H 6.906997 9.111964 4.072326 5.635998 8.109195 38 H 8.094088 10.324819 5.835347 3.493064 9.133112 39 H 6.637594 8.700971 4.892767 3.494468 7.503151 40 H 5.138096 7.234864 2.526918 5.647377 6.233893 41 H 4.193256 4.572446 4.924021 10.699784 4.597667 42 H 7.130930 6.262394 8.281035 14.916220 7.140090 43 H 6.719330 6.102991 7.451946 14.703444 6.984241 44 H 3.262005 3.956159 4.085682 10.975475 4.117820 45 H 2.523227 4.187041 2.764348 9.220113 3.751132 46 H 5.646976 6.981656 2.992256 9.642215 6.681467 47 H 6.641906 7.931866 3.472087 10.549766 7.751845 48 H 6.088510 6.955248 4.180688 11.330070 6.995251 11 12 13 14 15 11 C 0.000000 12 C 2.524044 0.000000 13 C 3.391568 1.554292 0.000000 14 C 4.798824 2.544029 1.566044 0.000000 15 C 5.900141 3.918997 2.564023 1.534495 0.000000 16 C 5.454328 2.970173 2.522818 1.504389 2.481161 17 C 7.215756 4.791415 4.818511 3.915748 4.671982 18 C 6.677641 4.386976 4.269732 3.670776 4.347456 19 C 10.382333 8.968028 8.926565 8.920148 9.266182 20 C 7.393383 5.366598 5.281771 4.933583 5.479959 21 C 8.377792 6.407517 6.526121 6.145687 6.770770 22 C 9.258186 7.487247 7.592671 7.344142 7.887338 23 C 9.264529 7.679612 7.627531 7.543468 7.936781 24 C 8.383866 6.837471 6.597457 6.599713 6.875513 25 C 7.407456 5.639879 5.342628 5.237819 5.564679 26 C 3.318976 2.518475 1.525143 2.537926 2.997742 27 C 3.748729 3.587662 2.534647 3.622935 3.664580 28 C 4.414171 4.729544 3.809856 4.770321 4.655595 29 C 4.716205 5.089834 4.354590 5.125843 5.093376 30 C 4.376084 4.400251 3.851848 4.424140 4.633689 31 C 3.680238 3.114375 2.564891 3.127490 3.614218 32 H 3.131941 4.460157 5.220878 6.636634 7.643039 33 H 1.081040 2.859108 3.598814 4.874516 5.923721 34 H 4.406900 2.664146 1.923527 2.472141 3.068694 35 H 4.908166 2.736288 2.168839 1.093401 2.154387 36 H 8.134200 5.750091 5.878089 4.951926 5.670688 37 H 8.616490 6.559468 6.817561 6.311506 7.047888 38 H 10.092339 8.347199 8.553742 8.274626 8.865756 39 H 8.636956 7.295491 6.939313 7.075895 7.217709 40 H 6.864118 5.155818 4.628406 4.615161 4.793452 41 H 4.040696 3.827886 2.725937 3.862860 3.818179 42 H 5.549025 6.138102 5.438483 6.176466 6.056764 43 H 5.019348 5.081236 4.701271 5.099282 5.345886 44 H 2.718896 1.091100 2.189816 2.812707 4.224450 45 H 3.300047 1.091266 2.177337 2.731823 4.178269 46 H 6.087865 4.226802 2.787717 2.170197 1.092482 47 H 6.849584 4.710890 3.514949 2.171445 1.092954 48 H 5.882795 4.241522 2.831727 2.175187 1.092719 16 17 18 19 20 16 C 0.000000 17 C 2.433122 0.000000 18 C 2.229636 1.371893 0.000000 19 C 7.740354 6.610540 5.699196 0.000000 20 C 3.597289 2.535621 1.469458 4.229826 0.000000 21 C 4.722162 3.028798 2.502767 3.717677 1.403247 22 C 5.978867 4.406296 3.774274 2.452344 2.424831 23 C 6.327662 5.206465 4.270176 1.429029 2.800797 24 C 5.545799 4.944012 3.764625 2.452483 2.425227 25 C 4.162356 3.763591 2.486936 3.718424 1.402645 26 C 3.865484 6.248565 5.756010 10.289733 6.762503 27 C 4.872452 7.236891 6.550600 10.519796 7.365634 28 C 6.127254 8.530216 7.903686 11.854187 8.745546 29 C 6.579358 8.992961 8.553338 12.907152 9.546355 30 C 5.875309 8.224696 7.967533 12.730081 9.096735 31 C 4.534149 6.863131 6.615622 11.490528 7.769096 32 H 6.773586 7.950303 7.064183 8.906758 7.159197 33 H 5.732618 7.627099 7.224129 11.296841 8.087979 34 H 2.425271 4.174802 3.158856 7.098988 3.771901 35 H 2.119474 4.264940 4.332981 9.802477 5.702647 36 H 3.491857 1.080606 2.216011 6.606960 2.940576 37 H 4.827938 2.742152 2.729621 4.583152 2.163361 38 H 6.865916 5.069460 4.648075 2.675338 3.408078 39 H 6.188094 5.882893 4.634066 2.675987 3.408573 40 H 3.785413 4.034623 2.687967 4.592505 2.152681 41 H 4.888480 7.131541 6.269650 9.753377 6.897896 42 H 7.643470 10.059582 9.629642 13.924311 10.616480 43 H 6.521509 8.787539 8.671312 13.626096 9.875328 44 H 3.382401 5.143855 5.009959 9.882405 6.130017 45 H 2.556090 3.928381 3.538919 8.129482 4.483276 46 H 2.766987 4.795838 4.188847 8.577634 5.086375 47 H 2.690055 4.480784 4.395959 9.439006 5.583833 48 H 3.436357 5.706373 5.403937 10.244491 6.527811 21 22 23 24 25 21 C 0.000000 22 C 1.385161 0.000000 23 C 2.411746 1.402934 0.000000 24 C 2.790694 2.428526 1.401909 0.000000 25 C 2.415935 2.790422 2.411572 1.386163 0.000000 26 C 8.034655 9.075649 9.030371 7.922781 6.712891 27 C 8.697164 9.604477 9.359182 8.137948 7.054063 28 C 10.080539 10.987865 10.717856 9.474480 8.415146 29 C 10.845240 11.852217 11.708364 10.519403 9.378686 30 C 10.330212 11.437279 11.456445 10.362098 9.132262 31 C 8.976665 10.107700 10.188590 9.146872 7.885274 32 H 7.930663 8.380131 8.113728 7.354067 6.846626 33 H 9.099314 10.064619 10.128769 9.231363 8.174835 34 H 5.101950 5.997388 5.845370 4.729794 3.536208 35 H 6.803226 8.073273 8.402770 7.546576 6.171755 36 H 2.933017 4.253061 5.275133 5.287894 4.290926 37 H 1.085034 2.133009 3.389835 3.875494 3.404371 38 H 2.147073 1.084661 2.159745 3.411025 3.875056 39 H 3.875489 3.411319 2.158911 1.084802 2.148269 40 H 3.397948 3.874597 3.394883 2.142705 1.084199 41 H 8.246971 9.039687 8.663237 7.390162 6.407536 42 H 11.922401 12.918293 12.745405 11.535747 10.416981 43 H 11.062670 12.221910 12.323881 11.275151 10.012627 44 H 7.092516 8.250658 8.564771 7.790056 6.554746 45 H 5.421496 6.522107 6.822402 6.105713 4.916595 46 H 6.443422 7.431536 7.311042 6.154001 4.922881 47 H 6.781788 7.939040 8.094621 7.129587 5.816653 48 H 7.833480 8.937033 8.937611 7.825031 6.542361 26 27 28 29 30 26 C 0.000000 27 C 1.395955 0.000000 28 C 2.410336 1.386703 0.000000 29 C 2.829540 2.430579 1.386365 0.000000 30 C 2.445982 2.787237 2.382836 1.391407 0.000000 31 C 1.396796 2.380929 2.724146 2.396828 1.385638 32 H 5.632540 5.622327 6.444694 7.207423 7.216292 33 H 3.170493 3.699024 4.113163 4.105001 3.624250 34 H 3.196196 3.612118 4.997167 5.879774 5.636060 35 H 2.765985 4.043970 5.002116 5.059566 4.106238 36 H 7.303071 8.313315 9.601559 10.033938 9.221201 37 H 8.337888 9.141840 10.512504 11.163675 10.524122 38 H 10.053397 10.627918 12.013622 12.848626 12.387541 39 H 8.145790 8.175981 9.457872 10.595020 10.579683 40 H 5.895399 6.119826 7.457862 8.470160 8.315738 41 H 2.147604 1.082749 2.148262 3.405886 3.869895 42 H 3.913520 3.407258 2.149132 1.084171 2.164635 43 H 3.413223 3.871141 3.380678 2.164522 1.084433 44 H 2.744526 3.995213 4.935735 4.993508 4.058391 45 H 3.462947 4.491193 5.717576 6.142205 5.437444 46 H 3.323317 3.652972 4.731602 5.435840 5.218859 47 H 4.007334 4.726765 5.637505 5.957193 5.402289 48 H 2.666433 3.192792 3.926923 4.232265 3.842507 31 32 33 34 35 31 C 0.000000 32 H 6.478416 0.000000 33 H 3.118846 4.162922 0.000000 34 H 4.435258 5.033739 4.983736 0.000000 35 H 2.834680 7.123487 4.778463 3.475852 0.000000 36 H 7.861603 8.755260 8.549920 5.217542 5.208298 37 H 9.146920 8.385270 9.272322 5.629689 6.816078 38 H 11.041781 9.133179 10.902075 7.020513 8.941243 39 H 9.442038 7.409554 9.509821 5.019589 8.084929 40 H 7.128497 6.486647 7.593090 2.754283 5.631850 41 H 3.369575 5.284473 4.258976 3.172835 4.523822 42 H 3.390707 7.989596 4.872165 6.933931 6.066418 43 H 2.136468 8.004935 4.124153 6.557239 4.578452 44 H 2.812147 5.155694 2.676736 3.644204 2.558011 45 H 4.108878 4.601193 3.786645 2.557677 3.021172 46 H 4.245723 7.425044 6.265907 2.648631 3.062953 47 H 4.425687 8.600432 6.839863 3.876770 2.512811 48 H 3.061539 7.889469 5.747808 3.744512 2.475719 36 37 38 39 40 36 H 0.000000 37 H 2.314718 0.000000 38 H 4.713085 2.456780 0.000000 39 H 6.301554 4.960259 4.306924 0.000000 40 H 4.762812 4.301355 4.959242 2.472286 0.000000 41 H 8.208620 8.802451 10.084911 7.326579 5.428490 42 H 11.096659 12.246786 13.920060 11.569787 9.488082 43 H 9.735085 11.173558 13.141025 11.544771 9.237529 44 H 6.035717 7.103425 9.057084 8.305804 6.115199 45 H 4.834592 5.522652 7.339551 6.677990 4.607917 46 H 5.806283 6.878511 8.456581 6.380895 4.044074 47 H 5.370256 6.967000 8.868026 7.548353 5.159860 48 H 6.702102 8.112706 9.926032 8.090535 5.705253 41 42 43 44 45 41 H 0.000000 42 H 4.291509 0.000000 43 H 4.953879 2.522403 0.000000 44 H 4.480294 5.993826 4.537229 0.000000 45 H 4.566830 7.201547 6.088934 1.771791 0.000000 46 H 3.494440 6.390049 6.053305 4.766968 4.409875 47 H 4.896646 6.870344 5.981081 4.906766 4.823760 48 H 3.558327 5.128407 4.538066 4.414496 4.738433 46 47 48 46 H 0.000000 47 H 1.775278 0.000000 48 H 1.774927 1.770897 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293135 0.0722650 0.0655560 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.2818369144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.001606 0.000871 -0.000980 Rot= 1.000000 -0.000029 -0.000007 0.000044 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= 40737675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1334 710. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1334 710. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931675 A.U. after 8 cycles NFock= 8 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 -0.000028272 0.000094295 0.000029400 2 9 0.000016616 0.000004820 -0.000012050 3 9 0.000036426 -0.000011672 -0.000019609 4 8 0.000008291 0.000007995 -0.000006562 5 7 -0.000116374 0.000083073 -0.000052823 6 7 0.000032108 0.000078335 -0.000022383 7 7 0.000007271 0.000036935 0.000081462 8 7 -0.000088863 0.000034120 0.000001362 9 7 -0.000009840 -0.000025862 0.000007559 10 6 0.000112763 -0.000067027 0.000017771 11 6 -0.000036311 -0.000119217 -0.000024016 12 6 0.000001838 -0.000088119 -0.000014931 13 6 -0.000028718 0.000090571 -0.000044802 14 6 -0.000055132 -0.000040103 0.000006563 15 6 0.000045299 0.000009540 -0.000004233 16 6 0.000129169 -0.000065438 -0.000042401 17 6 -0.000006232 -0.000060345 -0.000055172 18 6 0.000029372 0.000012254 0.000060140 19 6 0.000039777 0.000033176 -0.000002026 20 6 0.000001462 0.000006636 0.000018696 21 6 0.000003273 -0.000004224 -0.000066707 22 6 0.000062264 -0.000032009 -0.000010033 23 6 -0.000049147 -0.000003318 0.000015469 24 6 0.000006344 -0.000016592 0.000034423 25 6 -0.000040533 0.000024674 0.000014770 26 6 -0.000010919 -0.000038499 0.000032614 27 6 0.000005957 0.000013411 -0.000010916 28 6 -0.000047356 0.000012622 0.000068801 29 6 0.000000277 -0.000009043 -0.000017446 30 6 0.000010943 -0.000000343 -0.000022867 31 6 0.000002159 0.000019431 0.000063483 32 1 0.000013956 0.000009562 0.000001633 33 1 -0.000020801 0.000002373 0.000003368 34 1 -0.000001864 -0.000001739 -0.000019677 35 1 0.000001121 -0.000011146 0.000002142 36 1 0.000012213 -0.000003668 -0.000003649 37 1 -0.000001622 -0.000001781 -0.000004678 38 1 0.000010501 -0.000003656 -0.000010721 39 1 -0.000013420 0.000002787 0.000013949 40 1 -0.000015928 0.000009592 -0.000002665 41 1 0.000010767 -0.000004596 -0.000011564 42 1 -0.000002323 0.000002529 0.000003027 43 1 0.000001586 0.000001282 0.000002695 44 1 0.000005202 0.000013060 -0.000021827 45 1 0.000007034 0.000013700 0.000018464 46 1 -0.000016676 -0.000002361 -0.000008409 47 1 -0.000020586 -0.000010319 0.000001011 48 1 -0.000003072 0.000004303 0.000013366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129169 RMS 0.000036833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093018 RMS 0.000021530 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= -6.51D-07 DEPred=-9.23D-07 R= 7.05D-01 Trust test= 7.05D-01 RLast= 1.39D-02 DXMaxT set to 7.47D-02 ITU= 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00204 0.00304 0.00326 0.00628 0.00810 Eigenvalues --- 0.00930 0.01151 0.01270 0.01576 0.01617 Eigenvalues --- 0.01792 0.01868 0.02049 0.02066 0.02070 Eigenvalues --- 0.02130 0.02136 0.02148 0.02173 0.02174 Eigenvalues --- 0.02176 0.02202 0.02205 0.02210 0.02228 Eigenvalues --- 0.02235 0.02244 0.02252 0.02260 0.02264 Eigenvalues --- 0.02385 0.02473 0.02492 0.02743 0.03140 Eigenvalues --- 0.04100 0.04472 0.04628 0.05105 0.05417 Eigenvalues --- 0.05558 0.05614 0.05860 0.05955 0.06280 Eigenvalues --- 0.06870 0.08213 0.08507 0.09630 0.12740 Eigenvalues --- 0.15634 0.15724 0.15821 0.15988 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16006 0.16026 0.16197 0.16909 0.18080 Eigenvalues --- 0.18904 0.19311 0.21083 0.21991 0.22036 Eigenvalues --- 0.22395 0.22886 0.22953 0.23441 0.23635 Eigenvalues --- 0.23943 0.24600 0.24878 0.24896 0.24984 Eigenvalues --- 0.25017 0.25092 0.25244 0.25812 0.26314 Eigenvalues --- 0.27572 0.27762 0.29144 0.29741 0.30514 Eigenvalues --- 0.31367 0.32726 0.33449 0.34396 0.34461 Eigenvalues --- 0.34533 0.34596 0.34743 0.34788 0.35326 Eigenvalues --- 0.35414 0.35447 0.35484 0.35488 0.35507 Eigenvalues --- 0.35673 0.35792 0.35864 0.35985 0.36156 Eigenvalues --- 0.38702 0.39719 0.40958 0.41618 0.42343 Eigenvalues --- 0.42917 0.43037 0.45358 0.46196 0.46576 Eigenvalues --- 0.46744 0.46798 0.47063 0.47346 0.47557 Eigenvalues --- 0.47747 0.48007 0.50267 0.50419 0.51991 Eigenvalues --- 0.52741 0.53606 0.54177 0.56486 0.59834 Eigenvalues --- 0.63035 0.65371 1.25837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.01126415D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89627 0.55585 -0.14983 -0.65285 0.26075 RFO-DIIS coefs: 0.43750 -0.08117 -0.18211 -0.07014 -0.01426 Iteration 1 RMS(Cart)= 0.00301555 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28287 0.00003 -0.00003 0.00016 0.00013 3.28300 R2 3.24035 0.00001 0.00004 0.00001 0.00005 3.24040 R3 2.55975 -0.00002 0.00011 -0.00011 0.00000 2.55975 R4 2.54097 0.00004 -0.00010 0.00015 0.00005 2.54102 R5 2.65296 -0.00000 -0.00030 0.00029 -0.00002 2.65295 R6 1.84798 -0.00002 -0.00024 0.00004 -0.00020 1.84778 R7 2.55189 0.00007 0.00007 -0.00002 0.00005 2.55194 R8 2.54327 -0.00008 0.00003 -0.00008 -0.00005 2.54323 R9 2.73284 0.00000 -0.00014 0.00014 -0.00000 2.73284 R10 2.49785 -0.00001 0.00004 -0.00005 -0.00001 2.49784 R11 2.56656 0.00000 -0.00009 0.00010 0.00001 2.56657 R12 2.49861 0.00009 0.00002 0.00003 0.00005 2.49866 R13 2.46627 -0.00004 -0.00003 -0.00005 -0.00008 2.46619 R14 2.60520 0.00002 -0.00002 0.00004 0.00002 2.60522 R15 2.19809 0.00001 -0.00006 0.00007 0.00001 2.19809 R16 2.04452 0.00001 0.00003 -0.00002 0.00001 2.04453 R17 2.04287 0.00001 0.00004 -0.00002 0.00002 2.04289 R18 2.93719 -0.00004 -0.00007 -0.00007 -0.00014 2.93704 R19 2.06188 0.00001 0.00007 -0.00006 0.00001 2.06189 R20 2.06219 0.00001 0.00009 -0.00006 0.00003 2.06223 R21 2.95940 0.00003 -0.00019 0.00021 0.00002 2.95941 R22 2.88210 -0.00007 0.00008 -0.00026 -0.00018 2.88192 R23 2.89977 0.00000 -0.00002 0.00001 -0.00001 2.89976 R24 2.84288 -0.00000 0.00005 -0.00012 -0.00007 2.84281 R25 2.06623 -0.00001 0.00007 -0.00007 -0.00000 2.06623 R26 2.06449 -0.00001 0.00001 -0.00003 -0.00003 2.06446 R27 2.06538 0.00002 0.00002 0.00002 0.00004 2.06542 R28 2.06494 -0.00001 0.00001 -0.00003 -0.00002 2.06492 R29 2.59250 -0.00002 0.00001 -0.00001 -0.00001 2.59250 R30 2.04205 -0.00001 0.00001 -0.00003 -0.00002 2.04203 R31 2.77687 0.00001 -0.00005 0.00009 0.00004 2.77691 R32 2.70047 0.00002 0.00010 -0.00008 0.00002 2.70050 R33 2.65175 -0.00005 -0.00006 0.00000 -0.00006 2.65169 R34 2.65061 -0.00005 -0.00008 0.00004 -0.00004 2.65057 R35 2.61758 0.00004 -0.00004 0.00009 0.00005 2.61763 R36 2.05042 -0.00000 0.00003 -0.00004 -0.00000 2.05041 R37 2.65116 -0.00006 -0.00003 -0.00004 -0.00007 2.65109 R38 2.04971 -0.00001 0.00002 -0.00004 -0.00002 2.04969 R39 2.64922 -0.00003 -0.00005 0.00001 -0.00003 2.64919 R40 2.61947 0.00004 -0.00002 0.00007 0.00004 2.61951 R41 2.04998 -0.00002 0.00002 -0.00005 -0.00003 2.04995 R42 2.04884 -0.00000 0.00001 -0.00002 -0.00000 2.04884 R43 2.63797 0.00000 -0.00004 0.00004 0.00001 2.63798 R44 2.63956 -0.00002 0.00004 -0.00011 -0.00007 2.63949 R45 2.62049 -0.00004 0.00003 -0.00009 -0.00005 2.62043 R46 2.04610 0.00001 -0.00002 0.00003 0.00001 2.04611 R47 2.61985 -0.00000 -0.00004 0.00006 0.00001 2.61986 R48 2.62938 -0.00000 0.00003 -0.00005 -0.00001 2.62937 R49 2.04879 -0.00000 -0.00002 0.00002 -0.00000 2.04878 R50 2.61848 0.00002 -0.00005 0.00009 0.00003 2.61851 R51 2.04928 -0.00000 0.00002 -0.00002 -0.00000 2.04928 A1 1.56440 -0.00001 0.00012 -0.00018 -0.00006 1.56434 A2 1.85608 -0.00000 -0.00016 0.00035 0.00019 1.85628 A3 1.91346 -0.00004 -0.00023 0.00018 -0.00005 1.91341 A4 2.11177 0.00003 0.00039 -0.00031 0.00007 2.11184 A5 2.25759 0.00001 -0.00013 0.00011 -0.00002 2.25756 A6 1.78755 0.00008 0.00039 -0.00030 0.00009 1.78765 A7 1.78480 0.00004 0.00033 -0.00028 0.00006 1.78486 A8 1.96060 0.00004 0.00003 0.00003 0.00007 1.96067 A9 2.01047 -0.00008 -0.00043 0.00033 -0.00010 2.01037 A10 2.12129 0.00005 0.00023 -0.00015 0.00008 2.12137 A11 2.15141 0.00003 0.00020 -0.00019 0.00001 2.15142 A12 1.92849 0.00000 -0.00006 0.00006 0.00000 1.92849 A13 2.14617 -0.00002 0.00009 -0.00011 -0.00002 2.14615 A14 2.20847 0.00001 -0.00003 0.00005 0.00001 2.20849 A15 1.96938 0.00000 0.00012 -0.00005 0.00006 1.96945 A16 1.89781 -0.00001 -0.00018 -0.00011 -0.00029 1.89752 A17 1.85878 -0.00001 0.00015 -0.00002 0.00013 1.85891 A18 1.92895 -0.00001 -0.00014 0.00004 -0.00010 1.92885 A19 1.91168 0.00002 -0.00003 0.00015 0.00012 1.91180 A20 1.89469 0.00001 0.00009 -0.00000 0.00009 1.89478 A21 1.91743 0.00002 0.00011 -0.00008 0.00004 1.91747 A22 1.92598 -0.00001 -0.00003 0.00004 0.00001 1.92599 A23 1.87227 -0.00002 -0.00028 0.00014 -0.00014 1.87213 A24 1.90650 -0.00001 -0.00003 0.00002 -0.00000 1.90650 A25 1.91522 -0.00002 0.00026 -0.00019 0.00007 1.91529 A26 1.92627 0.00003 -0.00003 0.00006 0.00003 1.92630 A27 1.94729 0.00001 0.00002 0.00000 0.00002 1.94731 A28 1.92831 -0.00001 0.00044 -0.00055 -0.00010 1.92821 A29 1.88421 -0.00000 -0.00038 0.00040 0.00001 1.88423 A30 1.91048 0.00001 -0.00030 0.00037 0.00006 1.91054 A31 1.90200 -0.00000 0.00003 -0.00008 -0.00005 1.90194 A32 1.89035 -0.00000 0.00020 -0.00014 0.00006 1.89041 A33 1.92458 0.00002 -0.00018 0.00032 0.00014 1.92471 A34 1.92581 -0.00000 0.00004 -0.00011 -0.00007 1.92574 A35 1.93123 -0.00001 0.00016 -0.00019 -0.00003 1.93120 A36 1.89625 -0.00001 -0.00004 -0.00001 -0.00004 1.89620 A37 1.89599 -0.00000 -0.00008 0.00008 0.00001 1.89600 A38 1.88909 0.00000 0.00010 -0.00010 -0.00000 1.88908 A39 1.98192 -0.00002 -0.00009 0.00009 -0.00000 1.98192 A40 2.14388 -0.00006 0.00016 -0.00028 -0.00012 2.14377 A41 2.15706 0.00008 -0.00007 0.00021 0.00014 2.15720 A42 1.92804 0.00002 -0.00016 0.00023 0.00006 1.92810 A43 2.10555 -0.00000 0.00007 -0.00004 0.00003 2.10559 A44 2.24931 -0.00002 0.00010 -0.00017 -0.00007 2.24923 A45 1.98973 -0.00003 0.00010 -0.00017 -0.00007 1.98966 A46 2.08869 0.00002 -0.00011 0.00013 0.00002 2.08872 A47 2.20467 0.00002 0.00000 0.00004 0.00004 2.20471 A48 2.11508 0.00003 0.00008 0.00006 0.00014 2.11521 A49 2.09356 -0.00001 -0.00006 -0.00000 -0.00006 2.09349 A50 2.07455 -0.00003 -0.00001 -0.00006 -0.00007 2.07448 A51 2.10880 0.00001 0.00001 0.00003 0.00004 2.10885 A52 2.09863 -0.00001 -0.00003 0.00000 -0.00003 2.09860 A53 2.07560 -0.00000 0.00002 -0.00004 -0.00001 2.07559 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3.11592 D43 -1.03788 0.00000 0.00021 0.00000 0.00021 -1.03767 D44 1.02628 -0.00001 0.00047 -0.00024 0.00024 1.02651 D45 1.00858 -0.00001 -0.00001 0.00010 0.00009 1.00867 D46 3.13816 0.00001 -0.00008 0.00018 0.00011 3.13827 D47 -1.08086 -0.00000 0.00019 -0.00006 0.00013 -1.08073 D48 -0.01151 0.00000 -0.00005 0.00029 0.00024 -0.01127 D49 -3.14016 0.00002 -0.00026 0.00060 0.00034 -3.13982 D50 2.07084 0.00001 0.00007 0.00017 0.00024 2.07108 D51 -1.05782 0.00002 -0.00015 0.00049 0.00034 -1.05748 D52 -2.11042 0.00001 0.00018 0.00012 0.00030 -2.11013 D53 1.04410 0.00002 -0.00003 0.00044 0.00040 1.04450 D54 1.00756 0.00000 -0.00001 0.00047 0.00046 1.00802 D55 3.10245 0.00001 -0.00015 0.00060 0.00045 3.10289 D56 -1.09050 -0.00000 0.00009 0.00028 0.00038 -1.09012 D57 -1.13227 -0.00000 -0.00038 0.00091 0.00053 -1.13174 D58 0.96261 0.00000 -0.00052 0.00104 0.00052 0.96314 D59 3.05285 -0.00000 -0.00027 0.00072 0.00045 3.05331 D60 3.08647 0.00000 -0.00046 0.00091 0.00045 3.08693 D61 -1.10183 0.00000 -0.00060 0.00104 0.00044 -1.10139 D62 0.98841 -0.00000 -0.00035 0.00073 0.00037 0.98878 D63 2.36696 -0.00002 -0.00298 -0.00010 -0.00308 2.36388 D64 -0.80378 -0.00001 -0.00280 0.00050 -0.00229 -0.80607 D65 -1.76513 -0.00001 -0.00286 -0.00022 -0.00308 -1.76821 D66 1.34732 0.00000 -0.00268 0.00039 -0.00229 1.34503 D67 0.30656 -0.00001 -0.00289 -0.00018 -0.00307 0.30349 D68 -2.86418 -0.00000 -0.00271 0.00042 -0.00229 -2.86647 D69 -0.01222 -0.00004 -0.00056 -0.00042 -0.00098 -0.01320 D70 -3.13905 -0.00003 0.00004 -0.00054 -0.00051 -3.13955 D71 3.10335 -0.00000 -0.00021 0.00027 0.00006 3.10340 D72 -0.02348 0.00001 0.00038 0.00015 0.00053 -0.02295 D73 2.86438 0.00002 0.00095 0.00059 0.00154 2.86592 D74 -0.27827 0.00001 0.00075 0.00072 0.00147 -0.27680 D75 -0.29274 0.00000 0.00033 0.00071 0.00104 -0.29170 D76 2.84780 0.00000 0.00013 0.00085 0.00097 2.84877 D77 3.13023 0.00000 -0.00023 0.00019 -0.00004 3.13019 D78 -0.03018 0.00000 -0.00024 0.00021 -0.00003 -0.03020 D79 -0.01031 0.00000 -0.00003 0.00006 0.00003 -0.01029 D80 3.11246 0.00000 -0.00004 0.00008 0.00004 3.11250 D81 -3.13347 0.00000 0.00022 -0.00013 0.00009 -3.13338 D82 -0.00060 0.00000 0.00027 -0.00010 0.00017 -0.00043 D83 0.00709 -0.00000 0.00002 -0.00000 0.00002 0.00712 D84 3.13996 0.00000 0.00008 0.00003 0.00010 3.14006 D85 0.00647 -0.00000 -0.00001 -0.00004 -0.00005 0.00641 D86 3.13854 -0.00000 0.00002 -0.00007 -0.00005 3.13849 D87 -3.11655 -0.00000 -0.00000 -0.00007 -0.00007 -3.11662 D88 0.01552 -0.00000 0.00003 -0.00009 -0.00006 0.01546 D89 3.13882 -0.00000 0.00012 -0.00011 0.00001 3.13883 D90 0.00071 -0.00000 0.00005 -0.00003 0.00003 0.00074 D91 0.00672 -0.00000 0.00009 -0.00009 0.00000 0.00672 D92 -3.13139 -0.00000 0.00002 0.00000 0.00002 -3.13137 D93 3.14120 0.00000 -0.00012 0.00017 0.00004 3.14124 D94 0.00342 0.00000 -0.00012 0.00009 -0.00003 0.00340 D95 -0.00388 0.00000 -0.00006 0.00008 0.00002 -0.00386 D96 3.14153 0.00000 -0.00005 0.00001 -0.00005 3.14148 D97 -0.00009 -0.00000 0.00002 -0.00007 -0.00005 -0.00014 D98 -3.13291 -0.00000 -0.00003 -0.00010 -0.00013 -3.13304 D99 3.13767 0.00000 0.00001 0.00001 0.00002 3.13770 D100 0.00485 0.00000 -0.00004 -0.00002 -0.00006 0.00479 D101 -3.12887 0.00000 -0.00020 0.00012 -0.00008 -3.12895 D102 0.01304 0.00001 -0.00039 0.00034 -0.00005 0.01299 D103 0.00051 -0.00001 0.00000 -0.00018 -0.00018 0.00033 D104 -3.14077 -0.00001 -0.00019 0.00005 -0.00014 -3.14091 D105 -0.00995 -0.00000 0.00028 -0.00034 -0.00007 -0.01002 D106 3.12919 -0.00000 0.00016 0.00003 0.00019 3.12938 D107 -3.13901 0.00001 0.00007 -0.00004 0.00003 -3.13898 D108 0.00013 0.00001 -0.00005 0.00033 0.00029 0.00041 D109 3.14081 0.00000 -0.00002 0.00005 0.00003 3.14084 D110 -0.00080 -0.00000 0.00009 -0.00015 -0.00006 -0.00087 D111 -0.00110 -0.00000 0.00018 -0.00018 -0.00001 -0.00111 D112 3.14047 -0.00000 0.00028 -0.00038 -0.00010 3.14037 D113 -3.14119 0.00000 -0.00003 0.00014 0.00012 -3.14107 D114 0.00048 -0.00000 0.00004 -0.00007 -0.00003 0.00045 D115 0.00043 0.00001 -0.00013 0.00034 0.00021 0.00064 D116 -3.14109 0.00000 -0.00006 0.00012 0.00006 -3.14103 D117 0.00021 -0.00000 0.00008 -0.00019 -0.00011 0.00011 D118 -3.14066 -0.00001 0.00008 -0.00020 -0.00012 -3.14078 D119 -3.14145 0.00000 0.00002 0.00003 0.00004 -3.14141 D120 0.00086 -0.00000 0.00001 0.00002 0.00003 0.00089 D121 3.13868 -0.00000 -0.00011 0.00022 0.00011 3.13879 D122 -0.00049 -0.00000 0.00000 -0.00015 -0.00014 -0.00064 D123 -0.00361 -0.00000 -0.00011 0.00023 0.00012 -0.00349 D124 3.14039 -0.00000 0.00001 -0.00014 -0.00013 3.14026 Item Value Threshold Converged? Maximum Force 0.000093 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.013724 0.000006 NO RMS Displacement 0.003016 0.000004 NO Predicted change in Energy=-4.843679D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966113 7.976527 6.697619 2 9 0 -1.995008 10.816276 2.790379 3 9 0 2.390016 9.348125 -0.042546 4 8 0 1.083758 8.428369 4.478991 5 7 0 1.111453 11.212945 5.091736 6 7 0 2.123744 10.939692 5.942772 7 7 0 2.684356 12.647340 4.568228 8 7 0 -0.489086 7.380297 6.491912 9 7 0 3.766401 4.202201 11.973463 10 6 0 3.039619 11.824558 5.588742 11 6 0 1.463256 12.228688 4.281968 12 6 0 -0.109794 10.438714 5.113906 13 6 0 -0.053397 9.196177 4.181967 14 6 0 -1.352525 8.344130 4.378969 15 6 0 -1.369402 7.119208 3.454884 16 6 0 -1.475314 7.894733 5.809367 17 6 0 -2.184152 7.275131 8.052953 18 6 0 -0.864040 7.029889 7.771453 19 6 0 2.981449 4.683982 11.263021 20 6 0 0.123900 6.434170 8.681650 21 6 0 -0.109242 6.366461 10.063704 22 6 0 0.821391 5.791165 10.913236 23 6 0 2.016677 5.275426 10.390342 24 6 0 2.265255 5.344659 9.012404 25 6 0 1.324822 5.919339 8.171668 26 6 0 0.071020 9.646435 2.730224 27 6 0 1.187619 9.286212 1.973819 28 6 0 1.301865 9.711417 0.658899 29 6 0 0.337390 10.494850 0.044045 30 6 0 -0.781234 10.861343 0.785905 31 6 0 -0.893297 10.436258 2.099978 32 1 0 3.996067 11.881183 6.091284 33 1 0 0.807627 12.628573 3.521105 34 1 0 0.900338 7.982259 5.329546 35 1 0 -2.211009 8.978991 4.143426 36 1 0 -2.734514 7.066114 8.959101 37 1 0 -1.018438 6.782061 10.485525 38 1 0 0.633200 5.746194 11.980489 39 1 0 3.189551 4.945957 8.608082 40 1 0 1.512561 5.966218 7.104878 41 1 0 1.960738 8.673962 2.420796 42 1 0 0.460277 10.808316 -0.986518 43 1 0 -1.568227 11.472306 0.357702 44 1 0 -0.941218 11.088113 4.835460 45 1 0 -0.252746 10.114568 6.146084 46 1 0 -0.489268 6.497399 3.634330 47 1 0 -2.264394 6.518701 3.636475 48 1 0 -1.371288 7.427380 2.406531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926839 0.000000 3 F 8.717754 5.423041 0.000000 4 O 4.639820 4.246447 4.795473 0.000000 5 N 5.447917 3.886346 5.610092 2.851331 0.000000 6 N 5.937743 5.188153 6.199034 3.087227 1.350430 7 N 7.634043 5.330103 5.677208 4.513269 2.192162 8 N 2.556065 5.270209 7.406803 2.761185 4.383083 9 N 9.349162 12.699168 13.143799 9.012446 10.176319 10 C 7.218432 5.847644 6.185961 4.073210 2.083005 11 C 6.598148 4.022354 5.278064 3.824299 1.345817 12 C 4.090119 3.015851 5.833304 2.422637 1.446157 13 C 4.037321 2.886363 4.882609 1.403878 2.500382 14 C 2.848673 3.007974 5.879151 2.439790 3.848288 15 C 3.714810 3.808052 5.597617 2.963223 5.058914 16 C 1.737286 4.233176 7.162264 2.933175 4.268124 17 C 1.714745 6.345878 9.526669 4.978192 5.927579 18 C 2.543218 6.358217 8.776200 4.073078 5.346159 19 C 8.188849 11.582565 12.244177 7.977764 9.176547 20 C 3.982892 7.641970 9.473015 4.749789 6.058006 21 C 4.699421 8.732596 10.829262 6.071551 7.049750 22 C 6.073913 9.958144 11.625046 6.958676 7.960508 23 C 6.764640 10.225169 11.205865 6.764278 8.009294 24 C 6.296997 9.316761 9.901284 5.608657 7.151201 25 C 4.981663 7.997470 8.964626 4.470928 6.128113 26 C 5.268112 2.374999 3.626980 2.359558 3.018807 27 C 6.425189 3.624497 2.348473 2.650013 3.665993 28 C 7.595500 4.078393 1.344649 4.035702 4.684110 29 C 7.843796 3.617423 2.352818 4.949360 5.156939 30 C 6.931394 2.343757 3.610124 4.799630 4.716574 31 C 5.611163 1.354561 4.068733 3.687827 3.684139 32 H 8.005369 6.922643 6.827859 4.796140 3.125163 33 H 6.780331 3.416599 5.095578 4.316887 2.136163 34 H 4.101354 4.781428 5.739695 0.977803 3.246299 35 H 2.845877 2.291945 6.231217 3.357273 4.114437 36 H 2.448835 7.256977 10.606509 6.042046 6.851582 37 H 4.423620 8.743217 11.359688 6.573279 7.298090 38 H 6.770389 10.819951 12.673346 7.979319 8.807327 39 H 7.122249 9.756330 9.739184 5.797494 7.480529 40 H 4.926025 7.378415 7.955683 3.625099 5.633984 41 H 6.561364 4.513760 2.589755 2.250684 3.781751 42 H 8.877226 4.504824 2.597525 5.993720 6.126413 43 H 7.373541 2.555472 4.509993 5.769195 5.446011 44 H 4.153288 2.316619 6.157891 3.361820 2.072370 45 H 3.498253 3.845598 6.772796 2.721894 2.044289 46 H 4.207889 4.651044 5.471410 2.629925 5.188710 47 H 3.462408 4.388348 6.573003 3.945477 5.962387 48 H 4.610690 3.467129 4.882075 3.365163 5.263537 6 7 8 9 10 6 N 0.000000 7 N 2.262679 0.000000 8 N 4.449465 6.443062 0.000000 9 N 9.190286 11.284002 7.632619 0.000000 10 C 1.321799 1.358172 5.746211 9.969614 0.000000 11 C 2.203639 1.322233 5.674715 11.352889 2.087079 12 C 2.434480 3.603203 3.375897 10.048508 3.473447 13 C 3.298518 4.422106 2.970369 10.011896 4.295830 14 C 4.611601 5.903376 2.477706 10.051633 5.733049 15 C 5.743497 6.944979 3.172800 10.365886 6.792138 16 C 4.716226 6.436657 1.305051 8.894181 5.989726 17 C 6.036542 8.044024 2.306763 7.760308 7.352374 18 C 5.249523 7.376146 1.378623 6.862484 6.556800 19 C 8.256793 10.407862 6.486772 1.163182 9.120782 20 C 5.639198 7.879065 2.462897 5.393101 6.864676 21 C 6.548493 8.800790 3.732271 4.832371 7.728612 22 C 7.273855 9.525592 4.877580 3.510268 8.347011 23 C 7.202517 9.417426 5.089900 2.592223 8.184919 24 C 6.383343 8.558942 4.252422 3.510915 7.369545 25 C 5.550694 7.752361 2.871627 4.833583 6.669606 26 C 4.025749 4.383288 4.427121 11.346057 4.661323 27 C 4.400331 4.502040 5.182376 11.510438 4.789653 28 C 5.486661 5.080726 6.531896 12.823602 5.638129 29 C 6.179314 5.532603 7.208224 13.916414 6.309820 30 C 5.919317 5.431949 6.690408 13.790817 6.212403 31 C 4.911522 4.876550 5.365759 12.572270 5.437525 32 H 2.100966 2.151112 6.366717 9.675720 1.081919 33 H 3.232484 2.149170 6.168595 12.296359 3.146959 34 H 3.258709 5.052258 1.908914 8.163627 4.405334 35 H 5.086460 6.132034 3.322081 10.947905 6.144533 36 H 6.906918 8.932749 3.350773 7.716882 8.206261 37 H 6.913451 9.117378 4.072719 5.635985 8.116223 38 H 8.102356 10.333183 5.835606 3.492980 9.142855 39 H 6.645652 8.711311 4.892500 3.494528 7.513591 40 H 5.143878 7.241898 2.526250 5.647537 6.241052 41 H 4.190993 4.574147 4.924347 10.700958 4.596316 42 H 7.127373 6.259692 8.281276 14.917518 7.135811 43 H 6.716199 6.098664 7.452357 14.705054 6.979979 44 H 3.262232 3.955678 4.086093 10.978550 4.117869 45 H 2.523860 4.187020 2.766170 9.223231 3.751581 46 H 5.647185 6.983253 2.990867 9.639492 6.682170 47 H 6.642283 7.932119 3.470963 10.547134 7.752162 48 H 6.087412 6.954794 4.179812 11.328011 6.994122 11 12 13 14 15 11 C 0.000000 12 C 2.524008 0.000000 13 C 3.392103 1.554216 0.000000 14 C 4.798731 2.543972 1.566054 0.000000 15 C 5.900407 3.918939 2.564043 1.534487 0.000000 16 C 5.454476 2.969874 2.522703 1.504352 2.481179 17 C 7.215375 4.790534 4.818201 3.915676 4.672298 18 C 6.679845 4.387657 4.270170 3.670803 4.346969 19 C 10.390506 8.971307 8.928130 8.920212 9.264299 20 C 7.397805 5.368406 5.282732 4.933644 5.478897 21 C 8.382538 6.409661 6.527269 6.145986 6.769870 22 C 9.264308 7.489929 7.594032 7.344398 7.886081 23 C 9.271805 7.682591 7.628985 7.543545 7.935089 24 C 8.391072 6.840215 6.598746 6.599536 6.873557 25 C 7.413286 5.642055 5.343675 5.237591 5.562965 26 C 3.318774 2.518400 1.525048 2.537881 2.997803 27 C 3.749892 3.587713 2.534590 3.622788 3.664398 28 C 4.414672 4.729569 3.809753 4.770134 4.655400 29 C 4.715269 5.089854 4.354500 5.125717 5.093322 30 C 4.373766 4.400118 3.851723 4.424121 4.633893 31 C 3.677937 3.114104 2.564744 3.127570 3.614591 32 H 3.132015 4.460279 5.220432 6.637033 7.642989 33 H 1.081050 2.859049 3.599923 4.874284 5.924268 34 H 4.409814 2.664778 1.923575 2.471829 3.067724 35 H 4.907132 2.736371 2.168858 1.093400 2.154341 36 H 8.133205 5.748836 5.877632 4.951851 5.671221 37 H 8.620247 6.561329 6.818657 6.312028 7.047464 38 H 10.098463 8.349955 8.555159 8.274992 8.864622 39 H 8.644856 7.298310 6.940574 7.075551 7.215436 40 H 6.869482 5.157444 4.629067 4.614516 4.791404 41 H 4.043208 3.828093 2.726018 3.862763 3.817909 42 H 5.548006 6.138140 5.438391 6.176319 6.056674 43 H 5.016160 5.081025 4.701115 5.099275 5.346170 44 H 2.718227 1.091108 2.189680 2.811938 4.223924 45 H 3.299863 1.091283 2.177369 2.732519 4.178715 46 H 6.089290 4.226950 2.788062 2.170280 1.092467 47 H 6.849525 4.710796 3.514960 2.171404 1.092975 48 H 5.882555 4.241388 2.831545 2.175153 1.092711 16 17 18 19 20 16 C 0.000000 17 C 2.433112 0.000000 18 C 2.229662 1.371890 0.000000 19 C 7.740414 6.610751 5.699308 0.000000 20 C 3.597324 2.535662 1.469478 4.229920 0.000000 21 C 4.722410 3.028870 2.502853 3.717723 1.403216 22 C 5.979074 4.406434 3.774375 2.452357 2.424855 23 C 6.327725 5.206647 4.270275 1.429042 2.800878 24 C 5.545645 4.944137 3.764630 2.452489 2.425249 25 C 4.162140 3.763664 2.486887 3.718465 1.402622 26 C 3.865325 6.248227 5.756271 10.291024 6.763204 27 C 4.872254 7.236654 6.550791 10.520818 7.366182 28 C 6.127021 8.529938 7.903807 11.855104 8.745998 29 C 6.579168 8.992629 8.553493 12.908240 9.546881 30 C 5.875176 8.224299 7.967734 12.731360 9.097358 31 C 4.534056 6.862722 6.615878 11.491897 7.769801 32 H 6.775491 7.953551 7.069559 8.920539 7.167540 33 H 5.732120 7.625466 7.225316 11.303950 8.091312 34 H 2.425204 4.175052 3.159581 7.100407 3.773068 35 H 2.119486 4.264769 4.333117 9.802925 5.702928 36 H 3.491850 1.080597 2.215963 6.607180 2.940555 37 H 4.828377 2.742155 2.729733 4.583179 2.163314 38 H 6.866207 5.069582 4.648181 2.675318 3.408084 39 H 6.187815 5.883018 4.634039 2.675937 3.408579 40 H 3.784827 4.034574 2.687740 4.592593 2.152572 41 H 4.888360 7.131482 6.269918 9.754318 6.898473 42 H 7.643267 10.059247 9.629766 13.925336 10.616957 43 H 6.521374 8.787066 8.671486 13.627431 9.875942 44 H 3.381039 5.141593 5.009510 9.885027 6.130811 45 H 2.556505 3.927962 3.539880 8.132302 4.485118 46 H 2.766879 4.796012 4.188053 8.575038 5.084822 47 H 2.690274 4.481506 4.395492 9.436591 5.582552 48 H 3.436354 5.706663 5.403488 10.242556 6.526804 21 22 23 24 25 21 C 0.000000 22 C 1.385188 0.000000 23 C 2.411759 1.402895 0.000000 24 C 2.790618 2.428430 1.401891 0.000000 25 C 2.415836 2.790353 2.411598 1.386185 0.000000 26 C 8.035588 9.076775 9.031540 7.923745 6.713612 27 C 8.697876 9.605344 9.360107 8.138723 7.054643 28 C 10.081186 10.988660 10.718673 9.475111 8.415585 29 C 10.846044 11.853194 11.709324 10.520104 9.379157 30 C 10.331172 11.438441 11.457574 10.362924 9.132818 31 C 8.977691 10.108934 10.189812 9.147812 7.885938 32 H 7.940142 8.391550 8.126248 7.365786 6.856175 33 H 9.102764 10.069455 10.134939 9.237665 8.179795 34 H 5.103167 5.998726 5.846778 4.731107 3.537440 35 H 6.803854 8.073908 8.403194 7.546671 6.171734 36 H 2.932868 4.253069 5.275303 5.288093 4.291078 37 H 1.085031 2.133022 3.389827 3.875416 3.404275 38 H 2.147095 1.084651 2.159675 3.410918 3.874976 39 H 3.875398 3.411202 2.158851 1.084788 2.148289 40 H 3.397807 3.874525 3.394937 2.142788 1.084197 41 H 8.247631 9.040473 8.664112 7.390959 6.408186 42 H 11.923165 12.919224 12.746302 11.536375 10.417385 43 H 11.063669 12.223131 12.325045 11.275971 10.013153 44 H 7.093710 8.252503 8.566982 7.792021 6.556023 45 H 5.423712 6.524670 6.825049 6.108040 4.918501 46 H 6.441927 7.429607 7.308671 6.151413 4.920621 47 H 6.780644 7.937419 8.092467 7.127180 5.814609 48 H 7.832663 8.935830 8.935908 7.823025 6.540642 26 27 28 29 30 26 C 0.000000 27 C 1.395959 0.000000 28 C 2.410308 1.386674 0.000000 29 C 2.829544 2.430581 1.386371 0.000000 30 C 2.445959 2.787214 2.382806 1.391400 0.000000 31 C 1.396759 2.380910 2.724121 2.396849 1.385656 32 H 5.629993 5.619144 6.440296 7.202565 7.211778 33 H 3.171945 3.702684 4.116588 4.106561 3.623383 34 H 3.195892 3.611610 4.996614 5.879332 5.635733 35 H 2.765914 4.043792 5.001866 5.059358 4.106149 36 H 7.302602 8.313009 9.601215 10.033497 9.220640 37 H 8.338840 9.142570 10.513206 11.164568 10.525181 38 H 10.054618 10.628855 12.014512 12.849745 12.388870 39 H 8.146714 8.176735 9.458460 10.595648 10.580424 40 H 5.895731 6.120108 7.457986 8.470236 8.315839 41 H 2.147670 1.082752 2.148187 3.405854 3.869873 42 H 3.913522 3.407261 2.149153 1.084169 2.164635 43 H 3.413180 3.871115 3.380663 2.164528 1.084431 44 H 2.745010 3.995970 4.936635 4.994443 4.059053 45 H 3.462957 4.490948 5.717389 6.142292 5.437692 46 H 3.323817 3.653317 4.731940 5.436279 5.219461 47 H 4.007265 4.726514 5.637162 5.956895 5.402227 48 H 2.666315 3.192256 3.926422 4.232056 3.842746 31 32 33 34 35 31 C 0.000000 32 H 6.474891 0.000000 33 H 3.117530 4.162999 0.000000 34 H 4.435013 5.036407 4.986711 0.000000 35 H 2.834727 7.123529 4.776913 3.475749 0.000000 36 H 7.861013 8.758424 8.547486 5.217772 5.208059 37 H 9.148017 8.393787 9.274662 5.630834 6.816959 38 H 11.043161 9.144928 10.906821 7.021852 8.942039 39 H 9.442906 7.421732 9.517010 5.020799 8.084835 40 H 7.128705 6.494767 7.597851 2.755185 5.631338 41 H 3.369589 5.282170 4.263719 3.172337 4.523712 42 H 3.390730 7.984244 4.873670 6.933463 6.066179 43 H 2.136458 8.000158 4.121742 6.556941 4.578373 44 H 2.812485 5.155855 2.675632 3.644417 2.557279 45 H 4.109107 4.601777 3.786176 2.557944 3.022411 46 H 4.246421 7.425631 6.267859 2.647559 3.062984 47 H 4.425832 8.600912 6.839676 3.876083 2.512544 48 H 3.061992 7.888109 5.748248 3.743286 2.475769 36 37 38 39 40 36 H 0.000000 37 H 2.314211 0.000000 38 H 4.713011 2.456797 0.000000 39 H 6.301811 4.960166 4.306790 0.000000 40 H 4.762936 4.301200 4.959160 2.472418 0.000000 41 H 8.208532 8.803103 10.085728 7.327380 5.428937 42 H 11.096221 12.247657 13.921145 11.570330 9.488093 43 H 9.734414 11.174679 13.142444 11.545495 9.237567 44 H 6.032976 7.104314 9.059047 8.307948 6.115971 45 H 4.833768 5.524729 7.342198 6.680223 4.609165 46 H 5.806699 6.877494 8.454739 6.378000 4.041556 47 H 5.371314 6.966437 8.866532 7.545589 5.157562 48 H 6.702616 8.112402 9.924970 8.088136 5.703161 41 42 43 44 45 41 H 0.000000 42 H 4.291462 0.000000 43 H 4.953856 2.522427 0.000000 44 H 4.481079 5.994823 4.537737 0.000000 45 H 4.566467 7.201646 6.089278 1.771869 0.000000 46 H 3.494655 6.390452 6.053936 4.766721 4.410075 47 H 4.896403 6.869985 5.981071 4.905903 4.824430 48 H 3.557607 5.128171 4.538492 4.414251 4.738815 46 47 48 46 H 0.000000 47 H 1.775255 0.000000 48 H 1.774913 1.770903 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293622 0.0722201 0.0655482 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1966994446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.004187 0.000816 -0.000359 Rot= 1.000000 -0.000012 -0.000036 0.000108 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40671372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3255 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 437. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3135 1507. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931720 A.U. after 7 cycles NFock= 7 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 -0.000023988 -0.000015175 0.000007513 2 9 0.000016922 0.000009219 -0.000010745 3 9 0.000020986 -0.000004716 -0.000014216 4 8 0.000021825 0.000006632 -0.000034865 5 7 -0.000048242 0.000049583 -0.000018733 6 7 0.000035667 0.000018558 -0.000025347 7 7 0.000032577 -0.000019009 -0.000007717 8 7 -0.000040037 0.000009840 -0.000021311 9 7 -0.000003623 -0.000000187 -0.000000990 10 6 0.000026292 0.000003274 0.000050939 11 6 -0.000031469 -0.000038680 0.000021043 12 6 0.000002003 -0.000047541 -0.000019318 13 6 -0.000015650 0.000061746 -0.000036408 14 6 -0.000028778 -0.000039482 -0.000000446 15 6 0.000020176 0.000003047 0.000005063 16 6 0.000069607 0.000014648 0.000007592 17 6 0.000005570 0.000032677 -0.000017782 18 6 0.000005105 -0.000030062 0.000029049 19 6 0.000012496 -0.000007793 0.000003422 20 6 0.000000526 0.000001134 -0.000003890 21 6 -0.000004234 -0.000001567 -0.000032631 22 6 0.000027840 -0.000012659 -0.000004952 23 6 -0.000022372 0.000007709 0.000006170 24 6 0.000002853 -0.000002552 0.000006870 25 6 -0.000013759 0.000012100 0.000011175 26 6 -0.000003137 -0.000013442 0.000012860 27 6 0.000008532 0.000007868 -0.000006449 28 6 -0.000034597 0.000004915 0.000037955 29 6 0.000007356 0.000001733 -0.000006565 30 6 0.000002798 0.000002520 -0.000011978 31 6 -0.000020380 0.000005317 0.000019353 32 1 0.000007743 0.000004698 -0.000000769 33 1 -0.000009553 0.000003531 0.000004647 34 1 -0.000010209 -0.000027248 0.000046386 35 1 0.000004714 -0.000008812 0.000008564 36 1 0.000004073 0.000002492 0.000001676 37 1 -0.000001009 -0.000004291 0.000001276 38 1 0.000002210 -0.000001712 -0.000004480 39 1 -0.000005752 0.000000224 0.000003771 40 1 -0.000004854 -0.000001261 -0.000002033 41 1 0.000001803 -0.000002187 -0.000006761 42 1 -0.000002466 0.000001305 0.000002009 43 1 0.000001115 0.000001354 -0.000001355 44 1 -0.000001731 0.000004850 -0.000008098 45 1 0.000005096 0.000006985 0.000007727 46 1 -0.000007342 -0.000000374 -0.000005005 47 1 -0.000009773 -0.000004516 -0.000000796 48 1 -0.000002930 0.000005309 0.000008582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069607 RMS 0.000019001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054745 RMS 0.000010691 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= -4.52D-07 DEPred=-4.84D-07 R= 9.32D-01 Trust test= 9.32D-01 RLast= 9.96D-03 DXMaxT set to 7.47D-02 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00206 0.00290 0.00318 0.00628 0.00812 Eigenvalues --- 0.00934 0.01143 0.01287 0.01565 0.01609 Eigenvalues --- 0.01792 0.01877 0.02059 0.02068 0.02072 Eigenvalues --- 0.02130 0.02136 0.02152 0.02173 0.02174 Eigenvalues --- 0.02176 0.02202 0.02205 0.02210 0.02228 Eigenvalues --- 0.02235 0.02244 0.02250 0.02259 0.02263 Eigenvalues --- 0.02378 0.02463 0.02497 0.02967 0.03187 Eigenvalues --- 0.04369 0.04571 0.04781 0.05103 0.05430 Eigenvalues --- 0.05548 0.05616 0.05843 0.05954 0.06589 Eigenvalues --- 0.06982 0.08233 0.08500 0.09625 0.12729 Eigenvalues --- 0.15515 0.15728 0.15772 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16020 0.16028 0.16153 0.16854 0.18212 Eigenvalues --- 0.18994 0.19333 0.20659 0.22028 0.22109 Eigenvalues --- 0.22335 0.22878 0.22945 0.23423 0.23629 Eigenvalues --- 0.23957 0.24592 0.24884 0.24963 0.24998 Eigenvalues --- 0.25037 0.25112 0.25151 0.25800 0.26441 Eigenvalues --- 0.27539 0.27613 0.29132 0.29654 0.30614 Eigenvalues --- 0.31059 0.32721 0.33628 0.34383 0.34465 Eigenvalues --- 0.34535 0.34605 0.34708 0.34794 0.35324 Eigenvalues --- 0.35414 0.35447 0.35472 0.35486 0.35495 Eigenvalues --- 0.35670 0.35818 0.35869 0.35974 0.36212 Eigenvalues --- 0.38792 0.39684 0.40965 0.41621 0.42343 Eigenvalues --- 0.42963 0.43257 0.45364 0.46204 0.46558 Eigenvalues --- 0.46743 0.46860 0.46944 0.47364 0.47556 Eigenvalues --- 0.47713 0.48000 0.50036 0.50664 0.52058 Eigenvalues --- 0.53334 0.54000 0.55098 0.56308 0.59639 Eigenvalues --- 0.63148 0.64964 1.25832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.21611050D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05878 0.09828 -0.03514 -0.05433 -0.22172 RFO-DIIS coefs: -0.07686 0.24944 -0.01645 -0.02257 0.02058 Iteration 1 RMS(Cart)= 0.00085642 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28300 0.00002 0.00009 0.00002 0.00010 3.28310 R2 3.24040 -0.00001 0.00001 -0.00002 -0.00001 3.24039 R3 2.55975 -0.00002 0.00000 -0.00003 -0.00002 2.55973 R4 2.54102 0.00003 0.00002 0.00003 0.00005 2.54107 R5 2.65295 0.00002 -0.00003 0.00007 0.00003 2.65298 R6 1.84778 0.00005 -0.00017 0.00016 -0.00002 1.84776 R7 2.55194 0.00004 -0.00001 0.00008 0.00007 2.55201 R8 2.54323 -0.00004 0.00002 -0.00008 -0.00006 2.54317 R9 2.73284 0.00002 0.00004 0.00002 0.00005 2.73289 R10 2.49784 -0.00001 -0.00001 -0.00000 -0.00001 2.49782 R11 2.56657 0.00000 0.00001 0.00000 0.00001 2.56658 R12 2.49866 0.00005 -0.00002 0.00008 0.00006 2.49872 R13 2.46619 -0.00003 -0.00003 -0.00004 -0.00007 2.46612 R14 2.60522 0.00001 0.00002 0.00000 0.00003 2.60525 R15 2.19809 -0.00000 0.00001 -0.00000 0.00000 2.19810 R16 2.04453 0.00001 -0.00001 0.00002 0.00001 2.04454 R17 2.04289 0.00000 -0.00001 0.00002 0.00001 2.04290 R18 2.93704 -0.00001 -0.00003 -0.00003 -0.00006 2.93699 R19 2.06189 0.00001 0.00001 0.00001 0.00001 2.06191 R20 2.06223 0.00000 -0.00001 0.00002 0.00001 2.06224 R21 2.95941 0.00003 -0.00002 0.00009 0.00007 2.95948 R22 2.88192 -0.00001 -0.00005 -0.00002 -0.00007 2.88185 R23 2.89976 -0.00001 -0.00002 -0.00000 -0.00002 2.89974 R24 2.84281 -0.00001 0.00000 -0.00004 -0.00004 2.84277 R25 2.06623 -0.00001 -0.00001 -0.00001 -0.00002 2.06620 R26 2.06446 -0.00001 -0.00000 -0.00002 -0.00002 2.06444 R27 2.06542 0.00001 -0.00000 0.00003 0.00003 2.06545 R28 2.06492 -0.00001 0.00001 -0.00002 -0.00001 2.06491 R29 2.59250 -0.00000 0.00000 -0.00001 -0.00001 2.59249 R30 2.04203 -0.00000 0.00000 -0.00001 -0.00000 2.04203 R31 2.77691 -0.00001 0.00002 -0.00003 -0.00001 2.77690 R32 2.70050 0.00001 -0.00001 0.00003 0.00002 2.70052 R33 2.65169 -0.00002 0.00001 -0.00005 -0.00004 2.65165 R34 2.65057 -0.00002 0.00003 -0.00006 -0.00003 2.65054 R35 2.61763 0.00001 -0.00000 0.00003 0.00003 2.61766 R36 2.05041 0.00000 -0.00000 0.00000 -0.00000 2.05041 R37 2.65109 -0.00003 0.00002 -0.00007 -0.00005 2.65103 R38 2.04969 -0.00000 0.00000 -0.00001 -0.00001 2.04968 R39 2.64919 -0.00001 0.00001 -0.00003 -0.00001 2.64918 R40 2.61951 0.00001 -0.00001 0.00002 0.00002 2.61953 R41 2.04995 -0.00001 0.00000 -0.00002 -0.00002 2.04993 R42 2.04884 0.00000 -0.00000 0.00000 -0.00000 2.04884 R43 2.63798 0.00000 0.00001 0.00000 0.00001 2.63799 R44 2.63949 0.00002 -0.00003 0.00003 0.00001 2.63950 R45 2.62043 -0.00002 -0.00001 -0.00003 -0.00004 2.62039 R46 2.04611 0.00000 0.00000 -0.00000 0.00000 2.04611 R47 2.61986 -0.00000 0.00001 -0.00001 -0.00000 2.61986 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 2.61851 0.00001 0.00001 0.00003 0.00003 2.61855 R51 2.04928 0.00000 -0.00000 0.00000 -0.00000 2.04928 A1 1.56434 -0.00001 0.00001 -0.00005 -0.00004 1.56430 A2 1.85628 0.00000 -0.00004 0.00009 0.00005 1.85633 A3 1.91341 -0.00002 0.00005 -0.00012 -0.00007 1.91334 A4 2.11184 0.00002 -0.00006 0.00010 0.00004 2.11189 A5 2.25756 0.00001 0.00001 0.00002 0.00002 2.25759 A6 1.78765 0.00004 -0.00009 0.00020 0.00010 1.78775 A7 1.78486 0.00002 -0.00006 0.00011 0.00005 1.78490 A8 1.96067 0.00001 -0.00000 0.00003 0.00003 1.96070 A9 2.01037 -0.00004 0.00010 -0.00020 -0.00010 2.01027 A10 2.12137 0.00002 -0.00006 0.00015 0.00009 2.12146 A11 2.15142 0.00001 -0.00005 0.00006 0.00001 2.15143 A12 1.92849 0.00001 0.00000 0.00002 0.00002 1.92851 A13 2.14615 -0.00001 0.00004 -0.00006 -0.00003 2.14612 A14 2.20849 0.00000 -0.00004 0.00005 0.00001 2.20849 A15 1.96945 0.00003 0.00007 0.00006 0.00013 1.96958 A16 1.89752 -0.00001 -0.00004 -0.00006 -0.00010 1.89742 A17 1.85891 -0.00002 0.00001 -0.00006 -0.00006 1.85885 A18 1.92885 -0.00001 0.00004 -0.00009 -0.00005 1.92880 A19 1.91180 0.00000 -0.00008 0.00012 0.00004 1.91183 A20 1.89478 0.00000 0.00001 0.00003 0.00003 1.89481 A21 1.91747 0.00001 0.00002 -0.00006 -0.00004 1.91743 A22 1.92599 -0.00002 -0.00003 -0.00011 -0.00014 1.92584 A23 1.87213 0.00000 -0.00014 0.00011 -0.00003 1.87210 A24 1.90650 -0.00000 0.00001 0.00000 0.00001 1.90651 A25 1.91529 -0.00001 0.00013 -0.00001 0.00011 1.91540 A26 1.92630 0.00002 0.00002 0.00007 0.00009 1.92638 A27 1.94731 0.00000 -0.00004 0.00007 0.00002 1.94733 A28 1.92821 -0.00001 0.00004 -0.00013 -0.00009 1.92812 A29 1.88423 0.00000 0.00003 0.00000 0.00003 1.88426 A30 1.91054 0.00001 -0.00002 0.00009 0.00007 1.91061 A31 1.90194 -0.00000 -0.00006 0.00004 -0.00002 1.90192 A32 1.89041 -0.00000 0.00005 -0.00008 -0.00002 1.89038 A33 1.92471 0.00001 0.00004 0.00007 0.00011 1.92482 A34 1.92574 0.00000 -0.00006 0.00004 -0.00003 1.92571 A35 1.93120 -0.00001 0.00004 -0.00011 -0.00007 1.93113 A36 1.89620 -0.00000 -0.00003 0.00001 -0.00001 1.89619 A37 1.89600 0.00000 0.00001 0.00000 0.00001 1.89601 A38 1.88908 0.00000 0.00000 -0.00002 -0.00001 1.88907 A39 1.98192 -0.00000 -0.00002 0.00002 -0.00000 1.98191 A40 2.14377 -0.00002 -0.00008 -0.00001 -0.00009 2.14367 A41 2.15720 0.00002 0.00010 -0.00001 0.00009 2.15729 A42 1.92810 0.00001 -0.00003 0.00007 0.00005 1.92814 A43 2.10559 -0.00000 0.00003 -0.00002 0.00001 2.10560 A44 2.24923 -0.00001 -0.00001 -0.00005 -0.00006 2.24918 A45 1.98966 -0.00001 0.00003 -0.00007 -0.00004 1.98962 A46 2.08872 0.00000 -0.00002 0.00002 0.00000 2.08872 A47 2.20471 0.00001 -0.00002 0.00005 0.00003 2.20475 A48 2.11521 0.00000 0.00005 0.00001 0.00005 2.11527 A49 2.09349 0.00000 -0.00005 0.00003 -0.00002 2.09348 A50 2.07448 -0.00001 0.00000 -0.00004 -0.00004 2.07444 A51 2.10885 0.00000 -0.00000 0.00002 0.00002 2.10886 A52 2.09860 -0.00000 0.00002 -0.00001 0.00001 2.09861 A53 2.07559 -0.00000 -0.00001 -0.00001 -0.00003 2.07556 A54 2.09037 0.00000 -0.00001 0.00003 0.00002 2.09039 A55 2.09915 -0.00000 -0.00002 0.00001 -0.00001 2.09914 A56 2.09362 -0.00000 0.00003 -0.00004 -0.00001 2.09361 A57 2.09410 0.00001 0.00001 0.00002 0.00003 2.09413 A58 2.09552 0.00000 -0.00003 0.00003 0.00001 2.09552 A59 2.09356 -0.00001 0.00002 -0.00005 -0.00003 2.09353 A60 2.09016 0.00000 -0.00002 0.00003 0.00001 2.09017 A61 2.09357 -0.00000 0.00002 -0.00004 -0.00002 2.09355 A62 2.09945 0.00000 -0.00000 0.00001 0.00001 2.09946 A63 2.10891 0.00000 0.00001 0.00002 0.00002 2.10893 A64 2.08305 -0.00001 -0.00003 -0.00003 -0.00006 2.08299 A65 2.09119 0.00000 0.00003 0.00002 0.00004 2.09123 A66 2.10004 -0.00001 0.00000 -0.00002 -0.00002 2.10002 A67 2.14142 0.00002 0.00001 0.00002 0.00003 2.14145 A68 2.04166 -0.00001 -0.00001 -0.00001 -0.00001 2.04165 A69 2.09508 0.00000 0.00000 -0.00001 -0.00000 2.09507 A70 2.08675 0.00001 0.00003 0.00003 0.00007 2.08682 A71 2.10136 -0.00001 -0.00004 -0.00002 -0.00006 2.10129 A72 2.06973 -0.00000 -0.00002 -0.00001 -0.00002 2.06971 A73 2.07636 -0.00001 0.00001 -0.00003 -0.00002 2.07634 A74 2.13710 0.00001 0.00001 0.00003 0.00004 2.13714 A75 2.06199 -0.00000 -0.00002 -0.00001 -0.00003 2.06196 A76 2.10146 0.00000 0.00002 0.00001 0.00003 2.10149 A77 2.11973 -0.00000 0.00000 -0.00000 0.00000 2.11974 A78 2.08271 0.00000 0.00001 -0.00000 0.00001 2.08272 A79 2.11918 -0.00000 0.00001 -0.00001 -0.00000 2.11918 A80 2.08129 0.00000 -0.00003 0.00002 -0.00001 2.08128 A81 2.08310 0.00001 0.00002 0.00001 0.00004 2.08313 A82 2.05225 -0.00001 -0.00002 -0.00001 -0.00003 2.05222 A83 2.14784 -0.00000 0.00000 -0.00001 -0.00000 2.14784 A84 3.14140 -0.00001 -0.00020 0.00014 -0.00007 3.14133 A85 3.14208 -0.00000 0.00006 0.00011 0.00017 3.14225 D1 0.00083 0.00001 0.00023 -0.00007 0.00016 0.00098 D2 3.11665 0.00000 0.00021 -0.00014 0.00007 3.11671 D3 0.00695 -0.00001 -0.00014 -0.00005 -0.00019 0.00675 D4 -3.11203 -0.00000 -0.00019 0.00001 -0.00018 -3.11221 D5 1.27932 0.00000 0.00072 -0.00028 0.00043 1.27975 D6 -0.82387 0.00001 0.00071 -0.00018 0.00053 -0.82333 D7 -2.92292 -0.00001 0.00080 -0.00027 0.00053 -2.92240 D8 0.00143 0.00000 -0.00001 0.00016 0.00016 0.00159 D9 3.11659 -0.00000 -0.00002 -0.00005 -0.00007 3.11652 D10 -0.00236 0.00000 -0.00013 0.00022 0.00009 -0.00228 D11 -3.13276 0.00000 0.00015 -0.00006 0.00009 -3.13267 D12 -3.11466 0.00001 -0.00011 0.00045 0.00034 -3.11432 D13 0.03813 0.00001 0.00017 0.00017 0.00034 0.03847 D14 -1.55685 -0.00000 0.00070 -0.00003 0.00067 -1.55618 D15 2.58005 0.00000 0.00063 0.00009 0.00072 2.58077 D16 0.54137 0.00001 0.00064 0.00012 0.00076 0.54213 D17 1.55255 -0.00001 0.00068 -0.00029 0.00039 1.55294 D18 -0.59373 -0.00000 0.00061 -0.00017 0.00044 -0.59329 D19 -2.63241 0.00000 0.00062 -0.00014 0.00048 -2.63193 D20 -0.00008 -0.00001 0.00014 -0.00050 -0.00036 -0.00044 D21 3.13374 0.00000 -0.00005 0.00005 0.00000 3.13375 D22 -0.00127 0.00001 -0.00022 0.00063 0.00041 -0.00086 D23 -3.13495 0.00000 -0.00002 0.00006 0.00004 -3.13491 D24 0.00213 -0.00001 0.00020 -0.00048 -0.00028 0.00184 D25 3.13203 -0.00001 -0.00009 -0.00020 -0.00028 3.13174 D26 -0.00842 -0.00000 -0.00025 0.00018 -0.00007 -0.00849 D27 -3.12401 0.00000 -0.00023 0.00025 0.00002 -3.12399 D28 0.01410 -0.00000 0.00014 -0.00023 -0.00008 0.01402 D29 3.14156 -0.00000 0.00001 -0.00006 -0.00004 3.14152 D30 0.92755 0.00001 -0.00012 0.00012 0.00001 0.92756 D31 3.04248 -0.00001 -0.00014 -0.00005 -0.00019 3.04229 D32 -1.12675 0.00001 -0.00003 0.00003 -0.00000 -1.12675 D33 3.05628 0.00000 -0.00009 0.00002 -0.00006 3.05622 D34 -1.11197 -0.00001 -0.00011 -0.00015 -0.00026 -1.11223 D35 1.00198 0.00001 -0.00000 -0.00007 -0.00007 1.00191 D36 -1.14006 0.00001 -0.00011 0.00008 -0.00003 -1.14009 D37 0.97487 -0.00001 -0.00013 -0.00009 -0.00023 0.97465 D38 3.08882 0.00001 -0.00002 -0.00002 -0.00004 3.08878 D39 -1.05752 -0.00000 0.00018 -0.00001 0.00017 -1.05736 D40 1.07208 0.00001 0.00015 0.00006 0.00022 1.07229 D41 3.13626 -0.00000 0.00026 -0.00010 0.00016 3.13642 D42 3.11592 0.00000 0.00017 0.00013 0.00030 3.11622 D43 -1.03767 0.00001 0.00014 0.00021 0.00035 -1.03732 D44 1.02651 -0.00000 0.00024 0.00005 0.00029 1.02681 D45 1.00867 0.00000 -0.00001 0.00011 0.00010 1.00877 D46 3.13827 0.00001 -0.00003 0.00018 0.00015 3.13842 D47 -1.08073 -0.00000 0.00007 0.00002 0.00009 -1.08064 D48 -0.01127 -0.00000 0.00031 -0.00006 0.00025 -0.01102 D49 -3.13982 0.00000 0.00018 0.00018 0.00035 -3.13947 D50 2.07108 0.00000 0.00033 -0.00008 0.00025 2.07132 D51 -1.05748 0.00001 0.00019 0.00016 0.00035 -1.05713 D52 -2.11013 0.00001 0.00043 -0.00004 0.00039 -2.10974 D53 1.04450 0.00001 0.00030 0.00020 0.00049 1.04500 D54 1.00802 -0.00000 0.00026 -0.00007 0.00019 1.00821 D55 3.10289 -0.00000 0.00021 0.00001 0.00023 3.10312 D56 -1.09012 -0.00001 0.00020 -0.00006 0.00015 -1.08998 D57 -1.13174 0.00000 0.00026 -0.00002 0.00023 -1.13150 D58 0.96314 0.00000 0.00021 0.00006 0.00027 0.96341 D59 3.05331 -0.00000 0.00020 -0.00000 0.00019 3.05350 D60 3.08693 0.00000 0.00024 -0.00000 0.00023 3.08716 D61 -1.10139 0.00000 0.00019 0.00008 0.00027 -1.10112 D62 0.98878 0.00000 0.00018 0.00001 0.00019 0.98897 D63 2.36388 -0.00000 -0.00118 0.00001 -0.00117 2.36271 D64 -0.80607 -0.00001 -0.00121 -0.00007 -0.00128 -0.80735 D65 -1.76821 0.00000 -0.00122 0.00007 -0.00115 -1.76936 D66 1.34503 -0.00000 -0.00125 -0.00001 -0.00126 1.34377 D67 0.30349 0.00000 -0.00127 0.00012 -0.00115 0.30234 D68 -2.86647 -0.00000 -0.00130 0.00004 -0.00125 -2.86772 D69 -0.01320 0.00001 0.00003 0.00017 0.00020 -0.01300 D70 -3.13955 0.00001 0.00017 -0.00001 0.00016 -3.13940 D71 3.10340 0.00000 0.00009 0.00009 0.00018 3.10358 D72 -0.02295 -0.00000 0.00023 -0.00009 0.00014 -0.02281 D73 2.86592 0.00001 0.00053 0.00046 0.00098 2.86690 D74 -0.27680 0.00001 0.00049 0.00047 0.00096 -0.27583 D75 -0.29170 0.00001 0.00038 0.00065 0.00103 -0.29067 D76 2.84877 0.00001 0.00034 0.00066 0.00100 2.84978 D77 3.13019 0.00000 -0.00007 0.00011 0.00004 3.13024 D78 -0.03020 0.00000 -0.00003 0.00010 0.00007 -0.03013 D79 -0.01029 0.00000 -0.00003 0.00010 0.00006 -0.01022 D80 3.11250 0.00000 0.00001 0.00009 0.00009 3.11260 D81 -3.13338 -0.00000 0.00007 -0.00010 -0.00002 -3.13340 D82 -0.00043 -0.00000 0.00011 -0.00011 0.00000 -0.00043 D83 0.00712 -0.00000 0.00003 -0.00008 -0.00004 0.00707 D84 3.14006 -0.00000 0.00007 -0.00009 -0.00002 3.14004 D85 0.00641 -0.00000 0.00001 -0.00004 -0.00004 0.00638 D86 3.13849 -0.00000 0.00002 -0.00004 -0.00002 3.13847 D87 -3.11662 -0.00000 -0.00004 -0.00003 -0.00007 -3.11669 D88 0.01546 -0.00000 -0.00002 -0.00003 -0.00005 0.01541 D89 3.13883 -0.00000 0.00003 -0.00003 -0.00000 3.13882 D90 0.00074 -0.00000 0.00002 -0.00003 -0.00001 0.00073 D91 0.00672 -0.00000 0.00002 -0.00004 -0.00002 0.00670 D92 -3.13137 -0.00000 0.00001 -0.00003 -0.00002 -3.13140 D93 3.14124 0.00000 -0.00003 0.00005 0.00002 3.14126 D94 0.00340 0.00000 -0.00003 0.00004 0.00001 0.00341 D95 -0.00386 0.00000 -0.00002 0.00005 0.00003 -0.00383 D96 3.14148 0.00000 -0.00002 0.00003 0.00002 3.14150 D97 -0.00014 0.00000 -0.00001 0.00001 0.00000 -0.00014 D98 -3.13304 0.00000 -0.00004 0.00002 -0.00002 -3.13307 D99 3.13770 0.00000 -0.00001 0.00002 0.00001 3.13771 D100 0.00479 0.00000 -0.00005 0.00003 -0.00001 0.00478 D101 -3.12895 0.00000 -0.00011 0.00014 0.00003 -3.12892 D102 0.01299 0.00000 -0.00009 0.00016 0.00007 0.01306 D103 0.00033 -0.00000 0.00002 -0.00008 -0.00006 0.00027 D104 -3.14091 -0.00000 0.00004 -0.00006 -0.00003 -3.14094 D105 -0.01002 0.00000 0.00026 -0.00017 0.00009 -0.00993 D106 3.12938 -0.00000 0.00010 -0.00010 -0.00000 3.12937 D107 -3.13898 0.00001 0.00012 0.00006 0.00019 -3.13879 D108 0.00041 0.00000 -0.00003 0.00013 0.00010 0.00051 D109 3.14084 0.00000 -0.00000 -0.00001 -0.00002 3.14082 D110 -0.00087 0.00000 -0.00001 0.00000 -0.00000 -0.00087 D111 -0.00111 -0.00000 -0.00002 -0.00003 -0.00005 -0.00116 D112 3.14037 -0.00000 -0.00002 -0.00002 -0.00004 3.14033 D113 -3.14107 0.00000 0.00000 0.00005 0.00006 -3.14101 D114 0.00045 0.00000 -0.00001 0.00003 0.00002 0.00046 D115 0.00064 0.00000 0.00001 0.00004 0.00005 0.00068 D116 -3.14103 -0.00000 -0.00001 0.00002 0.00001 -3.14103 D117 0.00011 -0.00000 -0.00002 0.00000 -0.00001 0.00009 D118 -3.14078 -0.00000 -0.00004 -0.00003 -0.00007 -3.14085 D119 -3.14141 0.00000 -0.00000 0.00003 0.00003 -3.14138 D120 0.00089 -0.00000 -0.00002 -0.00001 -0.00003 0.00086 D121 3.13879 -0.00001 -0.00012 -0.00003 -0.00015 3.13864 D122 -0.00064 -0.00000 0.00003 -0.00009 -0.00006 -0.00070 D123 -0.00349 -0.00001 -0.00010 0.00001 -0.00009 -0.00359 D124 3.14026 0.00000 0.00006 -0.00006 -0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000055 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.004973 0.000006 NO RMS Displacement 0.000856 0.000004 NO Predicted change in Energy=-1.054158D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965414 7.978270 6.698194 2 9 0 -1.994840 10.816610 2.790010 3 9 0 2.390033 9.347568 -0.042668 4 8 0 1.083978 8.428938 4.479017 5 7 0 1.110914 11.213663 5.091570 6 7 0 2.123552 10.940325 5.942223 7 7 0 2.683508 12.648437 4.568106 8 7 0 -0.488879 7.380085 6.492024 9 7 0 3.765715 4.200101 11.973212 10 6 0 3.039136 11.825580 5.588439 11 6 0 1.462332 12.229735 4.282100 12 6 0 -0.110101 10.439011 5.113624 13 6 0 -0.053368 9.196428 4.181817 14 6 0 -1.352204 8.343915 4.379023 15 6 0 -1.368562 7.118673 3.455375 16 6 0 -1.474839 7.895082 5.809588 17 6 0 -2.183557 7.276884 8.053590 18 6 0 -0.863744 7.030384 7.771800 19 6 0 2.981014 4.682409 11.262849 20 6 0 0.123962 6.434119 8.681884 21 6 0 -0.109265 6.365947 10.063878 22 6 0 0.821209 5.790166 10.913279 23 6 0 2.016401 5.274354 10.390316 24 6 0 2.265049 5.343993 9.012419 25 6 0 1.324786 5.919175 8.171822 26 6 0 0.071012 9.646414 2.730025 27 6 0 1.187602 9.286032 1.973673 28 6 0 1.301853 9.711015 0.658706 29 6 0 0.337428 10.494374 0.043681 30 6 0 -0.781157 10.861064 0.785488 31 6 0 -0.893235 10.436231 2.099660 32 1 0 3.995711 11.882255 6.090750 33 1 0 0.806385 12.629827 3.521613 34 1 0 0.900494 7.982542 5.329398 35 1 0 -2.210936 8.978323 4.143223 36 1 0 -2.733763 7.068745 8.960032 37 1 0 -1.018417 6.781532 10.485804 38 1 0 0.632938 5.744868 11.980498 39 1 0 3.189272 4.945220 8.608023 40 1 0 1.512558 5.966406 7.105054 41 1 0 1.960724 8.673804 2.420677 42 1 0 0.460326 10.807659 -0.986933 43 1 0 -1.568096 11.472036 0.357198 44 1 0 -0.941639 11.088195 4.834992 45 1 0 -0.253067 10.114960 6.145836 46 1 0 -0.488346 6.497090 3.635141 47 1 0 -2.263472 6.518024 3.636987 48 1 0 -1.370352 7.426544 2.406941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926672 0.000000 3 F 8.717512 5.423030 0.000000 4 O 4.639549 4.246509 4.795342 0.000000 5 N 5.446601 3.885941 5.610603 2.851428 0.000000 6 N 5.936567 5.187764 6.198936 3.086867 1.350466 7 N 7.632696 5.329555 5.678124 4.513380 2.192177 8 N 2.556082 5.270914 7.406843 2.761551 4.383712 9 N 9.349250 12.700134 13.144212 9.013198 10.178164 10 C 7.217200 5.847234 6.186376 4.073161 2.083113 11 C 6.596772 4.021851 5.279311 3.824655 1.345786 12 C 4.088878 3.015626 5.833461 2.422590 1.446185 13 C 4.036839 2.886422 4.882554 1.403896 2.500488 14 C 2.848631 3.008682 5.879031 2.439715 3.848393 15 C 3.715470 3.809157 5.597438 2.963037 5.059040 16 C 1.737341 4.233625 7.162113 2.933081 4.267863 17 C 1.714741 6.345908 9.526534 4.978110 5.926663 18 C 2.543252 6.358705 8.776237 4.073327 5.346282 19 C 8.188942 11.583460 12.244496 7.978446 9.178193 20 C 3.982922 7.642626 9.473177 4.750265 6.058751 21 C 4.699468 8.733439 10.829535 6.072102 7.050747 22 C 6.073981 9.959055 11.625365 6.959303 7.961818 23 C 6.764717 10.226012 11.206152 6.764929 8.010743 24 C 6.297046 9.317433 9.901456 5.609237 7.152490 25 C 4.981693 7.998043 8.964736 4.471432 6.129054 26 C 5.267728 2.375016 3.626981 2.359517 3.019034 27 C 6.424865 3.624502 2.348459 2.649924 3.666460 28 C 7.595222 4.078355 1.344676 4.035588 4.684517 29 C 7.843602 3.617406 2.352829 4.949300 5.157213 30 C 6.931204 2.343739 3.610119 4.799596 4.716631 31 C 5.610884 1.354550 4.068735 3.687809 3.684093 32 H 8.004208 6.922224 6.828005 4.795964 3.125289 33 H 6.778947 3.416118 5.097574 4.317540 2.136124 34 H 4.101081 4.781568 5.739435 0.977795 3.246688 35 H 2.845562 2.292855 6.231127 3.357236 4.114705 36 H 2.448837 7.256836 10.606363 6.041917 6.850320 37 H 4.423682 8.744170 11.360053 6.573850 7.299013 38 H 6.770447 10.820946 12.673728 7.979968 8.808718 39 H 7.122288 9.756921 9.739297 5.798038 7.481871 40 H 4.925989 7.378749 7.955637 3.625440 5.634638 41 H 6.561079 4.513814 2.589659 2.250646 3.782425 42 H 8.877067 4.504799 2.597551 5.993652 6.126688 43 H 7.373407 2.555438 4.509993 5.769171 5.445928 44 H 4.151967 2.316235 6.158034 3.361769 2.072329 45 H 3.496766 3.845472 6.772920 2.721882 2.044277 46 H 4.208569 4.652099 5.471432 2.629898 5.188919 47 H 3.463528 4.389463 6.572770 3.945381 5.962494 48 H 4.611234 3.468325 4.881743 3.364822 5.263667 6 7 8 9 10 6 N 0.000000 7 N 2.262608 0.000000 8 N 4.449987 6.443681 0.000000 9 N 9.192397 11.286326 7.632647 0.000000 10 C 1.321792 1.358177 5.746806 9.972019 0.000000 11 C 2.203588 1.322264 5.675393 11.354902 2.087146 12 C 2.434563 3.603249 3.376461 10.049871 3.473574 13 C 3.298361 4.422225 2.970829 10.012718 4.295883 14 C 4.611487 5.903527 2.477715 10.051667 5.733110 15 C 5.743196 6.945195 3.172289 10.364962 6.792109 16 C 4.715879 6.436421 1.305012 8.894187 5.989465 17 C 6.035715 8.043041 2.306745 7.760405 7.351471 18 C 5.249660 7.376257 1.378638 6.862526 6.556939 19 C 8.258681 10.409884 6.486785 1.163183 9.122893 20 C 5.640035 7.879860 2.462908 5.393148 6.865529 21 C 6.549690 8.801861 3.732389 4.832382 7.729785 22 C 7.275413 9.527080 4.877671 3.510254 8.348613 23 C 7.204182 9.419143 5.089913 2.592235 8.186731 24 C 6.384752 8.560486 4.252315 3.510953 7.371147 25 C 5.551674 7.753442 2.871474 4.833624 6.670718 26 C 4.025586 4.383585 4.427455 11.346791 4.661444 27 C 4.400235 4.502730 5.182540 11.511045 4.789991 28 C 5.486524 5.081420 6.532041 12.824151 5.638422 29 C 6.179151 5.533037 7.208516 13.917067 6.309967 30 C 5.919082 5.432016 6.690829 13.791580 6.212348 31 C 4.911252 4.876492 5.366227 12.573073 5.437409 32 H 2.101017 2.151129 6.367268 9.678417 1.081926 33 H 3.232445 2.149206 6.169347 12.298271 3.147025 34 H 3.258819 5.052650 1.909191 8.164351 4.405659 35 H 5.086613 6.132360 3.322154 10.948082 6.144817 36 H 6.905781 8.931338 3.350746 7.716968 8.204967 37 H 6.914598 9.118332 4.072955 5.635964 8.117287 38 H 8.104041 10.334779 5.835732 3.492943 9.144576 39 H 6.647069 8.712994 4.892322 3.494566 7.515303 40 H 5.144450 7.242705 2.525876 5.647611 6.241833 41 H 4.191052 4.575104 4.924442 10.701539 4.596888 42 H 7.127210 6.260149 8.281549 14.918137 7.135962 43 H 6.715912 6.098508 7.452842 14.705861 6.979790 44 H 3.262395 3.955663 4.086665 10.979946 4.118008 45 H 2.524085 4.187029 2.766766 9.224668 3.751735 46 H 5.646855 6.983562 2.990227 9.638290 6.682163 47 H 6.642051 7.932311 3.470384 10.545924 7.752159 48 H 6.087055 6.955040 4.179360 11.327077 6.994071 11 12 13 14 15 11 C 0.000000 12 C 2.524019 0.000000 13 C 3.392396 1.554186 0.000000 14 C 4.799021 2.543990 1.566092 0.000000 15 C 5.900880 3.918949 2.564083 1.534474 0.000000 16 C 5.454302 2.969588 2.522641 1.504330 2.481215 17 C 7.214387 4.789746 4.817985 3.915628 4.672561 18 C 6.679962 4.387781 4.270414 3.670817 4.346742 19 C 10.392275 8.972537 8.928877 8.920228 9.263414 20 C 7.398547 5.369025 5.283218 4.933660 5.478380 21 C 8.383489 6.410528 6.527893 6.146123 6.769397 22 C 9.265615 7.491001 7.594741 7.344513 7.885453 23 C 9.273329 7.683696 7.629683 7.543564 7.934287 24 C 8.392479 6.841136 6.599320 6.599425 6.872653 25 C 7.414312 5.642730 5.344140 5.237458 5.562176 26 C 3.319376 2.518443 1.525011 2.537960 2.997996 27 C 3.750959 3.587852 2.534549 3.622693 3.664268 28 C 4.415732 4.729681 3.809691 4.770088 4.655396 29 C 4.716045 5.089957 4.354487 5.125867 5.093664 30 C 4.374105 4.400137 3.851720 4.424436 4.634526 31 C 3.678097 3.114046 2.564735 3.127928 3.615258 32 H 3.132087 4.460429 5.220415 6.637022 7.642797 33 H 1.081055 2.859042 3.600455 4.874803 5.925167 34 H 4.410345 2.664977 1.923620 2.471529 3.067059 35 H 4.907531 2.736566 2.168907 1.093387 2.154305 36 H 8.131794 5.747795 5.877319 4.951809 5.671642 37 H 8.621078 6.562204 6.819332 6.312308 7.047213 38 H 10.099838 8.351111 8.555917 8.275160 8.864033 39 H 8.646392 7.299207 6.941094 7.075350 7.214398 40 H 6.870290 5.157812 4.629307 4.614181 4.790484 41 H 4.044494 3.828347 2.726045 3.862569 3.817483 42 H 5.548786 6.138247 5.438376 6.176470 6.057025 43 H 5.016219 5.080991 4.701117 5.099688 5.346988 44 H 2.718065 1.091114 2.189622 2.812036 4.224064 45 H 3.299754 1.091288 2.177372 2.732459 4.178594 46 H 6.089903 4.227022 2.788277 2.170339 1.092457 47 H 6.849922 4.710797 3.515004 2.171384 1.092990 48 H 5.883108 4.241382 2.831452 2.175088 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433104 0.000000 18 C 2.229667 1.371887 0.000000 19 C 7.740410 6.610857 5.699348 0.000000 20 C 3.597313 2.535676 1.469472 4.229966 0.000000 21 C 4.722502 3.028821 2.502865 3.717748 1.403193 22 C 5.979145 4.406447 3.774400 2.452362 2.424862 23 C 6.327720 5.206733 4.270305 1.429052 2.800914 24 C 5.545533 4.944241 3.764624 2.452496 2.425259 25 C 4.162002 3.763752 2.486859 3.718484 1.402608 26 C 3.865298 6.248048 5.756464 10.291673 6.763599 27 C 4.872123 7.236489 6.550897 10.521333 7.366467 28 C 6.126926 8.529794 7.903905 11.855560 8.746248 29 C 6.579233 8.992566 8.553705 12.908803 9.547240 30 C 5.875358 8.224256 7.968030 12.732039 9.097811 31 C 4.534233 6.862630 6.616180 11.492619 7.770281 32 H 6.775214 7.952707 7.069716 8.922892 7.168445 33 H 5.732071 7.624472 7.225455 11.305627 8.092027 34 H 2.424962 4.174991 3.159821 7.101076 3.773563 35 H 2.119439 4.264576 4.333124 9.803075 5.702996 36 H 3.491850 1.080595 2.215928 6.607287 2.940529 37 H 4.828593 2.742005 2.729774 4.583182 2.163297 38 H 6.866315 5.069549 4.648198 2.675313 3.408076 39 H 6.187637 5.883141 4.634017 2.675919 3.408577 40 H 3.784517 4.034643 2.687641 4.592632 2.152521 41 H 4.888172 7.131351 6.270006 9.754805 6.898739 42 H 7.643342 10.059202 9.629973 13.925865 10.617298 43 H 6.521645 8.787066 8.671834 13.628156 9.876439 44 H 3.380846 5.140801 5.009665 9.886286 6.131436 45 H 2.556100 3.926957 3.539957 8.133616 4.485787 46 H 2.766906 4.796301 4.187753 8.573882 5.084142 47 H 2.690432 4.482034 4.395274 9.435459 5.581923 48 H 3.436343 5.706868 5.403269 10.241668 6.526315 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411761 1.402867 0.000000 24 C 2.790578 2.428377 1.401883 0.000000 25 C 2.415778 2.790308 2.411606 1.386193 0.000000 26 C 8.036129 9.077395 9.032137 7.924209 6.713972 27 C 8.698286 9.605825 9.360574 8.139072 7.054899 28 C 10.081567 10.989101 10.719085 9.475397 8.415788 29 C 10.846556 11.853766 11.709843 10.520475 9.379445 30 C 10.331798 11.439132 11.458202 10.363389 9.133192 31 C 8.978340 10.109655 10.190483 9.148326 7.886353 32 H 7.941425 8.393318 8.128241 7.367510 6.857334 33 H 9.103617 10.070647 10.136381 9.239049 8.180834 34 H 5.103753 5.999377 5.847429 4.731658 3.537921 35 H 6.804093 8.074151 8.403329 7.546645 6.171655 36 H 2.932643 4.252972 5.275378 5.288255 4.291225 37 H 1.085030 2.133018 3.389812 3.875375 3.404229 38 H 2.147100 1.084645 2.159637 3.410863 3.874926 39 H 3.875348 3.411138 2.158825 1.084778 2.148294 40 H 3.397732 3.874481 3.394958 2.142820 1.084197 41 H 8.248004 9.040915 8.664555 7.391300 6.408437 42 H 11.923660 12.919773 12.746789 11.536711 10.417647 43 H 11.064355 12.223881 12.325718 11.276469 10.013560 44 H 7.094627 8.253625 8.568103 7.792920 6.556668 45 H 5.424650 6.525828 6.826241 6.109037 4.919233 46 H 6.441239 7.428726 7.307614 6.150279 4.919645 47 H 6.780019 7.936590 8.091445 7.126087 5.813686 48 H 7.832234 8.935237 8.935116 7.822116 6.539861 26 27 28 29 30 26 C 0.000000 27 C 1.395964 0.000000 28 C 2.410292 1.386652 0.000000 29 C 2.829568 2.430588 1.386371 0.000000 30 C 2.445975 2.787207 2.382776 1.391392 0.000000 31 C 1.396762 2.380906 2.724096 2.396864 1.385674 32 H 5.629984 5.619268 6.440361 7.202520 7.211595 33 H 3.173034 3.704377 4.118397 4.108052 3.624251 34 H 3.195818 3.611427 4.996406 5.879213 5.635687 35 H 2.766001 4.043723 5.001838 5.059527 4.106504 36 H 7.302337 8.312802 9.601031 10.033367 9.220495 37 H 8.339455 9.143053 10.513676 11.165189 10.525921 38 H 10.055301 10.629395 12.015022 12.850398 12.389649 39 H 8.147124 8.177037 9.458689 10.595946 10.580812 40 H 5.895880 6.120179 7.458009 8.470326 8.315993 41 H 2.147715 1.082753 2.148130 3.405830 3.869867 42 H 3.913545 3.407267 2.149168 1.084167 2.164626 43 H 3.413192 3.871108 3.380638 2.164518 1.084431 44 H 2.745010 3.996074 4.936724 4.994526 4.059043 45 H 3.462994 4.491057 5.717477 6.142388 5.437728 46 H 3.324208 3.653420 4.732155 5.436797 5.220205 47 H 4.007396 4.726352 5.637101 5.957171 5.402806 48 H 2.666409 3.191950 3.926298 4.232386 3.843461 31 32 33 34 35 31 C 0.000000 32 H 6.474688 0.000000 33 H 3.118096 4.163068 0.000000 34 H 4.435004 5.036644 4.987405 0.000000 35 H 2.835133 7.123773 4.777458 3.475570 0.000000 36 H 7.860802 8.757196 8.546033 5.217696 5.207829 37 H 9.148766 8.394960 9.275367 5.631445 6.817355 38 H 11.043960 9.146852 10.908048 7.022529 8.942356 39 H 9.443349 7.423575 9.518556 5.021276 8.084714 40 H 7.128896 6.495547 7.598745 2.755428 5.631030 41 H 3.369612 5.282496 4.265523 3.172158 4.523566 42 H 3.390743 7.984191 4.875145 6.933331 6.066351 43 H 2.136469 7.999865 4.122155 6.556926 4.578846 44 H 2.812373 5.156053 2.675291 3.644581 2.557581 45 H 4.109084 4.602009 3.785967 2.558218 3.022524 46 H 4.247172 7.425414 6.268946 2.646876 3.063002 47 H 4.426429 8.600774 6.840430 3.875533 2.512391 48 H 3.062724 7.887867 5.749334 3.742544 2.475738 36 37 38 39 40 36 H 0.000000 37 H 2.313630 0.000000 38 H 4.712807 2.456778 0.000000 39 H 6.302032 4.960116 4.306724 0.000000 40 H 4.763123 4.301132 4.959109 2.472469 0.000000 41 H 8.208385 8.803536 10.086222 7.327681 5.429019 42 H 11.096116 12.248269 13.921779 11.570589 9.488161 43 H 9.734294 11.175492 13.143291 11.545907 9.237746 44 H 6.031886 7.105275 9.060282 8.308810 6.116290 45 H 4.832492 5.525652 7.343432 6.681188 4.609560 46 H 5.807164 6.877024 8.453881 6.376733 4.040487 47 H 5.372083 6.966053 8.865729 7.544357 5.156567 48 H 6.702978 8.112209 9.924425 8.087061 5.702231 41 42 43 44 45 41 H 0.000000 42 H 4.291427 0.000000 43 H 4.953849 2.522416 0.000000 44 H 4.481285 5.994916 4.537666 0.000000 45 H 4.566685 7.201747 6.089276 1.771900 0.000000 46 H 3.494417 6.390974 6.054821 4.766903 4.409980 47 H 4.895982 6.870276 5.981873 4.906010 4.824314 48 H 3.556953 5.128519 4.539444 4.414399 4.738696 46 47 48 46 H 0.000000 47 H 1.775251 0.000000 48 H 1.774907 1.770900 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293762 0.0722057 0.0655473 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1508837181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.001778 0.000317 -0.000143 Rot= 1.000000 -0.000005 -0.000019 0.000043 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2459 1406. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931728 A.U. after 7 cycles NFock= 7 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 -0.000001825 -0.000005766 0.000011160 2 9 0.000008772 -0.000005911 -0.000000830 3 9 0.000006638 -0.000000769 -0.000006524 4 8 0.000020946 -0.000000015 -0.000030242 5 7 0.000001805 0.000019693 -0.000003730 6 7 0.000001226 0.000006652 0.000026237 7 7 -0.000006802 0.000026895 0.000010603 8 7 -0.000006477 0.000008196 -0.000015492 9 7 -0.000001407 0.000006349 -0.000004629 10 6 -0.000003721 -0.000031967 -0.000022095 11 6 0.000008044 -0.000023927 -0.000006775 12 6 0.000003156 -0.000012538 -0.000004977 13 6 0.000004331 0.000027015 -0.000016473 14 6 -0.000009006 -0.000020672 -0.000005921 15 6 0.000003254 0.000003046 0.000004128 16 6 0.000003476 -0.000000463 0.000007965 17 6 -0.000001741 0.000018559 -0.000014023 18 6 0.000003557 -0.000013525 0.000017284 19 6 -0.000000306 -0.000015709 0.000004447 20 6 0.000001685 0.000003107 -0.000010550 21 6 -0.000003908 -0.000003424 -0.000006409 22 6 0.000003502 -0.000000069 -0.000002436 23 6 -0.000002298 0.000004765 0.000000195 24 6 -0.000002313 0.000001646 -0.000003846 25 6 0.000001001 0.000004724 0.000004701 26 6 -0.000002610 0.000004181 0.000004785 27 6 0.000006023 0.000000354 -0.000003456 28 6 -0.000013309 0.000002577 0.000010186 29 6 0.000005862 0.000001294 -0.000002102 30 6 0.000000334 0.000001065 0.000000127 31 6 -0.000012900 0.000010258 0.000002877 32 1 -0.000000108 0.000000796 -0.000000387 33 1 -0.000001430 0.000000888 0.000000613 34 1 -0.000002455 -0.000024192 0.000048549 35 1 -0.000001452 0.000004232 0.000003547 36 1 -0.000001717 0.000000550 -0.000000116 37 1 0.000000527 -0.000004818 0.000003663 38 1 -0.000001155 -0.000001125 -0.000000375 39 1 -0.000000538 -0.000001120 -0.000001370 40 1 0.000000989 -0.000004330 -0.000000554 41 1 -0.000002128 0.000000158 -0.000001490 42 1 -0.000000871 0.000000575 0.000000937 43 1 0.000000231 0.000001179 -0.000000624 44 1 -0.000000019 0.000002069 0.000001098 45 1 -0.000000029 0.000003355 0.000002980 46 1 -0.000001661 0.000001770 -0.000001337 47 1 -0.000001659 0.000000720 -0.000001079 48 1 -0.000001516 0.000003670 0.000001763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048549 RMS 0.000009739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053776 RMS 0.000005745 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= -8.20D-08 DEPred=-1.05D-07 R= 7.78D-01 Trust test= 7.78D-01 RLast= 4.34D-03 DXMaxT set to 7.47D-02 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00174 0.00303 0.00321 0.00623 0.00813 Eigenvalues --- 0.00948 0.01055 0.01302 0.01560 0.01616 Eigenvalues --- 0.01792 0.01874 0.02054 0.02068 0.02080 Eigenvalues --- 0.02129 0.02137 0.02165 0.02173 0.02174 Eigenvalues --- 0.02175 0.02202 0.02206 0.02209 0.02228 Eigenvalues --- 0.02234 0.02245 0.02254 0.02260 0.02266 Eigenvalues --- 0.02374 0.02472 0.02504 0.03058 0.03774 Eigenvalues --- 0.04373 0.04622 0.04812 0.05198 0.05469 Eigenvalues --- 0.05543 0.05605 0.05940 0.06142 0.06596 Eigenvalues --- 0.06957 0.08301 0.08507 0.09594 0.12688 Eigenvalues --- 0.15264 0.15709 0.15801 0.15990 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16005 Eigenvalues --- 0.16013 0.16034 0.16177 0.16794 0.18216 Eigenvalues --- 0.18958 0.19349 0.20587 0.22027 0.22309 Eigenvalues --- 0.22343 0.22887 0.23206 0.23395 0.23717 Eigenvalues --- 0.23958 0.24561 0.24802 0.24976 0.24997 Eigenvalues --- 0.25028 0.25062 0.25215 0.25806 0.26721 Eigenvalues --- 0.27539 0.28157 0.29142 0.29672 0.30600 Eigenvalues --- 0.31103 0.33206 0.33862 0.34460 0.34494 Eigenvalues --- 0.34538 0.34610 0.34701 0.34794 0.35323 Eigenvalues --- 0.35414 0.35447 0.35463 0.35488 0.35493 Eigenvalues --- 0.35669 0.35824 0.35879 0.35991 0.36297 Eigenvalues --- 0.38979 0.39873 0.40976 0.41624 0.42341 Eigenvalues --- 0.42945 0.43222 0.45373 0.46354 0.46458 Eigenvalues --- 0.46727 0.46774 0.46875 0.47371 0.47601 Eigenvalues --- 0.47739 0.48001 0.49779 0.51140 0.52199 Eigenvalues --- 0.52910 0.53987 0.54867 0.56925 0.59386 Eigenvalues --- 0.62823 0.66496 1.25904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.93098400D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09860 0.06256 -0.12486 -0.06960 0.00027 RFO-DIIS coefs: -0.04532 0.03691 0.02110 0.00378 0.01654 Iteration 1 RMS(Cart)= 0.00037286 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28310 0.00000 0.00005 -0.00000 0.00005 3.28315 R2 3.24039 -0.00001 0.00001 -0.00005 -0.00003 3.24036 R3 2.55973 -0.00001 -0.00001 -0.00001 -0.00002 2.55971 R4 2.54107 0.00001 0.00001 0.00001 0.00003 2.54110 R5 2.65298 0.00003 -0.00000 0.00006 0.00006 2.65304 R6 1.84776 0.00005 -0.00004 0.00012 0.00007 1.84784 R7 2.55201 0.00000 0.00002 0.00001 0.00003 2.55204 R8 2.54317 -0.00001 -0.00002 -0.00001 -0.00003 2.54314 R9 2.73289 -0.00000 0.00000 0.00002 0.00002 2.73291 R10 2.49782 -0.00001 -0.00001 -0.00000 -0.00001 2.49781 R11 2.56658 0.00001 0.00001 0.00001 0.00002 2.56660 R12 2.49872 -0.00000 0.00001 0.00000 0.00001 2.49873 R13 2.46612 -0.00001 -0.00003 -0.00001 -0.00004 2.46608 R14 2.60525 0.00000 0.00001 0.00000 0.00002 2.60527 R15 2.19810 -0.00001 0.00000 -0.00000 -0.00000 2.19810 R16 2.04454 -0.00000 0.00000 -0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93699 -0.00001 -0.00005 0.00003 -0.00001 2.93697 R19 2.06191 0.00000 0.00000 -0.00000 0.00000 2.06191 R20 2.06224 0.00000 0.00000 -0.00000 0.00000 2.06224 R21 2.95948 0.00001 -0.00002 0.00011 0.00009 2.95957 R22 2.88185 0.00000 -0.00007 0.00005 -0.00001 2.88184 R23 2.89974 -0.00001 -0.00001 -0.00002 -0.00003 2.89971 R24 2.84277 -0.00001 -0.00002 0.00000 -0.00002 2.84275 R25 2.06620 0.00000 -0.00000 -0.00001 -0.00001 2.06619 R26 2.06444 -0.00000 -0.00001 -0.00000 -0.00001 2.06443 R27 2.06545 0.00000 0.00001 -0.00000 0.00001 2.06546 R28 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R29 2.59249 0.00000 -0.00001 0.00001 0.00000 2.59250 R30 2.04203 0.00000 -0.00000 0.00001 0.00000 2.04203 R31 2.77690 -0.00001 0.00001 -0.00003 -0.00002 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65165 -0.00000 -0.00002 0.00001 -0.00001 2.65164 R34 2.65054 -0.00000 -0.00000 0.00000 -0.00000 2.65054 R35 2.61766 -0.00000 0.00001 -0.00001 0.00000 2.61766 R36 2.05041 -0.00000 -0.00000 -0.00000 -0.00000 2.05041 R37 2.65103 -0.00000 -0.00002 0.00000 -0.00002 2.65102 R38 2.04968 0.00000 -0.00001 0.00000 -0.00000 2.04968 R39 2.64918 0.00000 -0.00000 0.00001 0.00000 2.64918 R40 2.61953 -0.00000 0.00001 -0.00001 -0.00000 2.61952 R41 2.04993 0.00000 -0.00001 0.00000 -0.00000 2.04993 R42 2.04884 0.00000 -0.00000 -0.00000 -0.00000 2.04883 R43 2.63799 0.00000 0.00000 0.00001 0.00001 2.63800 R44 2.63950 0.00000 -0.00002 0.00003 0.00001 2.63951 R45 2.62039 -0.00000 -0.00002 0.00000 -0.00002 2.62038 R46 2.04611 -0.00000 0.00000 -0.00001 -0.00000 2.04610 R47 2.61986 -0.00000 0.00001 -0.00001 -0.00000 2.61986 R48 2.62935 0.00000 -0.00001 -0.00000 -0.00001 2.62934 R49 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00001 0.00000 0.00002 2.61856 R51 2.04928 0.00000 -0.00000 0.00000 -0.00000 2.04928 A1 1.56430 -0.00000 -0.00002 -0.00000 -0.00002 1.56428 A2 1.85633 0.00001 -0.00003 0.00008 0.00005 1.85638 A3 1.91334 0.00001 0.00000 0.00000 0.00000 1.91335 A4 2.11189 0.00000 -0.00003 0.00003 -0.00000 2.11188 A5 2.25759 -0.00001 0.00002 -0.00003 -0.00000 2.25758 A6 1.78775 -0.00001 -0.00000 -0.00001 -0.00001 1.78774 A7 1.78490 -0.00001 -0.00001 -0.00001 -0.00002 1.78489 A8 1.96070 -0.00000 0.00002 -0.00002 0.00000 1.96071 A9 2.01027 0.00001 0.00000 0.00001 0.00001 2.01028 A10 2.12146 -0.00000 0.00001 0.00000 0.00001 2.12147 A11 2.15143 -0.00001 -0.00001 -0.00001 -0.00003 2.15141 A12 1.92851 0.00000 0.00000 0.00001 0.00001 1.92852 A13 2.14612 -0.00000 -0.00001 -0.00002 -0.00002 2.14610 A14 2.20849 0.00000 0.00000 0.00001 0.00001 2.20850 A15 1.96958 -0.00000 -0.00000 0.00003 0.00003 1.96961 A16 1.89742 -0.00000 -0.00003 -0.00001 -0.00004 1.89738 A17 1.85885 0.00000 -0.00000 -0.00000 -0.00001 1.85885 A18 1.92880 -0.00000 -0.00001 -0.00003 -0.00004 1.92876 A19 1.91183 0.00001 0.00002 0.00004 0.00007 1.91190 A20 1.89481 -0.00000 0.00002 -0.00003 -0.00001 1.89480 A21 1.91743 0.00000 0.00000 0.00001 0.00001 1.91744 A22 1.92584 -0.00000 -0.00005 -0.00002 -0.00007 1.92577 A23 1.87210 0.00001 -0.00001 0.00007 0.00006 1.87216 A24 1.90651 0.00000 0.00000 -0.00001 -0.00001 1.90651 A25 1.91540 -0.00001 0.00003 -0.00004 -0.00001 1.91539 A26 1.92638 0.00000 0.00003 -0.00001 0.00002 1.92641 A27 1.94733 -0.00000 -0.00002 0.00001 -0.00001 1.94732 A28 1.92812 -0.00001 -0.00011 0.00005 -0.00006 1.92807 A29 1.88426 0.00000 0.00006 -0.00003 0.00003 1.88429 A30 1.91061 0.00001 0.00004 0.00004 0.00008 1.91070 A31 1.90192 -0.00000 -0.00000 0.00000 0.00000 1.90193 A32 1.89038 -0.00000 0.00003 -0.00008 -0.00005 1.89034 A33 1.92482 0.00000 0.00003 0.00002 0.00005 1.92487 A34 1.92571 0.00000 -0.00001 0.00001 -0.00000 1.92571 A35 1.93113 -0.00001 -0.00002 -0.00004 -0.00006 1.93107 A36 1.89619 0.00000 -0.00000 0.00002 0.00001 1.89620 A37 1.89601 0.00000 0.00001 0.00001 0.00001 1.89603 A38 1.88907 0.00000 -0.00000 -0.00001 -0.00001 1.88905 A39 1.98191 0.00000 -0.00000 0.00001 0.00001 1.98192 A40 2.14367 0.00001 -0.00005 0.00003 -0.00002 2.14365 A41 2.15729 -0.00001 0.00005 -0.00004 0.00001 2.15730 A42 1.92814 0.00001 0.00002 0.00001 0.00003 1.92818 A43 2.10560 -0.00000 0.00002 -0.00003 -0.00001 2.10559 A44 2.24918 -0.00000 -0.00004 0.00002 -0.00002 2.24916 A45 1.98962 -0.00001 -0.00002 0.00000 -0.00002 1.98960 A46 2.08872 -0.00000 0.00001 -0.00003 -0.00002 2.08870 A47 2.20475 0.00001 0.00001 0.00003 0.00004 2.20479 A48 2.11527 -0.00000 0.00003 -0.00002 0.00001 2.11527 A49 2.09348 0.00000 -0.00001 0.00001 0.00000 2.09348 A50 2.07444 -0.00000 -0.00002 0.00000 -0.00001 2.07443 A51 2.10886 0.00000 0.00001 -0.00000 0.00000 2.10887 A52 2.09861 0.00000 -0.00000 0.00004 0.00003 2.09865 A53 2.07556 -0.00001 -0.00000 -0.00003 -0.00004 2.07552 A54 2.09039 0.00000 0.00001 -0.00000 0.00000 2.09040 A55 2.09914 -0.00000 -0.00000 -0.00001 -0.00001 2.09913 A56 2.09361 0.00000 -0.00001 0.00001 0.00001 2.09362 A57 2.09413 0.00000 0.00001 -0.00001 0.00000 2.09414 A58 2.09552 0.00000 -0.00000 -0.00000 -0.00000 2.09552 A59 2.09353 -0.00000 -0.00001 0.00001 -0.00000 2.09352 A60 2.09017 0.00000 0.00000 -0.00001 -0.00000 2.09016 A61 2.09355 0.00000 -0.00001 0.00001 0.00001 2.09355 A62 2.09946 -0.00000 0.00001 -0.00001 -0.00000 2.09946 A63 2.10893 0.00000 0.00001 0.00000 0.00001 2.10895 A64 2.08299 0.00000 -0.00003 0.00003 -0.00000 2.08298 A65 2.09123 -0.00000 0.00003 -0.00003 -0.00001 2.09122 A66 2.10002 0.00001 0.00002 -0.00001 0.00001 2.10003 A67 2.14145 -0.00001 -0.00003 0.00003 -0.00000 2.14145 A68 2.04165 -0.00000 0.00001 -0.00002 -0.00001 2.04164 A69 2.09507 -0.00000 -0.00001 0.00000 -0.00000 2.09507 A70 2.08682 0.00000 0.00003 -0.00001 0.00002 2.08684 A71 2.10129 0.00000 -0.00002 0.00000 -0.00002 2.10127 A72 2.06971 0.00000 -0.00001 0.00001 -0.00000 2.06970 A73 2.07634 -0.00000 0.00000 -0.00002 -0.00002 2.07633 A74 2.13714 0.00000 0.00001 0.00001 0.00002 2.13715 A75 2.06196 -0.00000 -0.00001 0.00000 -0.00001 2.06195 A76 2.10149 0.00000 0.00001 0.00000 0.00001 2.10150 A77 2.11974 -0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11918 -0.00000 0.00001 -0.00001 -0.00001 2.11917 A80 2.08128 0.00000 -0.00001 0.00002 0.00001 2.08129 A81 2.08313 -0.00001 -0.00001 0.00000 -0.00000 2.08313 A82 2.05222 0.00001 0.00001 -0.00001 0.00000 2.05222 A83 2.14784 -0.00000 -0.00000 0.00001 0.00000 2.14784 A84 3.14133 0.00000 -0.00007 0.00008 0.00001 3.14134 A85 3.14225 -0.00001 -0.00002 -0.00031 -0.00033 3.14192 D1 0.00098 0.00000 -0.00003 0.00003 0.00000 0.00099 D2 3.11671 0.00000 0.00010 -0.00004 0.00006 3.11677 D3 0.00675 -0.00000 0.00005 -0.00011 -0.00005 0.00670 D4 -3.11221 -0.00000 -0.00007 0.00005 -0.00003 -3.11224 D5 1.27975 -0.00000 0.00019 -0.00028 -0.00009 1.27966 D6 -0.82333 -0.00000 0.00022 -0.00026 -0.00004 -0.82338 D7 -2.92240 -0.00000 0.00022 -0.00028 -0.00006 -2.92246 D8 0.00159 -0.00001 0.00002 -0.00014 -0.00012 0.00147 D9 3.11652 -0.00001 -0.00014 -0.00014 -0.00028 3.11625 D10 -0.00228 -0.00000 -0.00006 -0.00006 -0.00013 -0.00240 D11 -3.13267 0.00000 0.00005 0.00008 0.00013 -3.13255 D12 -3.11432 -0.00000 0.00012 -0.00007 0.00005 -3.11427 D13 0.03847 0.00000 0.00023 0.00007 0.00030 0.03877 D14 -1.55618 -0.00000 0.00014 -0.00006 0.00008 -1.55610 D15 2.58077 -0.00000 0.00018 -0.00004 0.00014 2.58091 D16 0.54213 0.00000 0.00017 0.00001 0.00018 0.54231 D17 1.55294 -0.00001 -0.00006 -0.00005 -0.00011 1.55283 D18 -0.59329 -0.00000 -0.00002 -0.00003 -0.00005 -0.59334 D19 -2.63193 -0.00000 -0.00003 0.00002 -0.00001 -2.63195 D20 -0.00044 0.00001 0.00002 0.00031 0.00033 -0.00011 D21 3.13375 -0.00000 -0.00003 -0.00004 -0.00007 3.13368 D22 -0.00086 -0.00002 -0.00006 -0.00034 -0.00041 -0.00127 D23 -3.13491 -0.00000 -0.00001 0.00001 0.00000 -3.13491 D24 0.00184 0.00001 0.00007 0.00023 0.00030 0.00215 D25 3.13174 0.00000 -0.00005 0.00009 0.00004 3.13178 D26 -0.00849 0.00000 -0.00001 0.00006 0.00005 -0.00844 D27 -3.12399 -0.00000 -0.00014 0.00013 -0.00001 -3.12399 D28 0.01402 -0.00000 0.00005 -0.00014 -0.00010 0.01392 D29 3.14152 -0.00000 0.00004 -0.00008 -0.00004 3.14148 D30 0.92756 0.00001 0.00020 0.00001 0.00021 0.92776 D31 3.04229 0.00000 0.00014 -0.00001 0.00012 3.04242 D32 -1.12675 -0.00000 0.00019 -0.00005 0.00014 -1.12662 D33 3.05622 0.00000 0.00015 -0.00001 0.00015 3.05636 D34 -1.11223 -0.00000 0.00009 -0.00003 0.00006 -1.11217 D35 1.00191 -0.00000 0.00015 -0.00007 0.00008 1.00198 D36 -1.14009 0.00000 0.00019 -0.00003 0.00015 -1.13994 D37 0.97465 0.00000 0.00013 -0.00006 0.00007 0.97471 D38 3.08878 -0.00000 0.00018 -0.00010 0.00008 3.08887 D39 -1.05736 -0.00000 0.00007 -0.00005 0.00002 -1.05734 D40 1.07229 0.00000 0.00004 0.00004 0.00008 1.07237 D41 3.13642 -0.00000 0.00005 -0.00005 0.00000 3.13642 D42 3.11622 -0.00000 0.00010 -0.00005 0.00005 3.11627 D43 -1.03732 -0.00000 0.00006 0.00005 0.00011 -1.03721 D44 1.02681 -0.00000 0.00008 -0.00004 0.00004 1.02684 D45 1.00877 0.00000 0.00004 0.00002 0.00006 1.00883 D46 3.13842 0.00001 0.00001 0.00011 0.00012 3.13854 D47 -1.08064 0.00000 0.00002 0.00002 0.00004 -1.08060 D48 -0.01102 -0.00000 -0.00002 -0.00006 -0.00008 -0.01110 D49 -3.13947 -0.00000 0.00001 -0.00007 -0.00005 -3.13952 D50 2.07132 0.00000 -0.00001 -0.00003 -0.00004 2.07128 D51 -1.05713 0.00000 0.00003 -0.00004 -0.00001 -1.05714 D52 -2.10974 -0.00000 0.00003 -0.00008 -0.00004 -2.10978 D53 1.04500 -0.00000 0.00007 -0.00008 -0.00002 1.04498 D54 1.00821 -0.00000 0.00009 -0.00007 0.00002 1.00823 D55 3.10312 -0.00000 0.00010 -0.00003 0.00007 3.10319 D56 -1.08998 -0.00000 0.00007 -0.00006 0.00001 -1.08996 D57 -1.13150 0.00000 0.00021 -0.00016 0.00004 -1.13146 D58 0.96341 0.00000 0.00021 -0.00013 0.00009 0.96349 D59 3.05350 0.00000 0.00019 -0.00016 0.00003 3.05353 D60 3.08716 -0.00000 0.00014 -0.00009 0.00005 3.08721 D61 -1.10112 0.00000 0.00015 -0.00005 0.00009 -1.10102 D62 0.98897 -0.00000 0.00012 -0.00008 0.00004 0.98901 D63 2.36271 0.00000 -0.00037 0.00012 -0.00025 2.36246 D64 -0.80735 0.00000 -0.00023 0.00004 -0.00019 -0.80754 D65 -1.76936 -0.00000 -0.00044 0.00019 -0.00025 -1.76961 D66 1.34377 0.00000 -0.00030 0.00011 -0.00018 1.34358 D67 0.30234 0.00000 -0.00040 0.00018 -0.00022 0.30211 D68 -2.86772 0.00000 -0.00026 0.00010 -0.00016 -2.86788 D69 -0.01300 0.00000 -0.00007 0.00016 0.00010 -0.01291 D70 -3.13940 0.00000 -0.00006 0.00010 0.00004 -3.13936 D71 3.10358 0.00000 0.00007 -0.00001 0.00007 3.10365 D72 -0.02281 -0.00000 0.00008 -0.00007 0.00001 -0.02280 D73 2.86690 0.00001 0.00029 0.00046 0.00075 2.86765 D74 -0.27583 0.00001 0.00030 0.00044 0.00074 -0.27509 D75 -0.29067 0.00001 0.00028 0.00053 0.00081 -0.28986 D76 2.84978 0.00001 0.00030 0.00051 0.00081 2.85058 D77 3.13024 0.00000 0.00002 0.00004 0.00006 3.13030 D78 -0.03013 0.00000 0.00001 0.00009 0.00011 -0.03002 D79 -0.01022 0.00000 0.00000 0.00006 0.00007 -0.01015 D80 3.11260 0.00000 -0.00000 0.00011 0.00011 3.11271 D81 -3.13340 -0.00000 -0.00001 -0.00005 -0.00006 -3.13346 D82 -0.00043 -0.00000 0.00002 -0.00009 -0.00007 -0.00050 D83 0.00707 -0.00000 0.00001 -0.00007 -0.00006 0.00701 D84 3.14004 -0.00000 0.00003 -0.00011 -0.00008 3.13997 D85 0.00638 -0.00000 -0.00001 -0.00002 -0.00003 0.00635 D86 3.13847 0.00000 -0.00001 0.00002 0.00000 3.13848 D87 -3.11669 -0.00000 -0.00001 -0.00006 -0.00007 -3.11676 D88 0.01541 -0.00000 -0.00001 -0.00003 -0.00004 0.01537 D89 3.13882 0.00000 0.00000 0.00000 0.00000 3.13883 D90 0.00073 -0.00000 0.00001 -0.00003 -0.00002 0.00071 D91 0.00670 -0.00000 0.00000 -0.00003 -0.00003 0.00667 D92 -3.13140 -0.00000 0.00001 -0.00006 -0.00005 -3.13144 D93 3.14126 -0.00000 0.00001 -0.00001 0.00000 3.14126 D94 0.00341 0.00000 -0.00001 0.00002 0.00001 0.00342 D95 -0.00383 0.00000 0.00000 0.00002 0.00002 -0.00381 D96 3.14150 0.00000 -0.00001 0.00005 0.00003 3.14153 D97 -0.00014 0.00000 -0.00001 0.00003 0.00002 -0.00012 D98 -3.13307 0.00000 -0.00003 0.00007 0.00003 -3.13304 D99 3.13771 0.00000 0.00001 0.00000 0.00001 3.13771 D100 0.00478 0.00000 -0.00002 0.00004 0.00002 0.00480 D101 -3.12892 0.00000 -0.00000 0.00004 0.00004 -3.12888 D102 0.01306 0.00000 0.00000 0.00006 0.00007 0.01313 D103 0.00027 0.00000 -0.00003 0.00005 0.00001 0.00028 D104 -3.14094 0.00000 -0.00003 0.00007 0.00004 -3.14090 D105 -0.00993 -0.00000 -0.00004 0.00003 -0.00001 -0.00994 D106 3.12937 -0.00000 0.00003 -0.00007 -0.00004 3.12934 D107 -3.13879 -0.00000 -0.00001 0.00002 0.00002 -3.13878 D108 0.00051 -0.00000 0.00006 -0.00007 -0.00001 0.00050 D109 3.14082 -0.00000 -0.00000 -0.00001 -0.00002 3.14081 D110 -0.00087 0.00000 -0.00002 0.00002 0.00000 -0.00087 D111 -0.00116 -0.00000 -0.00001 -0.00004 -0.00004 -0.00120 D112 3.14033 -0.00000 -0.00002 -0.00000 -0.00003 3.14031 D113 -3.14101 -0.00000 0.00003 -0.00003 -0.00000 -3.14102 D114 0.00046 0.00000 -0.00000 0.00003 0.00003 0.00049 D115 0.00068 -0.00000 0.00005 -0.00007 -0.00002 0.00066 D116 -3.14103 0.00000 0.00002 -0.00001 0.00001 -3.14102 D117 0.00009 0.00000 -0.00002 0.00004 0.00003 0.00012 D118 -3.14085 0.00000 -0.00002 0.00004 0.00001 -3.14083 D119 -3.14138 -0.00000 0.00001 -0.00002 -0.00001 -3.14139 D120 0.00086 0.00000 0.00001 -0.00002 -0.00002 0.00084 D121 3.13864 0.00000 0.00003 -0.00007 -0.00004 3.13861 D122 -0.00070 -0.00000 -0.00004 0.00003 -0.00001 -0.00070 D123 -0.00359 0.00000 0.00004 -0.00006 -0.00002 -0.00361 D124 3.14026 -0.00000 -0.00003 0.00003 0.00000 3.14026 Item Value Threshold Converged? Maximum Force 0.000054 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002169 0.000006 NO RMS Displacement 0.000373 0.000004 NO Predicted change in Energy=-3.433897D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965331 7.978753 6.698367 2 9 0 -1.994802 10.816540 2.790069 3 9 0 2.390094 9.347710 -0.042665 4 8 0 1.083986 8.428744 4.479048 5 7 0 1.110918 11.213663 5.091473 6 7 0 2.123713 10.940329 5.941962 7 7 0 2.683375 12.648509 4.567793 8 7 0 -0.488918 7.380043 6.492074 9 7 0 3.765780 4.200194 11.973194 10 6 0 3.039291 11.825463 5.587887 11 6 0 1.462198 12.229699 4.281923 12 6 0 -0.110033 10.438895 5.113634 13 6 0 -0.053326 9.196332 4.181813 14 6 0 -1.352204 8.343805 4.379047 15 6 0 -1.368551 7.118552 3.455440 16 6 0 -1.474813 7.895132 5.809654 17 6 0 -2.183497 7.277413 8.053776 18 6 0 -0.863766 7.030535 7.771918 19 6 0 2.980936 4.682268 11.262828 20 6 0 0.123891 6.434151 8.681960 21 6 0 -0.109606 6.365338 10.063873 22 6 0 0.820873 5.789509 10.913241 23 6 0 2.016322 5.274264 10.390329 24 6 0 2.265221 5.344495 9.012506 25 6 0 1.324956 5.919723 8.171947 26 6 0 0.071047 9.646355 2.730040 27 6 0 1.187646 9.286027 1.973665 28 6 0 1.301892 9.711094 0.658733 29 6 0 0.337475 10.494488 0.043740 30 6 0 -0.781125 10.861109 0.785549 31 6 0 -0.893209 10.436196 2.099704 32 1 0 3.995955 11.882172 6.090025 33 1 0 0.806057 12.629837 3.521625 34 1 0 0.900513 7.982364 5.329483 35 1 0 -2.210947 8.978189 4.143246 36 1 0 -2.733668 7.069539 8.960301 37 1 0 -1.018987 6.780411 10.485804 38 1 0 0.632374 5.743720 11.980398 39 1 0 3.189629 4.946133 8.608136 40 1 0 1.512915 5.967382 7.105232 41 1 0 1.960771 8.673754 2.420601 42 1 0 0.460376 10.807831 -0.986856 43 1 0 -1.568065 11.472093 0.357280 44 1 0 -0.941620 11.088033 4.835039 45 1 0 -0.252908 10.114895 6.145875 46 1 0 -0.488368 6.496932 3.635205 47 1 0 -2.263500 6.517941 3.637018 48 1 0 -1.370322 7.426458 2.407019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926434 0.000000 3 F 8.717576 5.423021 0.000000 4 O 4.639487 4.246546 4.795446 0.000000 5 N 5.446334 3.885829 5.610477 2.851590 0.000000 6 N 5.936451 5.187670 6.198642 3.086942 1.350480 7 N 7.632421 5.329330 5.677817 4.513572 2.192178 8 N 2.556097 5.270867 7.406973 2.761535 4.383811 9 N 9.349287 12.700005 13.144212 9.013040 10.178169 10 C 7.217051 5.847034 6.185776 4.073137 2.083110 11 C 6.596419 4.021628 5.279102 3.824808 1.345770 12 C 4.088570 3.015613 5.833416 2.422620 1.446195 13 C 4.036745 2.886408 4.882564 1.403930 2.500515 14 C 2.848629 3.008687 5.879129 2.439721 3.848455 15 C 3.715672 3.809202 5.597616 2.962991 5.059082 16 C 1.737368 4.233545 7.162202 2.933038 4.267838 17 C 1.714723 6.345678 9.526607 4.978021 5.926422 18 C 2.543266 6.358608 8.776367 4.073294 5.346282 19 C 8.188969 11.583389 12.244576 7.978357 9.178329 20 C 3.982929 7.642550 9.473310 4.750227 6.058841 21 C 4.699458 8.733578 10.829827 6.072280 7.051290 22 C 6.073985 9.959166 11.625624 6.959428 7.962321 23 C 6.764740 10.225942 11.206250 6.764854 8.010873 24 C 6.297081 9.317177 9.901387 5.608935 7.152206 25 C 4.981727 7.997763 8.964679 4.471103 6.128697 26 C 5.267648 2.375009 3.626991 2.359587 3.018966 27 C 6.424873 3.624495 2.348462 2.650023 3.666388 28 C 7.595220 4.078332 1.344690 4.035679 4.684375 29 C 7.843565 3.617397 2.352830 4.949397 5.157037 30 C 6.931100 2.343736 3.610118 4.799684 4.716471 31 C 5.610741 1.354538 4.068738 3.687877 3.683974 32 H 8.004140 6.922026 6.827311 4.795933 3.125291 33 H 6.778469 3.415850 5.097617 4.317764 2.136098 34 H 4.101049 4.781634 5.739600 0.977834 3.246878 35 H 2.845454 2.292889 6.231210 3.357266 4.114762 36 H 2.448813 7.256563 10.606432 6.041817 6.849996 37 H 4.423682 8.744535 11.360525 6.574240 7.299934 38 H 6.770428 10.821168 12.674082 7.980198 8.809459 39 H 7.122326 9.756531 9.739071 5.797558 7.481303 40 H 4.926037 7.378281 7.955406 3.624793 5.633852 41 H 6.561158 4.513823 2.589636 2.250774 3.782453 42 H 8.877037 4.504790 2.597549 5.993750 6.126499 43 H 7.373274 2.555449 4.509987 5.769256 5.445762 44 H 4.151507 2.316204 6.158007 3.361789 2.072307 45 H 3.496511 3.845508 6.772892 2.721893 2.044279 46 H 4.208812 4.652161 5.471673 2.629879 5.189025 47 H 3.463870 4.389472 6.572944 3.945357 5.962545 48 H 4.611371 3.468337 4.881895 3.364745 5.263627 6 7 8 9 10 6 N 0.000000 7 N 2.262619 0.000000 8 N 4.450179 6.443837 0.000000 9 N 9.192473 11.286523 7.632599 0.000000 10 C 1.321785 1.358187 5.746962 9.972195 0.000000 11 C 2.203589 1.322270 5.675454 11.354959 2.087144 12 C 2.434581 3.603257 3.376422 10.049720 3.473576 13 C 3.298356 4.422222 2.970850 10.012621 4.295772 14 C 4.611577 5.903558 2.477698 10.051584 5.733103 15 C 5.743229 6.945204 3.172267 10.364859 6.792011 16 C 4.715943 6.436408 1.304991 8.894133 5.989476 17 C 6.035625 8.042835 2.306739 7.760477 7.351387 18 C 5.249787 7.376331 1.378647 6.862525 6.557072 19 C 8.258921 10.410237 6.486754 1.163183 9.123246 20 C 5.640258 7.880075 2.462894 5.393157 6.865792 21 C 6.550450 8.802606 3.732459 4.832388 7.730651 22 C 7.276122 9.527828 4.877711 3.510256 8.349463 23 C 7.204429 9.419468 5.089884 2.592237 8.187071 24 C 6.384483 8.560313 4.252213 3.510951 7.370900 25 C 5.551335 7.753179 2.871349 4.833620 6.670388 26 C 4.025450 4.383437 4.427486 11.346701 4.661145 27 C 4.400036 4.502554 5.182631 11.510997 4.789564 28 C 5.486248 5.081107 6.532125 12.824110 5.637878 29 C 6.178871 5.532640 7.208586 13.917014 6.309426 30 C 5.918864 5.431659 6.690862 13.791502 6.211924 31 C 4.911101 4.876243 5.366231 12.572975 5.437098 32 H 2.101019 2.151123 6.367487 9.678711 1.081926 33 H 3.232443 2.149219 6.169349 12.298288 3.147029 34 H 3.258973 5.052888 1.909169 8.164157 4.405742 35 H 5.086713 6.132363 3.322115 10.947994 6.144831 36 H 6.905616 8.931035 3.350740 7.717090 8.204819 37 H 6.915778 9.119480 4.073133 5.635942 8.118607 38 H 8.105032 10.335832 5.835798 3.492958 9.145767 39 H 6.646431 8.712478 4.892172 3.494566 7.514632 40 H 5.143585 7.241963 2.525650 5.647602 6.240936 41 H 4.190930 4.575070 4.924587 10.701534 4.596540 42 H 7.126904 6.259708 8.281623 14.918092 7.135378 43 H 6.715704 6.098124 7.452861 14.705777 6.979387 44 H 3.262417 3.955641 4.086550 10.979763 4.118038 45 H 2.524133 4.187040 2.766761 9.224488 3.751795 46 H 5.646934 6.983664 2.990249 9.638197 6.682109 47 H 6.642132 7.932324 3.470404 10.545900 7.752114 48 H 6.086985 6.954942 4.179318 11.326960 6.993844 11 12 13 14 15 11 C 0.000000 12 C 2.524011 0.000000 13 C 3.392367 1.554178 0.000000 14 C 4.799006 2.544014 1.566137 0.000000 15 C 5.900850 3.918948 2.564099 1.534458 0.000000 16 C 5.454215 2.969478 2.522620 1.504320 2.481268 17 C 7.214090 4.789432 4.817881 3.915594 4.672694 18 C 6.679931 4.387654 4.270403 3.670807 4.346785 19 C 10.392464 8.972482 8.928847 8.920169 9.263306 20 C 7.398632 5.368952 5.283216 4.933629 5.478348 21 C 8.384046 6.410829 6.528118 6.146188 6.769317 22 C 9.266160 7.491249 7.594919 7.344548 7.885349 23 C 9.273497 7.683639 7.629661 7.543512 7.934195 24 C 8.392216 6.840756 6.599084 6.599286 6.872595 25 C 7.413967 5.642285 5.343875 5.237314 5.562159 26 C 3.319233 2.518418 1.525004 2.538012 2.998073 27 C 3.750818 3.587824 2.534556 3.622773 3.664389 28 C 4.415493 4.729626 3.809683 4.770161 4.655546 29 C 4.715734 5.089909 4.354490 5.125947 5.093836 30 C 4.373804 4.400107 3.851724 4.424497 4.634665 31 C 3.677863 3.114024 2.564730 3.127967 3.615346 32 H 3.132081 4.460439 5.220315 6.637039 7.642711 33 H 1.081058 2.859011 3.600465 4.874765 5.925164 34 H 4.410524 2.665021 1.923714 2.471579 3.067061 35 H 4.907498 2.736632 2.168963 1.093382 2.154288 36 H 8.131406 5.747423 5.877196 4.951777 5.671811 37 H 8.622016 6.562844 6.819786 6.312506 7.047167 38 H 10.100645 8.351543 8.556204 8.275236 8.863902 39 H 8.645835 7.298612 6.940698 7.075141 7.214339 40 H 6.869516 5.157019 4.628780 4.613933 4.790514 41 H 4.044482 3.828365 2.726086 3.862665 3.817582 42 H 5.548458 6.138196 5.438378 6.176550 6.057206 43 H 5.015903 5.080971 4.701125 5.099744 5.347123 44 H 2.718029 1.091116 2.189590 2.811991 4.224019 45 H 3.299742 1.091289 2.177414 2.732562 4.178656 46 H 6.089956 4.227051 2.788333 2.170358 1.092451 47 H 6.849883 4.710806 3.515031 2.171369 1.092994 48 H 5.882989 4.241329 2.831399 2.175028 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.433083 0.000000 18 C 2.229660 1.371890 0.000000 19 C 7.740368 6.610913 5.699347 0.000000 20 C 3.597285 2.535694 1.469461 4.229975 0.000000 21 C 4.722545 3.028761 2.502859 3.717751 1.403189 22 C 5.979165 4.406431 3.774396 2.452360 2.424863 23 C 6.327681 5.206781 4.270301 1.429054 2.800921 24 C 5.545436 4.944333 3.764618 2.452497 2.425264 25 C 4.161895 3.763845 2.486852 3.718483 1.402607 26 C 3.865294 6.247962 5.756469 10.291652 6.763609 27 C 4.872175 7.236497 6.550975 10.521361 7.366546 28 C 6.126973 8.529795 7.903978 11.855594 8.746325 29 C 6.579271 8.992528 8.553753 12.908824 9.547293 30 C 5.875360 8.224150 7.968028 12.732029 9.097819 31 C 4.534203 6.862487 6.616147 11.492586 7.770260 32 H 6.775278 7.952719 7.069939 8.923383 7.168817 33 H 5.731918 7.624059 7.225337 11.305759 8.092029 34 H 2.424942 4.174906 3.159770 7.100942 3.773487 35 H 2.119392 4.264462 4.333072 9.803011 5.702939 36 H 3.491833 1.080596 2.215921 6.607374 2.940549 37 H 4.828743 2.741871 2.729805 4.583160 2.163312 38 H 6.866358 5.069487 4.648185 2.675319 3.408070 39 H 6.187496 5.883253 4.634006 2.675924 3.408578 40 H 3.784344 4.034772 2.687635 4.592626 2.152518 41 H 4.888269 7.131437 6.270150 9.754880 6.898882 42 H 7.643384 10.059172 9.630028 13.925893 10.617358 43 H 6.521636 8.786931 8.671813 13.628138 9.876430 44 H 3.380649 5.140364 5.009452 9.886190 6.131291 45 H 2.556060 3.926648 3.539836 8.133535 4.485708 46 H 2.766996 4.796497 4.187846 8.573781 5.084146 47 H 2.690544 4.482293 4.395385 9.435401 5.581944 48 H 3.436349 5.706955 5.403285 10.241551 6.526272 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411760 1.402859 0.000000 24 C 2.790572 2.428368 1.401884 0.000000 25 C 2.415766 2.790295 2.411602 1.386191 0.000000 26 C 8.036344 9.077571 9.032127 7.924001 6.713749 27 C 8.698549 9.606049 9.360619 8.138927 7.054754 28 C 10.081818 10.989319 10.719134 9.475268 8.415664 29 C 10.846789 11.853968 11.709875 10.520333 9.379304 30 C 10.331998 11.439303 11.458200 10.363208 9.133003 31 C 8.978524 10.109807 10.190455 9.148110 7.886122 32 H 7.942452 8.394349 8.128715 7.367330 6.857071 33 H 9.104032 10.071063 10.136484 9.238785 8.180488 34 H 5.103876 5.999442 5.847306 4.731325 3.537547 35 H 6.804149 8.074183 8.403267 7.546489 6.171487 36 H 2.932485 4.252906 5.275452 5.288420 4.291387 37 H 1.085028 2.132996 3.389793 3.875369 3.404231 38 H 2.147093 1.084643 2.159634 3.410858 3.874912 39 H 3.875341 3.411129 2.158827 1.084776 2.148289 40 H 3.397720 3.874467 3.394951 2.142813 1.084197 41 H 8.248324 9.041193 8.664652 7.391202 6.408349 42 H 11.923893 12.919977 12.746830 11.536583 10.417522 43 H 11.064538 12.224038 12.325705 11.276280 10.013362 44 H 7.094842 8.253803 8.567997 7.792515 6.556199 45 H 5.424981 6.526082 6.826163 6.108622 4.918748 46 H 6.441160 7.428618 7.307536 6.150262 4.919689 47 H 6.779898 7.936460 8.091404 7.126160 5.813817 48 H 7.832163 8.935141 8.935017 7.822032 6.539814 26 27 28 29 30 26 C 0.000000 27 C 1.395970 0.000000 28 C 2.410286 1.386643 0.000000 29 C 2.829579 2.430592 1.386370 0.000000 30 C 2.445990 2.787215 2.382767 1.391388 0.000000 31 C 1.396768 2.380910 2.724085 2.396867 1.385683 32 H 5.629678 5.618807 6.439758 7.201923 7.211139 33 H 3.173013 3.704438 4.118381 4.107915 3.624038 34 H 3.195933 3.611579 4.996551 5.879359 5.635816 35 H 2.766061 4.043795 5.001901 5.059602 4.106569 36 H 7.302231 8.312798 9.601020 10.033308 9.220358 37 H 8.339886 9.143515 10.514119 11.165620 10.526330 38 H 10.055584 10.629721 12.015340 12.850702 12.389926 39 H 8.146757 8.176724 9.458404 10.595655 10.580486 40 H 5.895433 6.119819 7.457697 8.470007 8.315622 41 H 2.147734 1.082752 2.148109 3.405823 3.869872 42 H 3.913555 3.407271 2.149173 1.084166 2.164621 43 H 3.413209 3.871115 3.380628 2.164510 1.084431 44 H 2.744987 3.996056 4.936683 4.994490 4.059017 45 H 3.463006 4.491053 5.717445 6.142369 5.437733 46 H 3.324325 3.653599 4.732362 5.437011 5.220372 47 H 4.007455 4.726462 5.637235 5.957318 5.402908 48 H 2.666427 3.192020 3.926422 4.232549 3.843586 31 32 33 34 35 31 C 0.000000 32 H 6.474367 0.000000 33 H 3.117920 4.163068 0.000000 34 H 4.435110 5.036734 4.987613 0.000000 35 H 2.835186 7.123811 4.777369 3.475630 0.000000 36 H 7.860627 8.757154 8.545512 5.217601 5.207706 37 H 9.149167 8.396456 9.276118 5.631768 6.817554 38 H 11.044221 9.148265 10.908694 7.022683 8.942438 39 H 9.442989 7.422916 9.518053 5.020788 8.084487 40 H 7.128466 6.494680 7.598039 2.754718 5.630760 41 H 3.369626 5.282101 4.265702 3.172344 4.523651 42 H 3.390746 7.983531 4.874997 6.933479 6.066424 43 H 2.136483 7.999428 4.121881 6.557049 4.578908 44 H 2.812347 5.156093 2.675181 3.644600 2.557578 45 H 4.109102 4.602088 3.785899 2.558234 3.022671 46 H 4.247288 7.425368 6.269048 2.646899 3.063008 47 H 4.426482 8.600755 6.840377 3.875558 2.512339 48 H 3.062777 7.887639 5.749272 3.742528 2.475682 36 37 38 39 40 36 H 0.000000 37 H 2.313198 0.000000 38 H 4.712644 2.456731 0.000000 39 H 6.302247 4.960107 4.306722 0.000000 40 H 4.763350 4.301141 4.959095 2.472456 0.000000 41 H 8.208468 8.804045 10.086598 7.327403 5.428701 42 H 11.096066 12.248696 13.922085 11.570315 9.487869 43 H 9.734120 11.175884 13.143556 11.545581 9.237377 44 H 6.031377 7.105824 9.060644 8.308214 6.115520 45 H 4.832117 5.526359 7.343878 6.680560 4.608726 46 H 5.807401 6.876964 8.453734 6.376729 4.040624 47 H 5.372398 6.965887 8.865522 7.544482 5.156834 48 H 6.703104 8.112187 9.924312 8.086965 5.702206 41 42 43 44 45 41 H 0.000000 42 H 4.291414 0.000000 43 H 4.953855 2.522403 0.000000 44 H 4.481309 5.994878 4.537650 0.000000 45 H 4.566720 7.201721 6.089291 1.771895 0.000000 46 H 3.494581 6.391198 6.054979 4.766890 4.410052 47 H 4.896086 6.870433 5.981967 4.905951 4.824408 48 H 3.556981 5.128696 4.539571 4.414317 4.738707 46 47 48 46 H 0.000000 47 H 1.775257 0.000000 48 H 1.774909 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): 0.2293853 0.0722056 0.0655469 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1599009611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000491 -0.000013 0.000139 Rot= 1.000000 0.000004 -0.000006 0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3127 1642. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2797 368. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931731 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007522 -0.000003545 0.000003155 2 9 0.000001583 -0.000004277 0.000002396 3 9 -0.000001389 0.000000708 -0.000000704 4 8 0.000009935 0.000003179 -0.000020447 5 7 0.000003858 -0.000001837 0.000005804 6 7 0.000006927 -0.000018098 -0.000003629 7 7 0.000007479 -0.000014677 -0.000019384 8 7 -0.000000680 -0.000003690 -0.000002751 9 7 -0.000006813 -0.000004753 -0.000005754 10 6 -0.000021005 0.000017430 0.000012385 11 6 -0.000000221 0.000008670 0.000007767 12 6 0.000003510 0.000003261 -0.000004670 13 6 0.000003591 -0.000000474 0.000005750 14 6 0.000006474 -0.000002130 -0.000002014 15 6 -0.000005294 0.000002760 0.000002614 16 6 -0.000016280 0.000002395 -0.000000247 17 6 -0.000000577 0.000006753 -0.000004830 18 6 0.000002638 -0.000004587 0.000010467 19 6 0.000008962 0.000006094 0.000005993 20 6 0.000001421 0.000002115 -0.000008105 21 6 0.000000432 -0.000004285 0.000001618 22 6 -0.000004866 0.000002128 -0.000003547 23 6 0.000000629 -0.000007645 -0.000002179 24 6 -0.000005373 0.000000319 -0.000002011 25 6 0.000002330 0.000003746 0.000001539 26 6 0.000002021 0.000000455 -0.000000109 27 6 0.000001515 -0.000002087 0.000001933 28 6 -0.000001390 0.000002923 -0.000002914 29 6 0.000004356 -0.000001390 -0.000001505 30 6 -0.000000070 -0.000000379 0.000006574 31 6 -0.000004588 0.000008657 -0.000001697 32 1 0.000000137 -0.000001855 -0.000000637 33 1 0.000002180 0.000000857 -0.000000454 34 1 -0.000005720 -0.000003245 0.000014794 35 1 -0.000001857 0.000007937 -0.000001592 36 1 -0.000002409 0.000001225 -0.000001056 37 1 0.000000898 -0.000002804 0.000002297 38 1 -0.000000580 -0.000001750 0.000000738 39 1 0.000000845 -0.000001727 -0.000001605 40 1 0.000001749 -0.000003350 0.000000786 41 1 -0.000001766 0.000000724 0.000002083 42 1 0.000000183 0.000000712 0.000000847 43 1 -0.000000334 0.000001296 0.000000767 44 1 -0.000001875 0.000001390 0.000002624 45 1 0.000000344 -0.000000972 0.000000577 46 1 0.000001075 0.000002088 0.000000712 47 1 0.000000873 0.000001053 -0.000000752 48 1 -0.000000380 0.000000682 -0.000001628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021005 RMS 0.000005635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015469 RMS 0.000003229 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= -2.91D-08 DEPred=-3.43D-08 R= 8.48D-01 Trust test= 8.48D-01 RLast= 1.98D-03 DXMaxT set to 7.47D-02 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00164 0.00311 0.00332 0.00526 0.00767 Eigenvalues --- 0.00867 0.00946 0.01302 0.01577 0.01617 Eigenvalues --- 0.01792 0.01873 0.02039 0.02067 0.02080 Eigenvalues --- 0.02128 0.02137 0.02164 0.02173 0.02174 Eigenvalues --- 0.02182 0.02201 0.02207 0.02209 0.02228 Eigenvalues --- 0.02235 0.02252 0.02260 0.02267 0.02283 Eigenvalues --- 0.02468 0.02477 0.02506 0.03077 0.04249 Eigenvalues --- 0.04590 0.04828 0.05166 0.05405 0.05547 Eigenvalues --- 0.05594 0.05934 0.06000 0.06465 0.06894 Eigenvalues --- 0.07100 0.08359 0.08508 0.09617 0.12705 Eigenvalues --- 0.15576 0.15700 0.15843 0.15985 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16017 0.16032 0.16340 0.16893 0.18254 Eigenvalues --- 0.18962 0.19341 0.20912 0.22034 0.22324 Eigenvalues --- 0.22462 0.22894 0.23320 0.23423 0.23809 Eigenvalues --- 0.23959 0.24494 0.24689 0.24962 0.24986 Eigenvalues --- 0.25036 0.25170 0.25265 0.25815 0.26830 Eigenvalues --- 0.27468 0.28103 0.29154 0.29806 0.30590 Eigenvalues --- 0.31085 0.33036 0.33785 0.34459 0.34524 Eigenvalues --- 0.34533 0.34594 0.34725 0.34820 0.35322 Eigenvalues --- 0.35414 0.35448 0.35479 0.35491 0.35514 Eigenvalues --- 0.35673 0.35823 0.35887 0.35995 0.36297 Eigenvalues --- 0.39512 0.39828 0.40966 0.41625 0.42349 Eigenvalues --- 0.42916 0.43528 0.45361 0.46307 0.46436 Eigenvalues --- 0.46623 0.46760 0.46882 0.47372 0.47633 Eigenvalues --- 0.47841 0.48056 0.49887 0.51173 0.52097 Eigenvalues --- 0.52360 0.53863 0.54294 0.56695 0.59578 Eigenvalues --- 0.62981 0.66987 1.25930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.30849220D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.52068 -0.36618 -0.13451 -0.10113 0.08114 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039546 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28315 -0.00001 0.00003 -0.00000 0.00002 3.28317 R2 3.24036 -0.00000 -0.00002 -0.00000 -0.00002 3.24034 R3 2.55971 -0.00000 -0.00002 0.00001 -0.00002 2.55969 R4 2.54110 -0.00000 0.00003 -0.00001 0.00002 2.54111 R5 2.65304 0.00000 0.00005 -0.00002 0.00002 2.65307 R6 1.84784 0.00002 0.00007 -0.00003 0.00004 1.84788 R7 2.55204 -0.00000 0.00004 -0.00002 0.00001 2.55205 R8 2.54314 0.00000 -0.00004 0.00003 -0.00002 2.54312 R9 2.73291 -0.00001 0.00002 -0.00003 -0.00001 2.73290 R10 2.49781 -0.00000 -0.00001 -0.00000 -0.00001 2.49780 R11 2.56660 0.00000 0.00000 0.00000 0.00001 2.56661 R12 2.49873 -0.00001 0.00003 -0.00003 -0.00000 2.49873 R13 2.46608 0.00000 -0.00003 0.00001 -0.00002 2.46605 R14 2.60527 0.00000 0.00001 0.00001 0.00002 2.60528 R15 2.19810 -0.00001 -0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00001 -0.00001 -0.00000 2.04454 R17 2.04290 0.00000 0.00001 -0.00000 0.00000 2.04291 R18 2.93697 -0.00001 -0.00003 -0.00001 -0.00003 2.93694 R19 2.06191 0.00000 0.00001 0.00000 0.00001 2.06192 R20 2.06224 0.00000 0.00001 -0.00000 0.00000 2.06224 R21 2.95957 -0.00000 0.00004 -0.00002 0.00001 2.95958 R22 2.88184 -0.00000 -0.00003 -0.00001 -0.00004 2.88180 R23 2.89971 -0.00000 -0.00002 -0.00001 -0.00003 2.89968 R24 2.84275 0.00000 -0.00001 0.00001 -0.00000 2.84275 R25 2.06619 0.00001 -0.00000 0.00001 0.00001 2.06620 R26 2.06443 0.00000 -0.00001 0.00000 -0.00000 2.06443 R27 2.06546 -0.00000 0.00002 -0.00001 0.00000 2.06546 R28 2.06491 0.00000 -0.00001 0.00001 0.00000 2.06491 R29 2.59250 0.00000 -0.00000 0.00000 0.00000 2.59250 R30 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 -0.00002 0.00001 -0.00001 2.77687 R32 2.70052 0.00000 0.00002 -0.00001 0.00001 2.70053 R33 2.65164 0.00000 -0.00002 0.00002 -0.00000 2.65164 R34 2.65054 0.00000 -0.00003 0.00002 -0.00000 2.65054 R35 2.61766 -0.00000 0.00002 -0.00002 0.00000 2.61766 R36 2.05041 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65102 0.00000 -0.00004 0.00002 -0.00001 2.65101 R38 2.04968 0.00000 -0.00001 0.00001 0.00000 2.04968 R39 2.64918 -0.00000 -0.00001 0.00001 -0.00000 2.64917 R40 2.61952 -0.00000 0.00001 -0.00001 -0.00000 2.61952 R41 2.04993 0.00000 -0.00001 0.00001 -0.00000 2.04993 R42 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R43 2.63800 -0.00000 0.00000 -0.00000 0.00000 2.63800 R44 2.63951 -0.00000 0.00002 -0.00002 -0.00000 2.63951 R45 2.62038 0.00000 -0.00002 0.00001 -0.00001 2.62037 R46 2.04610 -0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.61986 -0.00000 -0.00001 0.00001 -0.00000 2.61986 R48 2.62934 0.00000 -0.00000 0.00001 0.00001 2.62935 R49 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R50 2.61856 -0.00000 0.00001 -0.00001 0.00000 2.61856 R51 2.04928 0.00000 0.00000 -0.00000 0.00000 2.04928 A1 1.56428 0.00000 -0.00002 0.00001 -0.00000 1.56428 A2 1.85638 -0.00001 0.00002 -0.00007 -0.00005 1.85633 A3 1.91335 0.00001 -0.00003 0.00005 0.00002 1.91336 A4 2.11188 0.00000 0.00002 -0.00004 -0.00002 2.11187 A5 2.25758 -0.00001 0.00000 -0.00001 -0.00001 2.25757 A6 1.78774 -0.00001 0.00004 -0.00008 -0.00003 1.78770 A7 1.78489 -0.00000 0.00002 -0.00004 -0.00002 1.78487 A8 1.96071 0.00000 0.00002 0.00000 0.00002 1.96073 A9 2.01028 0.00001 -0.00004 0.00008 0.00003 2.01031 A10 2.12147 -0.00000 0.00004 -0.00005 -0.00000 2.12146 A11 2.15141 -0.00000 -0.00000 -0.00002 -0.00003 2.15138 A12 1.92852 -0.00000 0.00001 -0.00001 0.00000 1.92853 A13 2.14610 0.00000 -0.00002 0.00002 0.00000 2.14610 A14 2.20850 -0.00000 0.00000 -0.00001 -0.00001 2.20850 A15 1.96961 -0.00001 0.00003 -0.00005 -0.00002 1.96959 A16 1.89738 0.00000 -0.00005 0.00003 -0.00002 1.89736 A17 1.85885 0.00000 -0.00004 0.00003 -0.00000 1.85884 A18 1.92876 0.00000 -0.00002 0.00001 -0.00001 1.92875 A19 1.91190 0.00000 0.00006 -0.00001 0.00004 1.91194 A20 1.89480 -0.00000 0.00002 -0.00001 0.00000 1.89481 A21 1.91744 0.00000 -0.00002 0.00005 0.00003 1.91747 A22 1.92577 0.00000 -0.00005 0.00003 -0.00001 1.92576 A23 1.87216 -0.00000 0.00001 -0.00002 -0.00000 1.87216 A24 1.90651 -0.00000 -0.00000 -0.00001 -0.00001 1.90650 A25 1.91539 -0.00000 0.00002 -0.00004 -0.00002 1.91537 A26 1.92641 -0.00000 0.00003 -0.00002 0.00001 1.92642 A27 1.94732 -0.00000 0.00003 -0.00004 -0.00001 1.94731 A28 1.92807 0.00000 -0.00001 0.00000 -0.00000 1.92806 A29 1.88429 -0.00000 -0.00003 0.00001 -0.00002 1.88427 A30 1.91070 -0.00000 0.00003 -0.00001 0.00003 1.91072 A31 1.90193 0.00000 0.00000 0.00000 0.00001 1.90194 A32 1.89034 0.00000 -0.00004 0.00004 -0.00000 1.89034 A33 1.92487 -0.00000 0.00004 -0.00004 0.00000 1.92488 A34 1.92571 0.00000 0.00000 0.00000 0.00001 1.92572 A35 1.93107 0.00000 -0.00005 0.00003 -0.00002 1.93106 A36 1.89620 0.00000 0.00000 0.00000 0.00001 1.89621 A37 1.89603 0.00000 0.00001 -0.00000 0.00000 1.89603 A38 1.88905 -0.00000 -0.00001 0.00001 -0.00000 1.88905 A39 1.98192 -0.00000 -0.00000 -0.00001 -0.00001 1.98191 A40 2.14365 0.00001 -0.00003 0.00002 -0.00002 2.14363 A41 2.15730 -0.00001 0.00003 -0.00000 0.00003 2.15733 A42 1.92818 0.00000 0.00003 -0.00001 0.00002 1.92820 A43 2.10559 -0.00000 -0.00001 -0.00001 -0.00001 2.10557 A44 2.24916 0.00000 -0.00002 0.00001 -0.00001 2.24915 A45 1.98960 -0.00001 -0.00003 0.00000 -0.00003 1.98957 A46 2.08870 -0.00000 -0.00000 -0.00001 -0.00001 2.08870 A47 2.20479 0.00001 0.00003 0.00000 0.00004 2.20482 A48 2.11527 -0.00000 0.00001 -0.00001 0.00001 2.11528 A49 2.09348 0.00000 0.00001 0.00000 0.00001 2.09349 A50 2.07443 -0.00000 -0.00002 0.00000 -0.00002 2.07441 A51 2.10887 0.00000 0.00001 -0.00000 0.00001 2.10888 A52 2.09865 0.00000 0.00001 0.00001 0.00002 2.09867 A53 2.07552 -0.00000 -0.00002 -0.00001 -0.00003 2.07549 A54 2.09040 0.00000 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3.08716 D61 -1.10102 -0.00000 0.00004 -0.00007 -0.00003 -1.10105 D62 0.98901 -0.00000 -0.00000 -0.00004 -0.00004 0.98897 D63 2.36246 0.00000 -0.00012 0.00013 0.00000 2.36246 D64 -0.80754 0.00000 -0.00011 0.00014 0.00003 -0.80750 D65 -1.76961 -0.00000 -0.00007 0.00007 0.00000 -1.76961 D66 1.34358 0.00000 -0.00005 0.00008 0.00003 1.34362 D67 0.30211 0.00000 -0.00006 0.00009 0.00003 0.30214 D68 -2.86788 0.00000 -0.00005 0.00010 0.00006 -2.86783 D69 -0.01291 -0.00000 -0.00007 0.00007 -0.00000 -0.01291 D70 -3.13936 -0.00000 -0.00006 0.00003 -0.00002 -3.13938 D71 3.10365 0.00000 0.00002 0.00002 0.00004 3.10369 D72 -0.02280 -0.00000 0.00003 -0.00001 0.00002 -0.02278 D73 2.86765 0.00000 0.00047 0.00015 0.00062 2.86827 D74 -0.27509 0.00000 0.00045 0.00016 0.00061 -0.27448 D75 -0.28986 0.00000 0.00046 0.00018 0.00064 -0.28922 D76 2.85058 0.00000 0.00044 0.00019 0.00064 2.85122 D77 3.13030 0.00000 0.00005 -0.00000 0.00004 3.13034 D78 -0.03002 0.00000 0.00006 0.00001 0.00007 -0.02995 D79 -0.01015 0.00000 0.00006 -0.00001 0.00005 -0.01011 D80 3.11271 0.00000 0.00007 0.00000 0.00007 3.11279 D81 -3.13346 -0.00000 -0.00004 -0.00000 -0.00004 -3.13350 D82 -0.00050 -0.00000 -0.00005 -0.00000 -0.00005 -0.00055 D83 0.00701 -0.00000 -0.00005 0.00001 -0.00004 0.00697 D84 3.13997 -0.00000 -0.00006 0.00001 -0.00005 3.13991 D85 0.00635 -0.00000 -0.00003 0.00001 -0.00002 0.00633 D86 3.13848 0.00000 -0.00001 0.00001 -0.00000 3.13847 D87 -3.11676 -0.00000 -0.00004 -0.00000 -0.00004 -3.11680 D88 0.01537 -0.00000 -0.00003 -0.00000 -0.00003 0.01534 D89 3.13883 -0.00000 -0.00001 -0.00001 -0.00002 3.13881 D90 0.00071 -0.00000 -0.00002 -0.00000 -0.00002 0.00069 D91 0.00667 -0.00000 -0.00002 -0.00001 -0.00003 0.00664 D92 -3.13144 -0.00000 -0.00003 -0.00001 -0.00003 -3.13148 D93 3.14126 0.00000 0.00002 0.00000 0.00003 3.14129 D94 0.00342 0.00000 0.00002 -0.00000 0.00002 0.00344 D95 -0.00381 0.00000 0.00003 -0.00000 0.00003 -0.00378 D96 3.14153 0.00000 0.00002 -0.00001 0.00002 3.14155 D97 -0.00012 -0.00000 0.00001 -0.00000 0.00000 -0.00011 D98 -3.13304 0.00000 0.00002 0.00000 0.00002 -3.13302 D99 3.13771 0.00000 0.00001 0.00000 0.00001 3.13772 D100 0.00480 0.00000 0.00002 0.00001 0.00002 0.00482 D101 -3.12888 -0.00000 0.00006 -0.00003 0.00003 -3.12885 D102 0.01313 -0.00000 0.00007 -0.00004 0.00003 0.01316 D103 0.00028 0.00000 -0.00002 0.00001 -0.00001 0.00027 D104 -3.14090 -0.00000 -0.00001 0.00001 -0.00000 -3.14090 D105 -0.00994 -0.00000 -0.00005 -0.00002 -0.00006 -0.01000 D106 3.12934 0.00000 -0.00005 0.00002 -0.00002 3.12931 D107 -3.13878 -0.00000 0.00004 -0.00007 -0.00003 -3.13880 D108 0.00050 -0.00000 0.00004 -0.00002 0.00001 0.00051 D109 3.14081 0.00000 -0.00001 0.00001 0.00001 3.14081 D110 -0.00087 -0.00000 0.00001 0.00000 0.00001 -0.00086 D111 -0.00120 0.00000 -0.00002 0.00002 -0.00000 -0.00120 D112 3.14031 0.00000 -0.00001 0.00001 -0.00000 3.14030 D113 -3.14102 -0.00000 0.00002 -0.00002 -0.00000 -3.14102 D114 0.00049 -0.00000 0.00002 -0.00001 0.00001 0.00050 D115 0.00066 -0.00000 0.00000 -0.00001 -0.00000 0.00065 D116 -3.14102 0.00000 0.00001 0.00000 0.00001 -3.14101 D117 0.00012 0.00000 0.00001 -0.00000 0.00001 0.00012 D118 -3.14083 0.00000 -0.00001 0.00002 0.00002 -3.14082 D119 -3.14139 -0.00000 0.00001 -0.00001 -0.00001 -3.14139 D120 0.00084 0.00000 -0.00001 0.00001 0.00000 0.00085 D121 3.13861 0.00000 -0.00003 0.00006 0.00003 3.13864 D122 -0.00070 -0.00000 -0.00003 0.00002 -0.00001 -0.00072 D123 -0.00361 0.00000 -0.00002 0.00003 0.00002 -0.00359 D124 3.14026 -0.00000 -0.00002 -0.00001 -0.00002 3.14024 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002239 0.000006 NO RMS Displacement 0.000395 0.000004 NO Predicted change in Energy=-1.639877D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965362 7.978829 6.698421 2 9 0 -1.994726 10.816569 2.790284 3 9 0 2.390071 9.347797 -0.042639 4 8 0 1.083976 8.428556 4.479026 5 7 0 1.110993 11.213606 5.091331 6 7 0 2.123890 10.940392 5.941749 7 7 0 2.683479 12.648187 4.567037 8 7 0 -0.488991 7.379981 6.492123 9 7 0 3.765758 4.200256 11.973291 10 6 0 3.039413 11.825462 5.587388 11 6 0 1.462233 12.229384 4.281455 12 6 0 -0.109914 10.438782 5.113707 13 6 0 -0.053293 9.196258 4.181859 14 6 0 -1.352231 8.343811 4.379097 15 6 0 -1.368672 7.118613 3.455442 16 6 0 -1.474841 7.895116 5.809697 17 6 0 -2.183556 7.277488 8.053832 18 6 0 -0.863836 7.030522 7.771992 19 6 0 2.980965 4.682409 11.262926 20 6 0 0.123819 6.434139 8.682029 21 6 0 -0.109964 6.364706 10.063860 22 6 0 0.820543 5.788926 10.913230 23 6 0 2.016308 5.274332 10.390417 24 6 0 2.265475 5.345146 9.012674 25 6 0 1.325186 5.920325 8.172111 26 6 0 0.071077 9.646337 2.730124 27 6 0 1.187655 9.286015 1.973712 28 6 0 1.301891 9.711176 0.658814 29 6 0 0.337505 10.494657 0.043888 30 6 0 -0.781072 10.861269 0.785743 31 6 0 -0.893157 10.436270 2.099872 32 1 0 3.996141 11.882267 6.089392 33 1 0 0.806021 12.629354 3.521125 34 1 0 0.900467 7.982214 5.329497 35 1 0 -2.210927 8.978281 4.143333 36 1 0 -2.733733 7.069705 8.960374 37 1 0 -1.019609 6.779227 10.485762 38 1 0 0.631806 5.742664 11.980325 39 1 0 3.190121 4.947273 8.608365 40 1 0 1.513370 5.968408 7.105455 41 1 0 1.960761 8.673675 2.420587 42 1 0 0.460398 10.808062 -0.986688 43 1 0 -1.567999 11.472307 0.357525 44 1 0 -0.941573 11.087892 4.835239 45 1 0 -0.252600 10.114796 6.145981 46 1 0 -0.488515 6.496941 3.635142 47 1 0 -2.263650 6.518040 3.637008 48 1 0 -1.370461 7.426588 2.407041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926300 0.000000 3 F 8.717604 5.423024 0.000000 4 O 4.639516 4.246511 4.795450 0.000000 5 N 5.446393 3.885607 5.610252 2.851692 0.000000 6 N 5.936657 5.187490 6.198396 3.087118 1.350488 7 N 7.632504 5.328909 5.676951 4.513473 2.192173 8 N 2.556090 5.270767 7.407051 2.761574 4.383930 9 N 9.349323 12.699857 13.144286 9.013017 10.178223 10 C 7.217223 5.846726 6.185279 4.073226 2.083085 11 C 6.596403 4.021218 5.278467 3.824709 1.345761 12 C 4.088554 3.015548 5.833359 2.422643 1.446190 13 C 4.036752 2.886356 4.882558 1.403943 2.500479 14 C 2.848626 3.008597 5.879163 2.439728 3.848438 15 C 3.715683 3.809101 5.597676 2.962964 5.059035 16 C 1.737380 4.233441 7.162239 2.933052 4.267900 17 C 1.714712 6.345524 9.526651 4.978048 5.926507 18 C 2.543276 6.358496 8.776453 4.073340 5.346409 19 C 8.189011 11.583224 12.244624 7.978314 9.178340 20 C 3.982940 7.642419 9.473391 4.750246 6.058954 21 C 4.699454 8.733631 10.830066 6.072507 7.051852 22 C 6.073991 9.959176 11.625836 6.959600 7.962791 23 C 6.764774 10.225790 11.206314 6.764829 8.010922 24 C 6.297119 9.316861 9.901284 5.608682 7.151824 25 C 4.981767 7.997441 8.964579 4.470826 6.128288 26 C 5.267630 2.374996 3.626992 2.359579 3.018784 27 C 6.424886 3.624491 2.348466 2.650015 3.666201 28 C 7.595217 4.078325 1.344699 4.035668 4.684116 29 C 7.843540 3.617405 2.352828 4.949387 5.156728 30 C 6.931042 2.343745 3.610119 4.799671 4.716157 31 C 5.610678 1.354530 4.068748 3.687865 3.683707 32 H 8.004391 6.921727 6.826771 4.796050 3.125270 33 H 6.778342 3.415333 5.096886 4.317584 2.136093 34 H 4.101049 4.781559 5.739650 0.977854 3.246989 35 H 2.845443 2.292769 6.231219 3.357272 4.114673 36 H 2.448794 7.256385 10.606475 6.041842 6.850060 37 H 4.423681 8.744791 11.360929 6.574667 7.300896 38 H 6.770418 10.821276 12.674389 7.980473 8.810168 39 H 7.122373 9.756092 9.738818 5.797122 7.480590 40 H 4.926105 7.377811 7.955132 3.624202 5.633001 41 H 6.561202 4.513817 2.589639 2.250779 3.782358 42 H 8.877009 4.504800 2.597544 5.993740 6.126177 43 H 7.373193 2.555466 4.509987 5.769243 5.445442 44 H 4.151318 2.316158 6.158042 3.361816 2.072297 45 H 3.496659 3.845541 6.772814 2.721871 2.044274 46 H 4.208853 4.652058 5.471719 2.629830 5.189012 47 H 3.463893 4.389375 6.573009 3.945335 5.962517 48 H 4.611358 3.468220 4.881965 3.364717 5.263509 6 7 8 9 10 6 N 0.000000 7 N 2.262640 0.000000 8 N 4.450458 6.443952 0.000000 9 N 9.192641 11.286783 7.632610 0.000000 10 C 1.321780 1.358191 5.747215 9.972517 0.000000 11 C 2.203603 1.322269 5.675476 11.355063 2.087130 12 C 2.434573 3.603244 3.376387 10.049573 3.473545 13 C 3.298384 4.422001 2.970861 10.012571 4.295702 14 C 4.611673 5.903383 2.477707 10.051598 5.733097 15 C 5.743318 6.944909 3.172315 10.364985 6.791968 16 C 4.716144 6.436422 1.304979 8.894141 5.989619 17 C 6.035880 8.043020 2.306727 7.760531 7.351654 18 C 5.250084 7.376540 1.378657 6.862540 6.557385 19 C 8.259047 10.410430 6.486760 1.163180 9.123506 20 C 5.640544 7.880318 2.462893 5.393177 6.866138 21 C 6.551244 8.803438 3.732526 4.832390 7.731574 22 C 7.276809 9.528598 4.877758 3.510255 8.350315 23 C 7.204613 9.419692 5.089889 2.592239 8.187376 24 C 6.384152 8.559955 4.252154 3.510965 7.370621 25 C 5.550992 7.752783 2.871270 4.833632 6.670083 26 C 4.025314 4.382921 4.427492 11.346655 4.660854 27 C 4.399865 4.501891 5.182677 11.511000 4.789201 28 C 5.485987 5.080258 6.532168 12.824128 5.637378 29 C 6.178561 5.531741 7.208608 13.917005 6.308862 30 C 5.918569 5.430872 6.690848 13.791446 6.211406 31 C 4.910879 4.875634 5.366202 12.572898 5.436702 32 H 2.101012 2.151111 6.367823 9.679185 1.081926 33 H 3.232458 2.149217 6.169262 12.298326 3.147018 34 H 3.259207 5.052898 1.909182 8.164134 4.405922 35 H 5.086729 6.132124 3.322114 10.947991 6.144738 36 H 6.905854 8.931241 3.350732 7.717174 8.205088 37 H 6.917004 9.120794 4.073281 5.635918 8.119989 38 H 8.105991 10.336946 5.835867 3.492954 9.146947 39 H 6.645687 8.711664 4.892076 3.494584 7.513887 40 H 5.142720 7.241006 2.525502 5.647604 6.240065 41 H 4.190847 4.574529 4.924666 10.701572 4.596290 42 H 7.126566 6.258754 8.281647 14.918094 7.134766 43 H 6.715395 6.097356 7.452830 14.705703 6.978856 44 H 3.262389 3.955686 4.086404 10.979539 4.118007 45 H 2.524088 4.187087 2.766750 9.224235 3.751766 46 H 5.647065 6.983395 2.990334 9.638377 6.682116 47 H 6.642254 7.932071 3.470452 10.546065 7.752109 48 H 6.086991 6.954503 4.179360 11.327095 6.993689 11 12 13 14 15 11 C 0.000000 12 C 2.523994 0.000000 13 C 3.392136 1.554160 0.000000 14 C 4.798793 2.543995 1.566145 0.000000 15 C 5.900533 3.918907 2.564081 1.534443 0.000000 16 C 5.454155 2.969456 2.522624 1.504320 2.481279 17 C 7.214144 4.789374 4.817870 3.915587 4.672736 18 C 6.680016 4.387609 4.270415 3.670830 4.346863 19 C 10.392513 8.972305 8.928778 8.920177 9.263436 20 C 7.398734 5.368865 5.283200 4.933639 5.478434 21 C 8.384656 6.411092 6.528310 6.146268 6.769335 22 C 9.266699 7.491421 7.595055 7.344609 7.885387 23 C 9.273573 7.683490 7.629609 7.543521 7.934313 24 C 8.391803 6.840288 6.598827 6.599228 6.872775 25 C 7.413515 5.641790 5.343599 5.237251 5.562349 26 C 3.318746 2.518372 1.524983 2.538009 2.998058 27 C 3.750265 3.587774 2.534545 3.622795 3.664419 28 C 4.414817 4.729553 3.809660 4.770173 4.655579 29 C 4.715004 5.089830 4.354465 5.125951 5.093860 30 C 4.373117 4.400025 3.851692 4.424479 4.634657 31 C 3.677285 3.113949 2.564697 3.127939 3.615319 32 H 3.132063 4.460415 5.220272 6.637082 7.642729 33 H 1.081060 2.858996 3.600158 4.874428 5.924683 34 H 4.410490 2.664988 1.923703 2.471570 3.067064 35 H 4.907224 2.736594 2.168959 1.093388 2.154287 36 H 8.131463 5.747343 5.877176 4.951767 5.671865 37 H 8.623061 6.563449 6.820191 6.312680 7.047157 38 H 10.101472 8.351892 8.556444 8.275326 8.863902 39 H 8.645050 7.297913 6.940286 7.075036 7.214564 40 H 6.868581 5.156195 4.628268 4.613809 4.790796 41 H 4.044061 3.828341 2.726094 3.862705 3.817626 42 H 5.547716 6.138114 5.438351 6.176553 6.057231 43 H 5.015247 5.080891 4.701092 5.099714 5.347099 44 H 2.718080 1.091121 2.189572 2.811884 4.223911 45 H 3.299786 1.091291 2.177432 2.732665 4.178723 46 H 6.089667 4.227009 2.788303 2.170346 1.092449 47 H 6.849596 4.710779 3.515024 2.171364 1.092996 48 H 5.882553 4.241265 2.831368 2.175002 1.092701 16 17 18 19 20 16 C 0.000000 17 C 2.433080 0.000000 18 C 2.229675 1.371892 0.000000 19 C 7.740375 6.610976 5.699364 0.000000 20 C 3.597284 2.535715 1.469456 4.229997 0.000000 21 C 4.722599 3.028724 2.502857 3.717758 1.403187 22 C 5.979203 4.406426 3.774397 2.452365 2.424868 23 C 6.327686 5.206834 4.270313 1.429059 2.800938 24 C 5.545392 4.944411 3.764621 2.452506 2.425268 25 C 4.161844 3.763927 2.486855 3.718492 1.402606 26 C 3.865283 6.247934 5.756473 10.291586 6.763591 27 C 4.872194 7.236511 6.551024 10.521342 7.366577 28 C 6.126982 8.529798 7.904022 11.855588 8.746359 29 C 6.579268 8.992503 8.553773 12.908792 9.547300 30 C 5.875330 8.224084 7.968008 12.731952 9.097782 31 C 4.534163 6.862410 6.616111 11.492489 7.770205 32 H 6.775489 7.953092 7.070357 8.923788 7.169292 33 H 5.731745 7.624006 7.225317 11.305742 8.092034 34 H 2.424926 4.174905 3.159788 7.100899 3.773485 35 H 2.119395 4.264439 4.333080 9.803003 5.702933 36 H 3.491830 1.080596 2.215920 6.607473 2.940582 37 H 4.828874 2.741774 2.729829 4.583146 2.163324 38 H 6.866415 5.069447 4.648181 2.675323 3.408070 39 H 6.187422 5.883351 4.634006 2.675928 3.408578 40 H 3.784256 4.034894 2.687650 4.592624 2.152520 41 H 4.888312 7.131490 6.270234 9.754896 6.898952 42 H 7.643380 10.059147 9.630050 13.925872 10.617371 43 H 6.521592 8.786840 8.671771 13.628043 9.876373 44 H 3.380498 5.140140 5.009273 9.885934 6.131090 45 H 2.556158 3.926678 3.539812 8.133259 4.485584 46 H 2.767024 4.796585 4.187971 8.573967 5.084285 47 H 2.690564 4.482355 4.395475 9.435579 5.582050 48 H 3.436347 5.706978 5.403353 10.241685 6.526354 21 22 23 24 25 21 C 0.000000 22 C 1.385206 0.000000 23 C 2.411760 1.402852 0.000000 24 C 2.790557 2.428350 1.401883 0.000000 25 C 2.415749 2.790280 2.411604 1.386189 0.000000 26 C 8.036514 9.077695 9.032078 7.923765 6.713507 27 C 8.698756 9.606216 9.360618 8.138742 7.054568 28 C 10.082017 10.989485 10.719144 9.475108 8.415505 29 C 10.846960 11.854106 11.709859 10.520154 9.379127 30 C 10.332131 11.439399 11.458139 10.362985 9.132781 31 C 8.978649 10.109890 10.190374 9.147859 7.885867 32 H 7.943549 8.395395 8.129167 7.367139 6.856856 33 H 9.104516 10.071488 10.136483 9.238333 8.179992 34 H 5.104066 5.999582 5.847275 4.731085 3.537262 35 H 6.804223 8.074237 8.403261 7.546411 6.171404 36 H 2.932382 4.252872 5.275535 5.288565 4.291532 37 H 1.085027 2.132975 3.389777 3.875353 3.404226 38 H 2.147090 1.084644 2.159627 3.410843 3.874897 39 H 3.875325 3.411112 2.158822 1.084776 2.148286 40 H 3.397708 3.874452 3.394946 2.142802 1.084196 41 H 8.248568 9.041398 8.664687 7.391046 6.408192 42 H 11.924065 12.920119 12.746824 11.536420 10.417361 43 H 11.064646 12.224110 12.325626 11.276046 10.013130 44 H 7.094966 8.253852 8.567761 7.791999 6.555659 45 H 5.425246 6.526213 6.825926 6.108043 4.918150 46 H 6.441211 7.428693 7.307711 6.150523 4.919967 47 H 6.779845 7.936451 8.091561 7.126460 5.814134 48 H 7.832197 8.935194 8.935138 7.822200 6.539982 26 27 28 29 30 26 C 0.000000 27 C 1.395972 0.000000 28 C 2.410276 1.386639 0.000000 29 C 2.829574 2.430595 1.386368 0.000000 30 C 2.445984 2.787218 2.382763 1.391390 0.000000 31 C 1.396768 2.380921 2.724085 2.396874 1.385685 32 H 5.629404 5.618446 6.439239 7.201333 7.210610 33 H 3.172415 3.703788 4.117581 4.107021 3.623162 34 H 3.195924 3.611601 4.996572 5.879367 5.635799 35 H 2.766045 4.043800 5.001889 5.059580 4.106525 36 H 7.302192 8.312807 9.601017 10.033270 9.220274 37 H 8.340255 9.143905 10.514495 11.165971 10.526650 38 H 10.055809 10.629986 12.015602 12.850936 12.390117 39 H 8.146371 8.176379 9.458094 10.595336 10.580130 40 H 5.894988 6.119427 7.457359 8.469670 8.315246 41 H 2.147740 1.082751 2.148106 3.405823 3.869875 42 H 3.913549 3.407271 2.149173 1.084164 2.164622 43 H 3.413204 3.871119 3.380625 2.164512 1.084431 44 H 2.745005 3.996087 4.936699 4.994498 4.059007 45 H 3.462990 4.490995 5.717372 6.142316 5.437707 46 H 3.324289 3.653605 4.732376 5.437016 5.220348 47 H 4.007447 4.726495 5.637272 5.957348 5.402906 48 H 2.666402 3.192053 3.926462 4.232574 3.843569 31 32 33 34 35 31 C 0.000000 32 H 6.473979 0.000000 33 H 3.117175 4.163051 0.000000 34 H 4.435083 5.036968 4.987488 0.000000 35 H 2.835135 7.123761 4.776971 3.475616 0.000000 36 H 7.860533 8.757539 8.545465 5.217600 5.207674 37 H 9.149488 8.398027 9.277019 5.632135 6.817733 38 H 11.044401 9.149676 10.909395 7.022910 8.942526 39 H 9.442602 7.422198 9.517263 5.020394 8.084358 40 H 7.128045 6.493864 7.597102 2.754104 5.630620 41 H 3.369636 5.281852 4.265208 3.172397 4.523674 42 H 3.390750 7.982875 4.874109 6.933489 6.066399 43 H 2.136482 7.998876 4.121056 6.557025 4.578850 44 H 2.812328 5.156060 2.675273 3.644535 2.557431 45 H 4.109095 4.602060 3.785967 2.558147 3.022798 46 H 4.247247 7.425444 6.268597 2.646912 3.063007 47 H 4.426463 8.600820 6.839917 3.875559 2.512356 48 H 3.062738 7.887534 5.748655 3.742537 2.475650 36 37 38 39 40 36 H 0.000000 37 H 2.312878 0.000000 38 H 4.712535 2.456695 0.000000 39 H 6.302434 4.960091 4.306708 0.000000 40 H 4.763555 4.301149 4.959079 2.472438 0.000000 41 H 8.208521 8.804465 10.086899 7.327073 5.428317 42 H 11.096027 12.249043 13.922322 11.570016 9.487559 43 H 9.734005 11.176177 13.143722 11.545221 9.237007 44 H 6.031120 7.106272 9.060863 8.307501 6.114715 45 H 4.832123 5.527027 7.344200 6.679742 4.607795 46 H 5.807509 6.876972 8.453764 6.377051 4.041034 47 H 5.372479 6.965722 8.865427 7.544887 5.157334 48 H 6.703137 8.112207 9.924335 8.087170 5.702443 41 42 43 44 45 41 H 0.000000 42 H 4.291412 0.000000 43 H 4.953858 2.522404 0.000000 44 H 4.481354 5.994886 4.537633 0.000000 45 H 4.566657 7.201663 6.089280 1.771904 0.000000 46 H 3.494606 6.391206 6.054942 4.766794 4.410084 47 H 4.896131 6.870465 5.981948 4.905833 4.824513 48 H 3.557029 5.128724 4.539535 4.414209 4.738750 46 47 48 46 H 0.000000 47 H 1.775261 0.000000 48 H 1.774910 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): 0.2293972 0.0722065 0.0655457 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1811676306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000339 -0.000087 0.000162 Rot= 1.000000 0.000005 -0.000005 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2797 368. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931733 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 0.000008756 -0.000001571 -0.000000764 2 9 -0.000002830 0.000000719 0.000001813 3 9 -0.000006458 0.000002059 0.000003526 4 8 -0.000001039 0.000002997 0.000000170 5 7 0.000003903 -0.000019199 0.000005972 6 7 -0.000005924 0.000004429 0.000000120 7 7 -0.000001832 -0.000005742 0.000001904 8 7 0.000010531 -0.000003609 0.000003414 9 7 0.000000491 -0.000001497 -0.000001787 10 6 0.000006234 0.000004703 -0.000003995 11 6 0.000001759 0.000011666 0.000000221 12 6 0.000002348 0.000013483 -0.000001787 13 6 0.000001407 -0.000014297 0.000010040 14 6 0.000007870 0.000004759 -0.000001009 15 6 -0.000009289 -0.000000965 -0.000000773 16 6 -0.000027507 0.000005289 -0.000000172 17 6 0.000001148 0.000002840 0.000001763 18 6 -0.000000403 -0.000002681 -0.000001480 19 6 -0.000004796 -0.000001031 -0.000000883 20 6 -0.000000050 0.000000869 -0.000006474 21 6 0.000000768 -0.000004329 0.000007244 22 6 -0.000009140 0.000004305 -0.000000237 23 6 0.000008760 -0.000005032 -0.000002630 24 6 -0.000002772 -0.000000137 -0.000001684 25 6 0.000003698 0.000000827 -0.000001554 26 6 0.000002225 0.000001852 -0.000006249 27 6 -0.000001833 -0.000001708 0.000003263 28 6 0.000007203 0.000001046 -0.000010844 29 6 0.000000203 -0.000000471 0.000002337 30 6 -0.000001706 0.000000818 0.000006171 31 6 0.000000582 0.000001784 -0.000008547 32 1 0.000000684 -0.000002133 0.000000666 33 1 0.000003790 -0.000000308 0.000000398 34 1 0.000000578 0.000002592 -0.000000813 35 1 0.000000494 0.000003359 0.000000192 36 1 -0.000002899 0.000001525 -0.000001496 37 1 0.000001069 -0.000001911 0.000000976 38 1 -0.000000674 -0.000001341 0.000000534 39 1 0.000001013 -0.000001480 -0.000002210 40 1 0.000001670 -0.000002625 0.000001280 41 1 -0.000001602 0.000000709 0.000002712 42 1 0.000000518 0.000001052 0.000000184 43 1 0.000000006 0.000001513 0.000000559 44 1 -0.000000788 -0.000001963 0.000004023 45 1 -0.000000232 -0.000002583 -0.000002031 46 1 0.000001941 0.000000917 0.000000839 47 1 0.000002209 0.000001426 -0.000000863 48 1 -0.000000080 -0.000000924 -0.000002039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027507 RMS 0.000004852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011711 RMS 0.000002425 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.60D-08 DEPred=-1.64D-08 R= 9.78D-01 Trust test= 9.78D-01 RLast= 1.65D-03 DXMaxT set to 7.47D-02 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00189 0.00309 0.00316 0.00435 0.00707 Eigenvalues --- 0.00839 0.00944 0.01308 0.01606 0.01650 Eigenvalues --- 0.01792 0.01874 0.02041 0.02067 0.02078 Eigenvalues --- 0.02128 0.02137 0.02164 0.02173 0.02175 Eigenvalues --- 0.02184 0.02201 0.02207 0.02209 0.02228 Eigenvalues --- 0.02236 0.02252 0.02260 0.02269 0.02297 Eigenvalues --- 0.02470 0.02480 0.02549 0.03061 0.04471 Eigenvalues --- 0.04660 0.04870 0.05170 0.05442 0.05560 Eigenvalues --- 0.05635 0.05924 0.06108 0.06541 0.06950 Eigenvalues --- 0.07258 0.08385 0.08497 0.09681 0.12745 Eigenvalues --- 0.15649 0.15681 0.15888 0.15917 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16027 0.16042 0.16344 0.16917 0.18290 Eigenvalues --- 0.19037 0.19487 0.20926 0.22036 0.22405 Eigenvalues --- 0.22480 0.22898 0.23163 0.23512 0.23757 Eigenvalues --- 0.23963 0.24420 0.24631 0.24954 0.24981 Eigenvalues --- 0.25037 0.25143 0.25448 0.25844 0.26825 Eigenvalues --- 0.27855 0.28485 0.29259 0.29813 0.30830 Eigenvalues --- 0.31479 0.33192 0.34116 0.34470 0.34535 Eigenvalues --- 0.34575 0.34687 0.34803 0.34986 0.35322 Eigenvalues --- 0.35414 0.35448 0.35479 0.35489 0.35536 Eigenvalues --- 0.35678 0.35883 0.35931 0.36005 0.36393 Eigenvalues --- 0.39499 0.39922 0.41031 0.41610 0.42353 Eigenvalues --- 0.43000 0.43575 0.45369 0.46439 0.46597 Eigenvalues --- 0.46751 0.46878 0.46975 0.47575 0.47702 Eigenvalues --- 0.47864 0.48028 0.50716 0.51165 0.52152 Eigenvalues --- 0.53491 0.54080 0.54558 0.56603 0.59996 Eigenvalues --- 0.64443 0.66551 1.25926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.84348926D-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: 1.34437 -0.22600 -0.11837 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00041371 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28317 -0.00001 0.00001 -0.00003 -0.00002 3.28316 R2 3.24034 -0.00000 -0.00001 0.00000 -0.00001 3.24033 R3 2.55969 0.00000 -0.00001 0.00000 -0.00000 2.55969 R4 2.54111 -0.00001 0.00001 -0.00001 -0.00000 2.54111 R5 2.65307 -0.00000 0.00002 -0.00001 0.00000 2.65307 R6 1.84788 -0.00000 0.00002 -0.00000 0.00002 1.84790 R7 2.55205 -0.00000 0.00001 -0.00000 0.00000 2.55206 R8 2.54312 0.00001 -0.00001 0.00001 0.00000 2.54312 R9 2.73290 0.00000 -0.00000 -0.00000 -0.00000 2.73290 R10 2.49780 0.00000 -0.00000 0.00001 0.00000 2.49780 R11 2.56661 -0.00000 0.00000 -0.00001 -0.00000 2.56661 R12 2.49873 -0.00000 0.00000 -0.00000 0.00000 2.49873 R13 2.46605 0.00001 -0.00001 0.00002 0.00001 2.46606 R14 2.60528 -0.00000 0.00001 -0.00000 0.00001 2.60529 R15 2.19809 -0.00000 -0.00000 0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 -0.00000 0.00000 0.00000 2.04454 R17 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R18 2.93694 0.00000 -0.00001 0.00001 -0.00000 2.93693 R19 2.06192 -0.00000 0.00000 -0.00000 0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95958 -0.00000 0.00002 -0.00001 0.00001 2.95959 R22 2.88180 0.00001 -0.00001 0.00002 0.00000 2.88180 R23 2.89968 0.00000 -0.00001 0.00001 0.00000 2.89968 R24 2.84275 0.00000 -0.00000 0.00001 0.00000 2.84276 R25 2.06620 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06443 0.00000 -0.00000 0.00001 0.00000 2.06443 R27 2.06546 -0.00000 0.00000 -0.00001 -0.00000 2.06546 R28 2.06491 0.00000 -0.00000 0.00000 0.00000 2.06491 R29 2.59250 0.00000 0.00000 0.00000 0.00001 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77687 0.00000 -0.00001 0.00001 0.00000 2.77687 R32 2.70053 -0.00000 0.00000 -0.00001 -0.00000 2.70053 R33 2.65164 0.00001 -0.00000 0.00001 0.00001 2.65165 R34 2.65054 0.00001 -0.00000 0.00001 0.00001 2.65055 R35 2.61766 -0.00001 0.00000 -0.00001 -0.00001 2.61765 R36 2.05040 -0.00000 -0.00000 -0.00000 -0.00000 2.05040 R37 2.65101 0.00001 -0.00001 0.00001 0.00000 2.65101 R38 2.04968 0.00000 -0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 -0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 -0.00000 0.00000 -0.00000 2.61952 R41 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04883 R43 2.63800 -0.00000 0.00000 -0.00001 -0.00000 2.63800 R44 2.63951 0.00000 0.00000 0.00000 0.00001 2.63951 R45 2.62037 0.00001 -0.00000 0.00001 0.00001 2.62037 R46 2.04610 -0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.61986 -0.00000 -0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04877 0.00000 -0.00000 0.00000 -0.00000 2.04877 R50 2.61856 -0.00001 0.00000 -0.00001 -0.00001 2.61856 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56428 0.00000 -0.00000 0.00001 0.00000 1.56428 A2 1.85633 -0.00000 -0.00001 -0.00002 -0.00003 1.85630 A3 1.91336 -0.00000 0.00001 -0.00002 -0.00001 1.91336 A4 2.11187 0.00000 -0.00001 0.00001 0.00000 2.11187 A5 2.25757 0.00000 -0.00000 0.00001 0.00000 2.25758 A6 1.78770 0.00000 -0.00001 0.00002 0.00001 1.78771 A7 1.78487 0.00000 -0.00001 0.00001 0.00000 1.78487 A8 1.96073 -0.00000 0.00001 0.00000 0.00001 1.96074 A9 2.01031 -0.00000 0.00001 -0.00002 -0.00001 2.01031 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12147 A11 2.15138 0.00000 -0.00001 0.00002 0.00000 2.15138 A12 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A13 2.14610 0.00000 -0.00000 0.00001 0.00000 2.14610 A14 2.20850 -0.00000 -0.00000 -0.00001 -0.00001 2.20849 A15 1.96959 0.00000 -0.00000 0.00000 -0.00000 1.96959 A16 1.89736 0.00000 -0.00001 0.00005 0.00004 1.89740 A17 1.85884 -0.00000 -0.00000 -0.00001 -0.00001 1.85883 A18 1.92875 0.00000 -0.00001 0.00001 0.00001 1.92876 A19 1.91194 -0.00000 0.00002 -0.00004 -0.00001 1.91193 A20 1.89481 -0.00000 0.00000 -0.00001 -0.00001 1.89479 A21 1.91747 -0.00000 0.00001 -0.00002 -0.00000 1.91747 A22 1.92576 0.00000 -0.00001 0.00003 0.00002 1.92578 A23 1.87216 0.00000 0.00001 -0.00000 0.00000 1.87216 A24 1.90650 0.00000 -0.00001 0.00000 -0.00000 1.90649 A25 1.91537 0.00000 -0.00001 -0.00000 -0.00001 1.91536 A26 1.92642 -0.00001 0.00001 -0.00001 -0.00001 1.92641 A27 1.94731 0.00000 -0.00001 0.00001 0.00000 1.94731 A28 1.92806 0.00000 -0.00001 0.00001 0.00000 1.92806 A29 1.88427 -0.00000 -0.00000 -0.00001 -0.00001 1.88425 A30 1.91072 -0.00000 0.00002 -0.00002 -0.00000 1.91072 A31 1.90194 0.00000 0.00000 0.00001 0.00001 1.90195 A32 1.89034 0.00000 -0.00001 0.00000 -0.00000 1.89033 A33 1.92488 -0.00000 0.00001 -0.00003 -0.00002 1.92486 A34 1.92572 0.00000 0.00000 0.00001 0.00002 1.92573 A35 1.93106 0.00000 -0.00001 0.00002 0.00001 1.93107 A36 1.89621 0.00000 0.00000 -0.00000 0.00000 1.89621 A37 1.89603 -0.00000 0.00000 -0.00001 -0.00001 1.89603 A38 1.88905 -0.00000 -0.00000 0.00000 -0.00000 1.88905 A39 1.98191 -0.00000 -0.00000 -0.00000 -0.00000 1.98191 A40 2.14363 0.00001 -0.00001 0.00003 0.00002 2.14365 A41 2.15733 -0.00001 0.00001 -0.00002 -0.00001 2.15732 A42 1.92820 0.00000 0.00001 0.00000 0.00001 1.92821 A43 2.10557 -0.00000 -0.00001 -0.00002 -0.00003 2.10554 A44 2.24915 0.00000 -0.00000 0.00002 0.00001 2.24916 A45 1.98957 -0.00000 -0.00001 -0.00001 -0.00002 1.98954 A46 2.08870 0.00000 -0.00000 0.00001 0.00000 2.08870 A47 2.20482 0.00000 0.00002 0.00000 0.00002 2.20485 A48 2.11528 -0.00000 0.00000 -0.00001 -0.00001 2.11527 A49 2.09349 0.00000 0.00000 0.00002 0.00002 2.09351 A50 2.07441 -0.00000 -0.00001 -0.00001 -0.00002 2.07440 A51 2.10888 0.00000 0.00000 0.00001 0.00001 2.10889 A52 2.09867 0.00000 0.00001 0.00000 0.00001 2.09868 A53 2.07549 -0.00000 -0.00002 -0.00001 -0.00002 2.07547 A54 2.09041 -0.00000 0.00000 -0.00000 0.00000 2.09041 A55 2.09913 -0.00000 -0.00000 0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 0.00000 2.09414 A58 2.09553 0.00000 0.00000 0.00001 0.00001 2.09553 A59 2.09351 0.00000 -0.00001 -0.00000 -0.00001 2.09350 A60 2.09017 0.00000 0.00000 0.00000 0.00001 2.09018 A61 2.09355 0.00000 -0.00000 0.00000 -0.00000 2.09355 A62 2.09946 -0.00000 -0.00000 -0.00000 -0.00000 2.09945 A63 2.10895 0.00000 0.00000 0.00000 0.00001 2.10896 A64 2.08299 0.00000 0.00000 0.00002 0.00002 2.08301 A65 2.09121 -0.00000 -0.00001 -0.00002 -0.00002 2.09119 A66 2.10004 -0.00000 0.00000 -0.00001 -0.00001 2.10003 A67 2.14143 0.00000 -0.00001 0.00001 -0.00000 2.14142 A68 2.04165 0.00000 0.00000 0.00000 0.00001 2.04166 A69 2.09506 -0.00000 -0.00000 0.00000 -0.00000 2.09505 A70 2.08685 -0.00000 0.00001 -0.00002 -0.00001 2.08684 A71 2.10128 0.00000 -0.00000 0.00002 0.00002 2.10129 A72 2.06970 0.00000 -0.00000 0.00000 0.00000 2.06971 A73 2.07631 0.00000 -0.00001 0.00000 -0.00000 2.07631 A74 2.13717 -0.00000 0.00001 -0.00001 -0.00000 2.13716 A75 2.06195 0.00000 -0.00000 0.00001 0.00000 2.06195 A76 2.10150 -0.00000 0.00000 -0.00001 -0.00000 2.10150 A77 2.11973 -0.00000 -0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 0.00000 -0.00000 0.00000 -0.00000 2.11917 A80 2.08129 0.00000 -0.00000 0.00000 0.00000 2.08129 A81 2.08312 -0.00000 -0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 -0.00000 0.00001 0.00000 0.00001 2.05225 A83 2.14783 0.00000 -0.00000 -0.00000 -0.00001 2.14782 A84 3.14133 0.00000 -0.00000 0.00002 0.00001 3.14134 A85 3.14209 -0.00000 0.00002 -0.00004 -0.00002 3.14207 D1 0.00100 -0.00000 0.00001 0.00000 0.00001 0.00101 D2 3.11682 -0.00000 0.00002 -0.00004 -0.00002 3.11680 D3 0.00669 0.00000 -0.00001 -0.00001 -0.00002 0.00667 D4 -3.11228 -0.00000 -0.00002 -0.00001 -0.00003 -3.11231 D5 1.27959 -0.00000 -0.00003 -0.00007 -0.00011 1.27948 D6 -0.82344 -0.00000 -0.00003 -0.00009 -0.00012 -0.82356 D7 -2.92253 0.00000 -0.00003 -0.00009 -0.00012 -2.92265 D8 0.00160 -0.00000 0.00003 -0.00009 -0.00006 0.00154 D9 3.11615 -0.00000 -0.00006 -0.00001 -0.00008 3.11608 D10 -0.00243 0.00000 -0.00002 0.00008 0.00006 -0.00237 D11 -3.13259 0.00000 0.00000 0.00001 0.00001 -3.13258 D12 -3.11405 0.00000 0.00008 -0.00000 0.00008 -3.11398 D13 0.03897 -0.00000 0.00011 -0.00008 0.00003 0.03900 D14 -1.55624 0.00000 -0.00004 -0.00011 -0.00015 -1.55639 D15 2.58081 -0.00000 -0.00002 -0.00016 -0.00018 2.58063 D16 0.54221 -0.00000 -0.00001 -0.00016 -0.00018 0.54203 D17 1.55242 0.00000 -0.00015 -0.00001 -0.00017 1.55226 D18 -0.59372 -0.00000 -0.00014 -0.00007 -0.00020 -0.59392 D19 -2.63232 -0.00000 -0.00013 -0.00007 -0.00020 -2.63251 D20 -0.00031 0.00000 -0.00003 0.00007 0.00004 -0.00026 D21 3.13367 0.00000 -0.00001 0.00003 0.00002 3.13369 D22 -0.00109 0.00000 0.00002 -0.00002 -0.00001 -0.00109 D23 -3.13491 0.00000 -0.00000 0.00002 0.00001 -3.13490 D24 0.00206 -0.00000 0.00001 -0.00004 -0.00003 0.00203 D25 3.13171 0.00000 -0.00002 0.00004 0.00002 3.13173 D26 -0.00846 0.00000 -0.00000 0.00001 0.00001 -0.00845 D27 -3.12404 0.00000 -0.00002 0.00006 0.00004 -3.12400 D28 0.01394 -0.00000 -0.00001 -0.00002 -0.00003 0.01391 D29 3.14151 -0.00000 0.00001 0.00002 0.00003 3.14154 D30 0.92797 -0.00000 0.00009 -0.00033 -0.00023 0.92774 D31 3.04262 -0.00000 0.00008 -0.00030 -0.00021 3.04240 D32 -1.12642 -0.00000 0.00008 -0.00031 -0.00023 -1.12665 D33 3.05653 0.00000 0.00007 -0.00026 -0.00018 3.05634 D34 -1.11201 0.00000 0.00006 -0.00023 -0.00016 -1.11217 D35 1.00214 0.00000 0.00006 -0.00024 -0.00018 1.00196 D36 -1.13974 -0.00000 0.00008 -0.00029 -0.00020 -1.13995 D37 0.97491 0.00000 0.00007 -0.00026 -0.00018 0.97472 D38 3.08905 -0.00000 0.00007 -0.00027 -0.00020 3.08885 D39 -1.05733 -0.00000 0.00000 -0.00003 -0.00003 -1.05736 D40 1.07240 -0.00000 0.00002 -0.00005 -0.00003 1.07237 D41 3.13643 -0.00000 0.00001 -0.00004 -0.00004 3.13640 D42 3.11625 0.00000 -0.00000 -0.00003 -0.00003 3.11622 D43 -1.03720 -0.00000 0.00001 -0.00005 -0.00003 -1.03724 D44 1.02683 0.00000 0.00000 -0.00004 -0.00004 1.02679 D45 1.00883 -0.00000 0.00001 -0.00002 -0.00002 1.00882 D46 3.13856 -0.00000 0.00002 -0.00004 -0.00002 3.13855 D47 -1.08059 -0.00000 0.00001 -0.00003 -0.00003 -1.08061 D48 -0.01115 0.00000 -0.00003 -0.00001 -0.00004 -0.01119 D49 -3.13954 0.00000 -0.00001 -0.00001 -0.00002 -3.13956 D50 2.07126 -0.00000 -0.00001 -0.00004 -0.00005 2.07121 D51 -1.05713 -0.00000 0.00000 -0.00004 -0.00003 -1.05716 D52 -2.10982 -0.00000 -0.00002 -0.00004 -0.00006 -2.10989 D53 1.04497 -0.00000 -0.00000 -0.00004 -0.00004 1.04493 D54 1.00821 0.00000 -0.00000 -0.00007 -0.00007 1.00814 D55 3.10318 -0.00000 0.00001 -0.00008 -0.00007 3.10311 D56 -1.08998 0.00000 -0.00000 -0.00005 -0.00006 -1.09003 D57 -1.13149 -0.00000 -0.00000 -0.00007 -0.00007 -1.13156 D58 0.96348 -0.00000 0.00001 -0.00008 -0.00007 0.96341 D59 3.05351 0.00000 -0.00000 -0.00005 -0.00006 3.05345 D60 3.08716 -0.00000 -0.00001 -0.00007 -0.00008 3.08709 D61 -1.10105 -0.00000 0.00000 -0.00008 -0.00008 -1.10113 D62 0.98897 0.00000 -0.00001 -0.00005 -0.00006 0.98891 D63 2.36246 0.00000 -0.00003 0.00019 0.00016 2.36262 D64 -0.80750 0.00000 -0.00001 0.00014 0.00013 -0.80738 D65 -1.76961 0.00000 -0.00003 0.00019 0.00016 -1.76945 D66 1.34362 0.00000 -0.00001 0.00014 0.00013 1.34374 D67 0.30214 0.00000 -0.00002 0.00019 0.00018 0.30231 D68 -2.86783 0.00000 0.00000 0.00014 0.00014 -2.86768 D69 -0.01291 0.00000 0.00001 0.00002 0.00003 -0.01287 D70 -3.13938 -0.00000 -0.00000 -0.00002 -0.00003 -3.13941 D71 3.10369 0.00000 0.00002 0.00002 0.00004 3.10373 D72 -0.02278 -0.00000 0.00001 -0.00003 -0.00002 -0.02281 D73 2.86827 0.00000 0.00030 0.00012 0.00042 2.86869 D74 -0.27448 0.00000 0.00030 0.00013 0.00043 -0.27405 D75 -0.28922 0.00000 0.00032 0.00016 0.00048 -0.28874 D76 2.85122 0.00000 0.00031 0.00017 0.00049 2.85171 D77 3.13034 0.00000 0.00002 0.00001 0.00004 3.13038 D78 -0.02995 0.00000 0.00004 0.00002 0.00005 -0.02990 D79 -0.01011 0.00000 0.00002 0.00000 0.00003 -0.01008 D80 3.11279 0.00000 0.00004 0.00001 0.00004 3.11283 D81 -3.13350 -0.00000 -0.00002 -0.00001 -0.00003 -3.13353 D82 -0.00055 -0.00000 -0.00003 -0.00002 -0.00005 -0.00060 D83 0.00697 -0.00000 -0.00002 -0.00000 -0.00002 0.00694 D84 3.13991 -0.00000 -0.00003 -0.00001 -0.00004 3.13987 D85 0.00633 -0.00000 -0.00001 -0.00000 -0.00001 0.00632 D86 3.13847 0.00000 -0.00000 0.00000 0.00000 3.13848 D87 -3.11680 -0.00000 -0.00002 -0.00001 -0.00003 -3.11683 D88 0.01534 -0.00000 -0.00001 0.00000 -0.00001 0.01532 D89 3.13881 0.00000 -0.00001 -0.00000 -0.00001 3.13880 D90 0.00069 0.00000 -0.00001 0.00000 -0.00001 0.00068 D91 0.00664 -0.00000 -0.00001 -0.00001 -0.00002 0.00662 D92 -3.13148 -0.00000 -0.00002 -0.00001 -0.00002 -3.13150 D93 3.14129 -0.00000 0.00001 0.00000 0.00001 3.14130 D94 0.00344 -0.00000 0.00001 -0.00000 0.00000 0.00344 D95 -0.00378 -0.00000 0.00001 0.00000 0.00001 -0.00377 D96 3.14155 -0.00000 0.00001 -0.00000 0.00001 3.14156 D97 -0.00011 0.00000 0.00000 -0.00000 0.00000 -0.00011 D98 -3.13302 0.00000 0.00001 0.00001 0.00002 -3.13300 D99 3.13772 0.00000 0.00000 0.00001 0.00001 3.13773 D100 0.00482 0.00000 0.00001 0.00001 0.00002 0.00484 D101 -3.12885 -0.00000 0.00001 -0.00000 0.00001 -3.12884 D102 0.01316 -0.00000 0.00002 -0.00001 0.00001 0.01317 D103 0.00027 0.00000 -0.00000 -0.00000 -0.00000 0.00027 D104 -3.14090 0.00000 0.00000 -0.00001 -0.00001 -3.14091 D105 -0.01000 -0.00000 -0.00002 -0.00001 -0.00003 -0.01003 D106 3.12931 0.00000 -0.00001 -0.00000 -0.00002 3.12930 D107 -3.13880 -0.00000 -0.00001 -0.00001 -0.00001 -3.13882 D108 0.00051 -0.00000 0.00000 -0.00000 0.00000 0.00051 D109 3.14081 -0.00000 0.00000 0.00001 0.00001 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D111 -0.00120 0.00000 -0.00001 0.00002 0.00001 -0.00119 D112 3.14030 0.00000 -0.00000 0.00001 0.00000 3.14031 D113 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D114 0.00050 -0.00000 0.00001 -0.00001 -0.00001 0.00049 D115 0.00065 -0.00000 -0.00000 0.00001 0.00000 0.00066 D116 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D117 0.00012 0.00000 0.00001 -0.00001 -0.00001 0.00012 D118 -3.14082 0.00000 0.00001 -0.00000 0.00000 -3.14081 D119 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D120 0.00085 0.00000 -0.00000 0.00001 0.00001 0.00086 D121 3.13864 0.00000 0.00001 0.00001 0.00002 3.13866 D122 -0.00072 0.00000 -0.00001 0.00001 0.00000 -0.00071 D123 -0.00359 0.00000 0.00000 0.00001 0.00001 -0.00358 D124 3.14024 0.00000 -0.00001 0.00000 -0.00001 3.14023 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002441 0.000006 NO RMS Displacement 0.000414 0.000004 NO Predicted change in Energy=-6.444698D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965488 7.978731 6.698394 2 9 0 -1.994825 10.816558 2.790249 3 9 0 2.389946 9.347766 -0.042707 4 8 0 1.083860 8.428498 4.478956 5 7 0 1.111135 11.213375 5.091460 6 7 0 2.123785 10.940083 5.942149 7 7 0 2.684058 12.647526 4.567287 8 7 0 -0.489077 7.380083 6.492091 9 7 0 3.766045 4.200824 11.973268 10 6 0 3.039597 11.824874 5.587832 11 6 0 1.462768 12.228973 4.281527 12 6 0 -0.109920 10.438782 5.113647 13 6 0 -0.053385 9.196248 4.181809 14 6 0 -1.352373 8.343878 4.379075 15 6 0 -1.368923 7.118697 3.455401 16 6 0 -1.474967 7.895166 5.809674 17 6 0 -2.183630 7.277421 8.053783 18 6 0 -0.863891 7.030534 7.771948 19 6 0 2.981179 4.682855 11.262903 20 6 0 0.123822 6.434228 8.681973 21 6 0 -0.110190 6.364277 10.063745 22 6 0 0.820382 5.788616 10.913120 23 6 0 2.016451 5.274646 10.390383 24 6 0 2.265839 5.345958 9.012706 25 6 0 1.325484 5.921018 8.172136 26 6 0 0.070973 9.646320 2.730069 27 6 0 1.187545 9.285989 1.973657 28 6 0 1.301780 9.711157 0.658759 29 6 0 0.337399 10.494650 0.043844 30 6 0 -0.781171 10.861277 0.785706 31 6 0 -0.893259 10.436272 2.099829 32 1 0 3.996235 11.881533 6.090025 33 1 0 0.806816 12.628976 3.520992 34 1 0 0.900367 7.982261 5.329498 35 1 0 -2.211031 8.978421 4.143356 36 1 0 -2.733812 7.069603 8.960314 37 1 0 -1.020081 6.778282 10.485617 38 1 0 0.631453 5.741954 11.980164 39 1 0 3.190716 4.948565 8.608450 40 1 0 1.513862 5.969457 7.105533 41 1 0 1.960639 8.673642 2.420542 42 1 0 0.460293 10.808058 -0.986731 43 1 0 -1.568094 11.472322 0.357490 44 1 0 -0.941444 11.088026 4.835085 45 1 0 -0.252799 10.114808 6.145897 46 1 0 -0.488755 6.497016 3.635029 47 1 0 -2.263891 6.518128 3.637023 48 1 0 -1.370783 7.426679 2.407002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926362 0.000000 3 F 8.717646 5.423025 0.000000 4 O 4.639549 4.246512 4.795450 0.000000 5 N 5.446467 3.885874 5.610305 2.851569 0.000000 6 N 5.936515 5.187744 6.198776 3.087141 1.350490 7 N 7.632603 5.329376 5.676880 4.513162 2.192176 8 N 2.556081 5.270699 7.407032 2.761525 4.383672 9 N 9.349353 12.699740 13.144136 9.012883 10.177608 10 C 7.217146 5.847099 6.185554 4.073067 2.083094 11 C 6.596608 4.021662 5.278258 3.824416 1.345762 12 C 4.088708 3.015586 5.833321 2.422640 1.446189 13 C 4.036816 2.886353 4.882557 1.403945 2.500475 14 C 2.848633 3.008531 5.879192 2.439748 3.848425 15 C 3.715599 3.808984 5.597732 2.963003 5.059028 16 C 1.737371 4.233404 7.162259 2.933062 4.267817 17 C 1.714706 6.345544 9.526651 4.978038 5.926430 18 C 2.543286 6.358484 8.776437 4.073308 5.346205 19 C 8.189041 11.583125 12.244499 7.978195 9.177770 20 C 3.982953 7.642375 9.473335 4.750173 6.058615 21 C 4.699445 8.733751 10.830155 6.072614 7.051880 22 C 6.073988 9.959248 11.625886 6.959660 7.962680 23 C 6.764804 10.225711 11.206211 6.764723 8.010411 24 C 6.297168 9.316636 9.901029 5.608389 7.150951 25 C 4.981821 7.997217 8.964336 4.470506 6.127443 26 C 5.267688 2.374994 3.626990 2.359584 3.018901 27 C 6.424931 3.624492 2.348470 2.650011 3.666244 28 C 7.595265 4.078329 1.344698 4.035667 4.684212 29 C 7.843592 3.617407 2.352824 4.949384 5.156904 30 C 6.931103 2.343747 3.610120 4.799672 4.716388 31 C 5.610743 1.354528 4.068751 3.687872 3.683930 32 H 8.004221 6.922101 6.827192 4.795928 3.125279 33 H 6.778712 3.415851 5.096331 4.317229 2.136096 34 H 4.101063 4.781543 5.739689 0.977865 3.246718 35 H 2.845488 2.292682 6.231254 3.357283 4.114694 36 H 2.448770 7.256410 10.606475 6.041837 6.850000 37 H 4.423658 8.745084 11.361168 6.574935 7.301306 38 H 6.770395 10.821436 12.674525 7.980621 8.810266 39 H 7.122434 9.755749 9.738414 5.796680 7.479420 40 H 4.926207 7.377462 7.954736 3.623630 5.631817 41 H 6.561222 4.513808 2.589661 2.250756 3.782288 42 H 8.877060 4.504803 2.597536 5.993736 6.126359 43 H 7.373259 2.555473 4.509986 5.769246 5.445713 44 H 4.151672 2.316174 6.157883 3.361812 2.072323 45 H 3.496678 3.845449 6.772833 2.721946 2.044261 46 H 4.208787 4.651919 5.471694 2.629820 5.188919 47 H 3.463754 4.389297 6.573086 3.945352 5.962510 48 H 4.611279 3.468082 4.882083 3.364805 5.263583 6 7 8 9 10 6 N 0.000000 7 N 2.262634 0.000000 8 N 4.450066 6.443572 0.000000 9 N 9.191791 11.285655 7.632630 0.000000 10 C 1.321781 1.358189 5.746772 9.971341 0.000000 11 C 2.203599 1.322270 5.675211 11.354256 2.087132 12 C 2.434576 3.603245 3.376316 10.049359 3.473552 13 C 3.298459 4.421935 2.970805 10.012448 4.295708 14 C 4.611633 5.903354 2.477704 10.051610 5.733046 15 C 5.743337 6.944847 3.172370 10.365130 6.791937 16 C 4.715939 6.436298 1.304983 8.894169 5.989415 17 C 6.035555 8.042890 2.306715 7.760570 7.351350 18 C 5.249662 7.376205 1.378661 6.862554 6.556925 19 C 8.258235 10.409397 6.486784 1.163179 9.122405 20 C 5.639966 7.879754 2.462899 5.393190 6.865458 21 C 6.551046 8.803300 3.732577 4.832390 7.731304 22 C 7.276471 9.528249 4.877802 3.510260 8.349851 23 C 7.203851 9.418784 5.089913 2.592238 8.186379 24 C 6.383003 8.558595 4.252144 3.510964 7.369180 25 C 5.549877 7.751553 2.871246 4.833632 6.668757 26 C 4.025583 4.383015 4.427448 11.346528 4.661077 27 C 4.400171 4.501821 5.182642 11.510854 4.789394 28 C 5.486362 5.080310 6.532139 12.823981 5.637692 29 C 6.178964 5.532018 7.208570 13.916860 6.309293 30 C 5.918944 5.431285 6.690804 13.791314 6.211860 31 C 4.911192 4.875981 5.366155 12.572777 5.437070 32 H 2.101015 2.151112 6.367318 9.677749 1.081926 33 H 3.232456 2.149213 6.169088 12.297632 3.147018 34 H 3.258957 5.052446 1.909135 8.164010 4.405532 35 H 5.086689 6.132206 3.322103 10.947985 6.144745 36 H 6.905519 8.931138 3.350725 7.717248 8.204784 37 H 6.917195 9.121146 4.073375 5.635902 8.120183 38 H 8.105876 10.336869 5.835923 3.492963 9.146746 39 H 6.644229 8.709862 4.892048 3.494584 7.512029 40 H 5.141264 7.239383 2.525459 5.647586 6.238364 41 H 4.191073 4.574232 4.924623 10.701409 4.596318 42 H 7.126992 6.259065 8.281612 14.917945 7.135237 43 H 6.715778 6.097892 7.452787 14.705577 6.979368 44 H 3.262378 3.955758 4.086459 10.979420 4.118041 45 H 2.524033 4.187099 2.766658 9.224129 3.751750 46 H 5.647036 6.983167 2.990419 9.638570 6.681974 47 H 6.642213 7.932031 3.470495 10.546231 7.752044 48 H 6.087141 6.954554 4.179417 11.327250 6.993801 11 12 13 14 15 11 C 0.000000 12 C 2.523996 0.000000 13 C 3.392062 1.554158 0.000000 14 C 4.798801 2.543994 1.566147 0.000000 15 C 5.900498 3.918907 2.564084 1.534444 0.000000 16 C 5.454117 2.969476 2.522628 1.504322 2.481280 17 C 7.214153 4.789455 4.817886 3.915584 4.672693 18 C 6.679831 4.387618 4.270402 3.670841 4.346885 19 C 10.391779 8.972120 8.928671 8.920193 9.263573 20 C 7.398363 5.368803 5.283146 4.933645 5.478489 21 C 8.384682 6.411323 6.528434 6.146325 6.769325 22 C 9.266547 7.491555 7.595127 7.344656 7.885413 23 C 9.272936 7.683339 7.629519 7.543539 7.934434 24 C 8.390761 6.839865 6.598568 6.599206 6.872971 25 C 7.412556 5.641359 5.343324 5.237221 5.562540 26 C 3.318766 2.518365 1.524985 2.538009 2.998047 27 C 3.750088 3.587740 2.534540 3.622815 3.664458 28 C 4.414721 4.729520 3.809657 4.770192 4.655611 29 C 4.715112 5.089805 4.354460 5.125952 5.093851 30 C 4.373399 4.400017 3.851690 4.424463 4.634612 31 C 3.677559 3.113956 2.564701 3.127917 3.615265 32 H 3.132066 4.460421 5.220294 6.637014 7.642694 33 H 1.081059 2.859005 3.600035 4.874471 5.924637 34 H 4.410113 2.664914 1.923693 2.471620 3.067191 35 H 4.907339 2.736564 2.168955 1.093390 2.154299 36 H 8.131508 5.747436 5.877195 4.951757 5.671808 37 H 8.623532 6.563971 6.820488 6.312794 7.047092 38 H 10.101560 8.352178 8.556604 8.275392 8.863887 39 H 8.643634 7.297282 6.939895 7.074985 7.214824 40 H 6.867253 5.155497 4.627807 4.613757 4.791102 41 H 4.043700 3.828283 2.726073 3.862725 3.817692 42 H 5.547837 6.138087 5.438346 6.176554 6.057224 43 H 5.015646 5.080896 4.701093 5.099691 5.347035 44 H 2.718165 1.091122 2.189577 2.811967 4.223961 45 H 3.299809 1.091290 2.177420 2.732565 4.178658 46 H 6.089477 4.226978 2.788255 2.170332 1.092451 47 H 6.849607 4.710789 3.515032 2.171375 1.092994 48 H 5.882591 4.241282 2.831405 2.175010 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.433072 0.000000 18 C 2.229691 1.371895 0.000000 19 C 7.740406 6.611012 5.699380 0.000000 20 C 3.597300 2.535732 1.469458 4.230011 0.000000 21 C 4.722643 3.028685 2.502858 3.717757 1.403192 22 C 5.979242 4.406409 3.774400 2.452366 2.424876 23 C 6.327718 5.206869 4.270330 1.429058 2.800953 24 C 5.545404 4.944478 3.764637 2.452509 2.425274 25 C 4.161852 3.764003 2.486874 3.718496 1.402608 26 C 3.865286 6.247947 5.756461 10.291479 6.763541 27 C 4.872205 7.236511 6.551003 10.521219 7.366516 28 C 6.126995 8.529803 7.904007 11.855466 8.746303 29 C 6.579269 8.992512 8.553759 12.908672 9.547247 30 C 5.875323 8.224103 7.967999 12.731843 9.097737 31 C 4.534154 6.862432 6.616105 11.492389 7.770163 32 H 6.775232 7.952668 7.069787 8.922442 7.168466 33 H 5.731802 7.624180 7.225264 11.305126 8.091793 34 H 2.424946 4.174874 3.159740 7.100786 3.773397 35 H 2.119398 4.264457 4.333097 9.803003 5.702938 36 H 3.491816 1.080596 2.215929 6.607541 2.940620 37 H 4.828954 2.741679 2.729840 4.583129 2.163335 38 H 6.866460 5.069400 4.648179 2.675325 3.408077 39 H 6.187423 5.883436 4.634023 2.675935 3.408583 40 H 3.784270 4.035021 2.687695 4.592612 2.152530 41 H 4.888316 7.131466 6.270193 9.754754 6.898869 42 H 7.643382 10.059156 9.630037 13.925750 10.617318 43 H 6.521582 8.786866 8.671769 13.627941 9.876335 44 H 3.380655 5.140404 5.009433 9.885850 6.131165 45 H 2.556081 3.926691 3.539805 8.133171 4.485554 46 H 2.767041 4.796563 4.188015 8.574152 5.084372 47 H 2.690548 4.482269 4.395471 9.435731 5.582091 48 H 3.436352 5.706938 5.403381 10.241832 6.526414 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.411760 1.402854 0.000000 24 C 2.790550 2.428346 1.401882 0.000000 25 C 2.415744 2.790278 2.411607 1.386189 0.000000 26 C 8.036630 9.077765 9.031989 7.923514 6.713253 27 C 8.698852 9.606270 9.360514 8.138475 7.054303 28 C 10.082114 10.989540 10.719043 9.474851 8.415257 29 C 10.847061 11.854163 11.709762 10.519905 9.378889 30 C 10.332242 11.439466 11.458052 10.362748 9.132552 31 C 8.978770 10.109964 10.190293 9.147627 7.885636 32 H 7.943129 8.394756 8.127950 7.365465 6.855351 33 H 9.104668 10.071458 10.135972 9.237426 8.179173 34 H 5.104135 5.999609 5.847169 4.730818 3.536954 35 H 6.804285 8.074282 8.403267 7.546372 6.171363 36 H 2.932309 4.252843 5.275601 5.288687 4.291661 37 H 1.085025 2.132956 3.389767 3.875344 3.404229 38 H 2.147087 1.084645 2.159629 3.410841 3.874896 39 H 3.875319 3.411110 2.158822 1.084777 2.148284 40 H 3.397711 3.874446 3.394937 2.142786 1.084193 41 H 8.248639 9.041429 8.664563 7.390755 6.407901 42 H 11.924163 12.920175 12.746725 11.536173 10.417128 43 H 11.064764 12.224183 12.325546 11.275821 10.012915 44 H 7.095328 8.254107 8.567722 7.791696 6.555368 45 H 5.425528 6.526413 6.825857 6.107705 4.917773 46 H 6.441220 7.428746 7.307876 6.150783 4.920221 47 H 6.779738 7.936404 8.091689 7.126739 5.814413 48 H 7.832210 8.935239 8.935266 7.822388 6.540157 26 27 28 29 30 26 C 0.000000 27 C 1.395970 0.000000 28 C 2.410273 1.386642 0.000000 29 C 2.829568 2.430594 1.386366 0.000000 30 C 2.445980 2.787221 2.382766 1.391393 0.000000 31 C 1.396771 2.380927 2.724090 2.396873 1.385681 32 H 5.629668 5.618725 6.439664 7.201863 7.211126 33 H 3.172265 3.703345 4.117164 4.106855 3.623294 34 H 3.195937 3.611626 4.996600 5.879385 5.635809 35 H 2.766046 4.043824 5.001916 5.059590 4.106514 36 H 7.302208 8.312808 9.601022 10.033281 9.220294 37 H 8.340537 9.144160 10.514749 11.166234 10.526928 38 H 10.055966 10.630127 12.015745 12.851082 12.390273 39 H 8.145984 8.175965 9.457692 10.594949 10.579762 40 H 5.894568 6.118988 7.456956 8.469291 8.314884 41 H 2.147731 1.082751 2.148118 3.405829 3.869878 42 H 3.913542 3.407270 2.149169 1.084164 2.164624 43 H 3.413203 3.871123 3.380627 2.164514 1.084432 44 H 2.744922 3.995961 4.936550 4.994350 4.058889 45 H 3.462974 4.491003 5.717371 6.142285 5.437650 46 H 3.324209 3.653561 4.732325 5.436931 5.220242 47 H 4.007460 4.726547 5.637331 5.957380 5.402908 48 H 2.666428 3.192157 3.926549 4.232594 3.843528 31 32 33 34 35 31 C 0.000000 32 H 6.474380 0.000000 33 H 3.117356 4.163051 0.000000 34 H 4.435090 5.036578 4.987124 0.000000 35 H 2.835112 7.123744 4.777164 3.475639 0.000000 36 H 7.860557 8.757098 8.545695 5.217569 5.207684 37 H 9.149777 8.398085 9.277617 5.632340 6.817863 38 H 11.044564 9.149313 10.909602 7.023009 8.942594 39 H 9.442241 7.420065 9.515982 5.020014 8.084286 40 H 7.127674 6.492001 7.595923 2.753554 5.630558 41 H 3.369637 5.281981 4.264618 3.172414 4.523694 42 H 3.390749 7.983465 4.873950 6.933508 6.066411 43 H 2.136480 7.999448 4.121382 6.557033 4.578831 44 H 2.812247 5.156084 2.675403 3.644515 2.557494 45 H 4.109038 4.602035 3.786021 2.558134 3.022618 46 H 4.247141 7.425306 6.268369 2.647043 3.063006 47 H 4.426449 8.600727 6.839969 3.875653 2.512411 48 H 3.062685 7.887666 5.748636 3.742697 2.475651 36 37 38 39 40 36 H 0.000000 37 H 2.312637 0.000000 38 H 4.712446 2.456667 0.000000 39 H 6.302590 4.960084 4.306709 0.000000 40 H 4.763745 4.301167 4.959075 2.472411 0.000000 41 H 8.208498 8.804688 10.087016 7.326629 5.427833 42 H 11.096038 12.249301 13.922466 11.569631 9.487192 43 H 9.734034 11.176462 13.143883 11.544870 9.236669 44 H 6.031403 7.106940 9.061272 8.306986 6.114181 45 H 4.832147 5.527594 7.344550 6.679223 4.607160 46 H 5.807478 6.876916 8.453772 6.377391 4.041434 47 H 5.372372 6.965485 8.865295 7.545286 5.157811 48 H 6.703078 8.112179 9.924348 8.087415 5.702707 41 42 43 44 45 41 H 0.000000 42 H 4.291419 0.000000 43 H 4.953862 2.522406 0.000000 44 H 4.481223 5.994730 4.537536 0.000000 45 H 4.566676 7.201630 6.089212 1.771896 0.000000 46 H 3.494598 6.391122 6.054825 4.766806 4.410051 47 H 4.896195 6.870501 5.981932 4.905934 4.824421 48 H 3.557173 5.128741 4.539456 4.414226 4.738699 46 47 48 46 H 0.000000 47 H 1.775262 0.000000 48 H 1.774908 1.770892 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293934 0.0722108 0.0655462 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1917255592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000133 -0.000106 0.000155 Rot= 1.000000 0.000004 -0.000004 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1350 736. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931733 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006299 0.000000500 -0.000000733 2 9 -0.000003144 0.000002539 0.000001378 3 9 -0.000005171 0.000001842 0.000003361 4 8 -0.000006748 0.000000868 0.000007930 5 7 0.000004275 -0.000009459 0.000007179 6 7 -0.000004054 -0.000004152 -0.000004031 7 7 -0.000002489 -0.000002719 0.000002337 8 7 0.000009259 -0.000004456 0.000004529 9 7 0.000001265 -0.000002835 -0.000000229 10 6 0.000001012 0.000005776 -0.000001578 11 6 0.000004429 0.000006242 -0.000004537 12 6 0.000000382 0.000012370 0.000004524 13 6 0.000001956 -0.000013299 0.000005684 14 6 0.000007126 0.000006938 0.000000572 15 6 -0.000005713 -0.000000704 -0.000001564 16 6 -0.000017656 0.000000922 0.000000118 17 6 0.000000612 -0.000001966 0.000004794 18 6 -0.000001425 0.000002671 -0.000006120 19 6 -0.000004912 0.000000407 -0.000002876 20 6 -0.000000493 0.000000261 -0.000003557 21 6 0.000001054 -0.000003205 0.000005493 22 6 -0.000007234 0.000002627 0.000000240 23 6 0.000006725 -0.000004231 -0.000002397 24 6 -0.000001053 -0.000001001 -0.000000526 25 6 0.000000893 0.000000119 -0.000001657 26 6 0.000002304 0.000002557 -0.000004730 27 6 -0.000002366 -0.000000566 0.000001965 28 6 0.000006619 -0.000000447 -0.000008964 29 6 -0.000000916 0.000000855 0.000002837 30 6 -0.000001527 0.000001233 0.000003345 31 6 0.000003362 -0.000001014 -0.000005931 32 1 0.000000166 -0.000002091 0.000000855 33 1 0.000002539 -0.000000679 0.000000186 34 1 0.000002159 0.000004256 -0.000009273 35 1 0.000001265 0.000001151 0.000000261 36 1 -0.000002370 0.000001343 -0.000000867 37 1 0.000000554 -0.000001069 0.000000100 38 1 -0.000000360 -0.000001183 -0.000000152 39 1 0.000000084 -0.000001270 -0.000001878 40 1 0.000000620 -0.000001280 0.000000219 41 1 -0.000000855 0.000000492 0.000001300 42 1 0.000000330 0.000001172 -0.000000030 43 1 0.000000278 0.000001450 0.000000575 44 1 0.000001105 -0.000001127 0.000003339 45 1 0.000000066 -0.000001465 -0.000000874 46 1 0.000000964 0.000000360 0.000000586 47 1 0.000000992 0.000001535 -0.000000084 48 1 -0.000000206 -0.000000266 -0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017656 RMS 0.000003936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010366 RMS 0.000001902 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= -7.98D-09 DEPred=-6.44D-09 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.29D-03 DXMaxT set to 7.47D-02 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00206 0.00264 0.00312 0.00383 0.00680 Eigenvalues --- 0.00840 0.00950 0.01310 0.01575 0.01622 Eigenvalues --- 0.01793 0.01871 0.02042 0.02067 0.02080 Eigenvalues --- 0.02128 0.02138 0.02168 0.02173 0.02175 Eigenvalues --- 0.02183 0.02201 0.02206 0.02209 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02272 0.02424 Eigenvalues --- 0.02461 0.02481 0.02854 0.03081 0.04493 Eigenvalues --- 0.04622 0.04900 0.05175 0.05455 0.05540 Eigenvalues --- 0.05619 0.05933 0.06183 0.06562 0.06958 Eigenvalues --- 0.07322 0.08421 0.08490 0.09649 0.12728 Eigenvalues --- 0.15272 0.15651 0.15727 0.15939 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16014 Eigenvalues --- 0.16025 0.16060 0.16161 0.16831 0.18374 Eigenvalues --- 0.19121 0.19609 0.20542 0.22024 0.22320 Eigenvalues --- 0.22687 0.22890 0.23042 0.23481 0.23729 Eigenvalues --- 0.23996 0.24593 0.24858 0.24974 0.25011 Eigenvalues --- 0.25036 0.25098 0.25703 0.25809 0.27003 Eigenvalues --- 0.27745 0.28773 0.29250 0.29611 0.30770 Eigenvalues --- 0.31717 0.33226 0.34113 0.34467 0.34534 Eigenvalues --- 0.34577 0.34699 0.34800 0.35114 0.35326 Eigenvalues --- 0.35416 0.35447 0.35471 0.35486 0.35501 Eigenvalues --- 0.35671 0.35870 0.35937 0.36059 0.36439 Eigenvalues --- 0.39689 0.39995 0.41067 0.41639 0.42353 Eigenvalues --- 0.43022 0.43586 0.45373 0.46486 0.46568 Eigenvalues --- 0.46758 0.46893 0.47049 0.47556 0.47612 Eigenvalues --- 0.47791 0.48010 0.50197 0.51214 0.52150 Eigenvalues --- 0.53363 0.54088 0.56123 0.56898 0.59793 Eigenvalues --- 0.64349 0.67152 1.26189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.67999176D-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: 1.73367 -0.73367 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031327 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 3.28316 -0.00001 -0.00001 -0.00001 -0.00002 3.28313 R2 3.24033 -0.00000 -0.00001 -0.00000 -0.00001 3.24032 R3 2.55969 0.00000 -0.00000 0.00001 0.00000 2.55969 R4 2.54111 -0.00001 -0.00000 -0.00001 -0.00001 2.54110 R5 2.65307 -0.00001 0.00000 -0.00001 -0.00001 2.65306 R6 1.84790 -0.00001 0.00001 -0.00002 -0.00000 1.84789 R7 2.55206 -0.00001 0.00000 -0.00001 -0.00001 2.55205 R8 2.54312 0.00001 0.00000 0.00001 0.00001 2.54313 R9 2.73290 -0.00000 -0.00000 -0.00001 -0.00001 2.73289 R10 2.49780 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56661 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R12 2.49873 -0.00000 0.00000 -0.00001 -0.00001 2.49872 R13 2.46606 0.00001 0.00001 0.00001 0.00001 2.46607 R14 2.60529 -0.00000 0.00001 -0.00000 0.00000 2.60529 R15 2.19809 0.00000 -0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R18 2.93693 0.00001 -0.00000 0.00002 0.00001 2.93695 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 -0.00000 0.00000 0.00000 2.06224 R21 2.95959 -0.00000 0.00000 -0.00001 -0.00001 2.95958 R22 2.88180 0.00001 0.00000 0.00002 0.00003 2.88183 R23 2.89968 0.00000 0.00000 0.00001 0.00001 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00001 2.84276 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06443 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06491 0.00000 0.00000 -0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00001 2.59251 R30 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R31 2.77687 0.00000 0.00000 -0.00000 -0.00000 2.77687 R32 2.70053 -0.00000 -0.00000 -0.00000 -0.00001 2.70052 R33 2.65165 0.00000 0.00001 0.00000 0.00001 2.65166 R34 2.65055 0.00000 0.00000 -0.00000 0.00000 2.65055 R35 2.61765 -0.00000 -0.00000 -0.00001 -0.00001 2.61764 R36 2.05040 -0.00000 -0.00000 -0.00000 -0.00000 2.05040 R37 2.65101 0.00001 0.00000 0.00001 0.00001 2.65102 R38 2.04968 0.00000 0.00000 -0.00000 0.00000 2.04968 R39 2.64917 0.00000 -0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 -0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04883 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R44 2.63951 0.00000 0.00000 0.00000 0.00001 2.63952 R45 2.62037 0.00000 0.00000 0.00000 0.00001 2.62038 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 -0.00000 -0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 -0.00000 0.00000 2.62935 R49 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R50 2.61856 -0.00000 -0.00001 -0.00000 -0.00001 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56428 0.00000 0.00000 0.00001 0.00001 1.56428 A2 1.85630 0.00000 -0.00002 0.00002 -0.00000 1.85630 A3 1.91336 0.00000 -0.00001 0.00001 0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11187 A5 2.25758 0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00001 -0.00001 -0.00000 1.78771 A7 1.78487 0.00000 0.00000 -0.00000 0.00000 1.78487 A8 1.96074 -0.00000 0.00001 -0.00001 -0.00000 1.96074 A9 2.01031 0.00000 -0.00000 0.00001 0.00000 2.01031 A10 2.12147 -0.00000 0.00000 -0.00001 -0.00001 2.12146 A11 2.15138 0.00000 0.00000 0.00000 0.00001 2.15139 A12 1.92853 -0.00000 0.00000 -0.00001 -0.00000 1.92853 A13 2.14610 0.00000 0.00000 0.00000 0.00001 2.14611 A14 2.20849 -0.00000 -0.00000 0.00000 -0.00000 2.20849 A15 1.96959 -0.00000 -0.00000 -0.00001 -0.00001 1.96957 A16 1.89740 0.00000 0.00003 -0.00000 0.00002 1.89742 A17 1.85883 0.00000 -0.00001 0.00001 -0.00000 1.85882 A18 1.92876 0.00000 0.00000 0.00001 0.00001 1.92877 A19 1.91193 -0.00000 -0.00001 -0.00000 -0.00001 1.91192 A20 1.89479 -0.00000 -0.00001 -0.00000 -0.00001 1.89478 A21 1.91747 -0.00000 -0.00000 -0.00001 -0.00001 1.91746 A22 1.92578 0.00000 0.00001 -0.00000 0.00001 1.92579 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90649 0.00000 -0.00000 0.00000 0.00000 1.90650 A25 1.91536 0.00000 -0.00001 0.00001 0.00000 1.91537 A26 1.92641 -0.00000 -0.00000 -0.00000 -0.00000 1.92641 A27 1.94731 0.00000 0.00000 0.00000 0.00000 1.94731 A28 1.92806 0.00000 0.00000 0.00002 0.00002 1.92808 A29 1.88425 -0.00000 -0.00001 -0.00001 -0.00002 1.88424 A30 1.91072 -0.00000 -0.00000 -0.00001 -0.00001 1.91071 A31 1.90195 0.00000 0.00001 -0.00000 0.00001 1.90196 A32 1.89033 0.00000 -0.00000 -0.00000 -0.00000 1.89033 A33 1.92486 -0.00000 -0.00002 -0.00001 -0.00002 1.92483 A34 1.92573 0.00000 0.00001 -0.00000 0.00001 1.92574 A35 1.93107 0.00000 0.00001 0.00001 0.00002 1.93108 A36 1.89621 0.00000 0.00000 -0.00000 -0.00000 1.89621 A37 1.89603 -0.00000 -0.00000 -0.00000 -0.00001 1.89602 A38 1.88905 -0.00000 -0.00000 0.00000 0.00000 1.88905 A39 1.98191 -0.00000 -0.00000 0.00000 -0.00000 1.98191 A40 2.14365 0.00000 0.00001 0.00001 0.00002 2.14367 A41 2.15732 -0.00000 -0.00001 -0.00001 -0.00002 2.15730 A42 1.92821 -0.00000 0.00001 -0.00001 0.00000 1.92821 A43 2.10554 -0.00000 -0.00002 -0.00001 -0.00003 2.10551 A44 2.24916 0.00000 0.00001 0.00002 0.00003 2.24919 A45 1.98954 0.00000 -0.00002 0.00001 -0.00001 1.98954 A46 2.08870 -0.00000 0.00000 -0.00001 -0.00000 2.08869 A47 2.20485 -0.00000 0.00002 -0.00001 0.00001 2.20486 A48 2.11527 -0.00000 -0.00000 0.00000 -0.00000 2.11527 A49 2.09351 0.00000 0.00002 -0.00000 0.00002 2.09353 A50 2.07440 -0.00000 -0.00001 -0.00000 -0.00001 2.07438 A51 2.10889 0.00000 0.00001 0.00000 0.00001 2.10890 A52 2.09868 0.00000 0.00001 0.00000 0.00001 2.09869 A53 2.07547 -0.00000 -0.00002 -0.00000 -0.00002 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 0.00000 2.09041 A55 2.09912 0.00000 -0.00000 0.00000 -0.00000 2.09912 A56 2.09362 0.00000 -0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09553 0.00000 0.00001 0.00000 0.00001 2.09554 A59 2.09350 0.00000 -0.00001 -0.00000 -0.00001 2.09349 A60 2.09018 -0.00000 0.00000 0.00000 0.00001 2.09018 A61 2.09355 0.00000 -0.00000 0.00000 0.00000 2.09355 A62 2.09945 -0.00000 -0.00000 -0.00000 -0.00001 2.09945 A63 2.10896 -0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08301 0.00000 0.00001 0.00000 0.00001 2.08302 A65 2.09119 -0.00000 -0.00002 -0.00000 -0.00002 2.09117 A66 2.10003 -0.00000 -0.00000 -0.00000 -0.00001 2.10002 A67 2.14142 0.00000 -0.00000 0.00001 0.00001 2.14143 A68 2.04166 -0.00000 0.00001 -0.00001 -0.00000 2.04166 A69 2.09505 0.00000 -0.00000 0.00001 0.00000 2.09505 A70 2.08684 -0.00000 -0.00001 -0.00001 -0.00002 2.08683 A71 2.10129 0.00000 0.00001 0.00000 0.00001 2.10131 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07631 0.00000 -0.00000 0.00000 0.00000 2.07632 A74 2.13716 -0.00000 -0.00000 -0.00000 -0.00001 2.13716 A75 2.06195 0.00000 0.00000 0.00000 0.00001 2.06196 A76 2.10150 -0.00000 -0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 -0.00000 -0.00000 0.00000 -0.00000 2.11973 A78 2.08272 0.00000 -0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 -0.00000 -0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 0.00000 -0.00000 0.00001 0.00000 2.08312 A82 2.05225 -0.00000 0.00001 -0.00001 -0.00000 2.05224 A83 2.14782 0.00000 -0.00000 0.00000 0.00000 2.14782 A84 3.14134 0.00000 0.00001 0.00001 0.00001 3.14135 A85 3.14207 -0.00000 -0.00001 0.00000 -0.00001 3.14206 D1 0.00101 -0.00000 0.00001 -0.00001 -0.00000 0.00101 D2 3.11680 -0.00000 -0.00002 -0.00001 -0.00002 3.11677 D3 0.00667 0.00000 -0.00002 0.00000 -0.00001 0.00665 D4 -3.11231 0.00000 -0.00002 -0.00001 -0.00003 -3.11234 D5 1.27948 -0.00000 -0.00008 0.00005 -0.00003 1.27945 D6 -0.82356 -0.00000 -0.00009 0.00005 -0.00003 -0.82359 D7 -2.92265 0.00000 -0.00009 0.00006 -0.00003 -2.92269 D8 0.00154 0.00000 -0.00004 0.00013 0.00009 0.00163 D9 3.11608 0.00000 -0.00006 0.00013 0.00008 3.11616 D10 -0.00237 -0.00000 0.00004 -0.00013 -0.00009 -0.00246 D11 -3.13258 -0.00000 0.00001 -0.00006 -0.00005 -3.13263 D12 -3.11398 -0.00000 0.00006 -0.00013 -0.00008 -3.11405 D13 0.03900 -0.00000 0.00002 -0.00006 -0.00004 0.03896 D14 -1.55639 0.00000 -0.00011 0.00001 -0.00010 -1.55649 D15 2.58063 -0.00000 -0.00013 0.00001 -0.00013 2.58050 D16 0.54203 -0.00000 -0.00013 0.00001 -0.00012 0.54191 D17 1.55226 0.00000 -0.00012 0.00001 -0.00012 1.55214 D18 -0.59392 -0.00000 -0.00015 0.00001 -0.00014 -0.59406 D19 -2.63251 -0.00000 -0.00014 0.00001 -0.00014 -2.63265 D20 -0.00026 -0.00000 0.00003 -0.00009 -0.00006 -0.00033 D21 3.13369 -0.00000 0.00001 -0.00004 -0.00003 3.13366 D22 -0.00109 0.00000 -0.00001 0.00002 0.00001 -0.00108 D23 -3.13490 -0.00000 0.00001 -0.00003 -0.00002 -3.13492 D24 0.00203 0.00000 -0.00002 0.00007 0.00005 0.00208 D25 3.13173 0.00000 0.00002 -0.00001 0.00001 3.13174 D26 -0.00845 0.00000 0.00001 0.00001 0.00001 -0.00844 D27 -3.12400 0.00000 0.00003 0.00001 0.00004 -3.12397 D28 0.01391 -0.00000 -0.00002 -0.00001 -0.00003 0.01388 D29 3.14154 -0.00000 0.00002 -0.00001 0.00001 3.14155 D30 0.92774 -0.00000 -0.00017 0.00009 -0.00008 0.92766 D31 3.04240 0.00000 -0.00016 0.00009 -0.00007 3.04234 D32 -1.12665 -0.00000 -0.00017 0.00009 -0.00007 -1.12672 D33 3.05634 -0.00000 -0.00013 0.00009 -0.00004 3.05630 D34 -1.11217 0.00000 -0.00012 0.00008 -0.00004 -1.11221 D35 1.00196 0.00000 -0.00013 0.00009 -0.00004 1.00192 D36 -1.13995 -0.00000 -0.00015 0.00009 -0.00006 -1.14001 D37 0.97472 0.00000 -0.00014 0.00008 -0.00005 0.97467 D38 3.08885 -0.00000 -0.00014 0.00009 -0.00005 3.08880 D39 -1.05736 0.00000 -0.00002 0.00000 -0.00002 -1.05738 D40 1.07237 -0.00000 -0.00002 0.00000 -0.00002 1.07235 D41 3.13640 0.00000 -0.00003 0.00001 -0.00002 3.13638 D42 3.11622 0.00000 -0.00002 0.00001 -0.00001 3.11621 D43 -1.03724 -0.00000 -0.00002 0.00001 -0.00001 -1.03725 D44 1.02679 0.00000 -0.00003 0.00001 -0.00002 1.02677 D45 1.00882 -0.00000 -0.00001 -0.00000 -0.00001 1.00880 D46 3.13855 -0.00000 -0.00001 -0.00000 -0.00002 3.13853 D47 -1.08061 -0.00000 -0.00002 0.00000 -0.00002 -1.08063 D48 -0.01119 0.00000 -0.00003 0.00001 -0.00002 -0.01122 D49 -3.13956 0.00000 -0.00002 -0.00002 -0.00003 -3.13960 D50 2.07121 -0.00000 -0.00004 0.00000 -0.00004 2.07117 D51 -1.05716 -0.00000 -0.00002 -0.00002 -0.00005 -1.05721 D52 -2.10989 -0.00000 -0.00005 0.00001 -0.00004 -2.10992 D53 1.04493 -0.00000 -0.00003 -0.00001 -0.00004 1.04489 D54 1.00814 0.00000 -0.00005 0.00000 -0.00005 1.00809 D55 3.10311 0.00000 -0.00005 -0.00000 -0.00006 3.10306 D56 -1.09003 0.00000 -0.00004 0.00001 -0.00004 -1.09007 D57 -1.13156 -0.00000 -0.00005 -0.00001 -0.00006 -1.13162 D58 0.96341 -0.00000 -0.00005 -0.00002 -0.00007 0.96334 D59 3.05345 -0.00000 -0.00004 -0.00001 -0.00005 3.05340 D60 3.08709 0.00000 -0.00006 -0.00000 -0.00006 3.08703 D61 -1.10113 -0.00000 -0.00006 -0.00001 -0.00007 -1.10119 D62 0.98891 0.00000 -0.00005 -0.00000 -0.00005 0.98886 D63 2.36262 0.00000 0.00012 -0.00005 0.00006 2.36268 D64 -0.80738 0.00000 0.00009 -0.00005 0.00004 -0.80734 D65 -1.76945 0.00000 0.00012 -0.00005 0.00007 -1.76937 D66 1.34374 0.00000 0.00009 -0.00005 0.00005 1.34379 D67 0.30231 -0.00000 0.00013 -0.00005 0.00007 0.30239 D68 -2.86768 -0.00000 0.00010 -0.00005 0.00005 -2.86763 D69 -0.01287 -0.00000 0.00003 0.00000 0.00003 -0.01285 D70 -3.13941 -0.00000 -0.00002 0.00001 -0.00001 -3.13942 D71 3.10373 0.00000 0.00003 0.00001 0.00004 3.10377 D72 -0.02281 0.00000 -0.00002 0.00002 0.00000 -0.02280 D73 2.86869 0.00000 0.00031 0.00016 0.00046 2.86915 D74 -0.27405 0.00000 0.00031 0.00015 0.00046 -0.27359 D75 -0.28874 0.00000 0.00035 0.00015 0.00050 -0.28823 D76 2.85171 0.00000 0.00036 0.00014 0.00050 2.85221 D77 3.13038 -0.00000 0.00003 -0.00000 0.00002 3.13040 D78 -0.02990 0.00000 0.00004 0.00000 0.00004 -0.02986 D79 -0.01008 -0.00000 0.00002 0.00000 0.00002 -0.01005 D80 3.11283 0.00000 0.00003 0.00001 0.00004 3.11287 D81 -3.13353 0.00000 -0.00002 0.00000 -0.00002 -3.13355 D82 -0.00060 0.00000 -0.00003 0.00000 -0.00003 -0.00063 D83 0.00694 -0.00000 -0.00002 -0.00000 -0.00002 0.00692 D84 3.13987 -0.00000 -0.00003 -0.00000 -0.00003 3.13985 D85 0.00632 -0.00000 -0.00001 -0.00000 -0.00001 0.00631 D86 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D87 -3.11683 -0.00000 -0.00002 -0.00001 -0.00003 -3.11686 D88 0.01532 -0.00000 -0.00001 -0.00000 -0.00001 0.01531 D89 3.13880 0.00000 -0.00000 0.00001 0.00000 3.13881 D90 0.00068 0.00000 -0.00001 0.00000 -0.00000 0.00068 D91 0.00662 0.00000 -0.00002 0.00000 -0.00001 0.00660 D92 -3.13150 -0.00000 -0.00002 -0.00000 -0.00002 -3.13152 D93 3.14130 -0.00000 0.00001 -0.00001 -0.00000 3.14130 D94 0.00344 -0.00000 0.00000 -0.00001 -0.00000 0.00344 D95 -0.00377 -0.00000 0.00001 -0.00000 0.00001 -0.00376 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13300 0.00000 0.00001 0.00000 0.00001 -3.13299 D99 3.13773 0.00000 0.00001 0.00000 0.00001 3.13774 D100 0.00484 0.00000 0.00002 -0.00000 0.00002 0.00486 D101 -3.12884 -0.00000 0.00001 -0.00001 0.00000 -3.12884 D102 0.01317 -0.00000 0.00001 -0.00002 -0.00001 0.01316 D103 0.00027 0.00000 -0.00000 0.00002 0.00001 0.00028 D104 -3.14091 0.00000 -0.00001 0.00000 -0.00000 -3.14091 D105 -0.01003 0.00000 -0.00002 0.00002 -0.00001 -0.01004 D106 3.12930 0.00000 -0.00001 0.00000 -0.00001 3.12929 D107 -3.13882 -0.00000 -0.00001 -0.00000 -0.00001 -3.13883 D108 0.00051 -0.00000 0.00000 -0.00002 -0.00002 0.00050 D109 3.14082 -0.00000 0.00001 -0.00001 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00119 0.00000 0.00001 0.00000 0.00001 -0.00118 D112 3.14031 0.00000 0.00000 0.00001 0.00002 3.14033 D113 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 -0.00000 -0.00001 0.00000 -0.00000 0.00049 D115 0.00066 -0.00000 0.00000 -0.00001 -0.00001 0.00065 D116 -3.14101 -0.00000 0.00000 -0.00001 -0.00001 -3.14102 D117 0.00012 0.00000 -0.00000 0.00001 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00001 0.00001 -3.14081 D119 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D120 0.00086 0.00000 0.00001 -0.00000 0.00000 0.00086 D121 3.13866 0.00000 0.00001 -0.00001 0.00001 3.13866 D122 -0.00071 0.00000 0.00000 0.00001 0.00001 -0.00070 D123 -0.00358 0.00000 0.00001 -0.00000 0.00000 -0.00358 D124 3.14023 0.00000 -0.00000 0.00001 0.00001 3.14024 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001935 0.000006 NO RMS Displacement 0.000313 0.000004 NO Predicted change in Energy=-3.408302D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965527 7.978802 6.698462 2 9 0 -1.994875 10.816556 2.790186 3 9 0 2.389870 9.347640 -0.042746 4 8 0 1.083806 8.428491 4.478945 5 7 0 1.111257 11.213303 5.091448 6 7 0 2.123811 10.940008 5.942244 7 7 0 2.684326 12.647301 4.567295 8 7 0 -0.489123 7.380164 6.492122 9 7 0 3.766152 4.200951 11.973213 10 6 0 3.039699 11.824737 5.587966 11 6 0 1.463058 12.228772 4.281417 12 6 0 -0.109869 10.438833 5.113623 13 6 0 -0.053415 9.196270 4.181807 14 6 0 -1.352435 8.343967 4.379121 15 6 0 -1.369077 7.118772 3.455460 16 6 0 -1.475029 7.895259 5.809725 17 6 0 -2.183659 7.277470 8.053829 18 6 0 -0.863924 7.030573 7.771973 19 6 0 2.981252 4.682954 11.262867 20 6 0 0.123810 6.434261 8.681972 21 6 0 -0.110432 6.363768 10.063682 22 6 0 0.820164 5.788135 10.913040 23 6 0 2.016501 5.274718 10.390359 24 6 0 2.266111 5.346555 9.012752 25 6 0 1.325727 5.921587 8.172194 26 6 0 0.070924 9.646305 2.730040 27 6 0 1.187483 9.285935 1.973631 28 6 0 1.301718 9.711062 0.658714 29 6 0 0.337344 10.494554 0.043790 30 6 0 -0.781221 10.861213 0.785646 31 6 0 -0.893309 10.436244 2.099776 32 1 0 3.996281 11.881388 6.090266 33 1 0 0.807228 12.628727 3.520753 34 1 0 0.900327 7.982308 5.329517 35 1 0 -2.211059 8.978564 4.143421 36 1 0 -2.733854 7.069671 8.960356 37 1 0 -1.020540 6.777312 10.485536 38 1 0 0.631045 5.741054 11.980033 39 1 0 3.191188 4.949589 8.608530 40 1 0 1.514298 5.970408 7.105645 41 1 0 1.960569 8.673600 2.420545 42 1 0 0.460239 10.807935 -0.986793 43 1 0 -1.568139 11.472254 0.357414 44 1 0 -0.941342 11.088137 4.835055 45 1 0 -0.252790 10.114879 6.145874 46 1 0 -0.488901 6.497088 3.635052 47 1 0 -2.264036 6.518214 3.637149 48 1 0 -1.370992 7.426725 2.407051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926423 0.000000 3 F 8.717677 5.423026 0.000000 4 O 4.639566 4.246533 4.795449 0.000000 5 N 5.446528 3.886035 5.610303 2.851507 0.000000 6 N 5.936495 5.187898 6.198914 3.087163 1.350486 7 N 7.632667 5.329603 5.676878 4.513073 2.192175 8 N 2.556075 5.270713 7.407029 2.761518 4.383613 9 N 9.349366 12.699750 13.144042 9.012831 10.177438 10 C 7.217144 5.847302 6.185726 4.073074 2.083092 11 C 6.596720 4.021868 5.278095 3.824263 1.345767 12 C 4.088796 3.015673 5.833314 2.422634 1.446183 13 C 4.036852 2.886382 4.882562 1.403940 2.500466 14 C 2.848641 3.008511 5.879211 2.439750 3.848413 15 C 3.715557 3.808914 5.597766 2.963025 5.059022 16 C 1.737359 4.233419 7.162282 2.933079 4.267812 17 C 1.714701 6.345605 9.526663 4.978049 5.926462 18 C 2.543285 6.358531 8.776435 4.073310 5.346194 19 C 8.189052 11.583145 12.244424 7.978154 9.177623 20 C 3.982953 7.642413 9.473305 4.750156 6.058561 21 C 4.699426 8.733968 10.830277 6.072773 7.052208 22 C 6.073973 9.959429 11.625976 6.959782 7.962922 23 C 6.764819 10.225739 11.206150 6.764689 8.010289 24 C 6.297197 9.316504 9.900810 5.608171 7.150458 25 C 4.981855 7.997071 8.964122 4.470256 6.126929 26 C 5.267730 2.375002 3.626989 2.359591 3.018944 27 C 6.424961 3.624496 2.348471 2.650011 3.666244 28 C 7.595305 4.078334 1.344693 4.035670 4.684243 29 C 7.843637 3.617406 2.352820 4.949386 5.156975 30 C 6.931153 2.343743 3.610119 4.799679 4.716500 31 C 5.610796 1.354530 4.068750 3.687885 3.684047 32 H 8.004177 6.922308 6.827464 4.795974 3.125274 33 H 6.778888 3.416061 5.095960 4.317014 2.136103 34 H 4.101079 4.781565 5.739694 0.977864 3.246614 35 H 2.845520 2.292640 6.231273 3.357274 4.114681 36 H 2.448745 7.256462 10.606486 6.041851 6.850038 37 H 4.423627 8.745469 11.361435 6.575241 7.301970 38 H 6.770364 10.821713 12.674705 7.980829 8.810716 39 H 7.122473 9.755495 9.738046 5.796317 7.478643 40 H 4.926284 7.377170 7.954359 3.623127 5.630931 41 H 6.561230 4.513805 2.589679 2.250733 3.782214 42 H 8.877107 4.504801 2.597530 5.993737 6.126432 43 H 7.373317 2.555469 4.509983 5.769257 5.445851 44 H 4.151816 2.316285 6.157860 3.361808 2.072334 45 H 3.496730 3.845497 6.772838 2.721956 2.044254 46 H 4.208757 4.651834 5.471670 2.629806 5.188862 47 H 3.463675 4.389253 6.573136 3.945355 5.962504 48 H 4.611241 3.467994 4.882162 3.364864 5.263623 6 7 8 9 10 6 N 0.000000 7 N 2.262634 0.000000 8 N 4.449975 6.443483 0.000000 9 N 9.191559 11.285335 7.632635 0.000000 10 C 1.321783 1.358187 5.746679 9.971019 0.000000 11 C 2.203601 1.322267 5.675141 11.354025 2.087130 12 C 2.434567 3.603239 3.376322 10.049313 3.473545 13 C 3.298496 4.421928 2.970798 10.012408 4.295751 14 C 4.611624 5.903350 2.477700 10.051604 5.733054 15 C 5.743362 6.944846 3.172375 10.365151 6.791980 16 C 4.715899 6.436285 1.304990 8.894182 5.989386 17 C 6.035501 8.042902 2.306713 7.760593 7.351298 18 C 5.249585 7.376155 1.378661 6.862564 6.556841 19 C 8.258023 10.409115 6.486790 1.163180 9.122115 20 C 5.639847 7.879637 2.462897 5.393199 6.865313 21 C 6.551340 8.803620 3.732627 4.832390 7.731594 22 C 7.276682 9.528470 4.877838 3.510265 8.350049 23 C 7.203662 9.418548 5.089922 2.592235 8.186126 24 C 6.382396 8.557914 4.252112 3.510963 7.368476 25 C 5.549249 7.750891 2.871197 4.833632 6.668067 26 C 4.025701 4.383076 4.427450 11.346490 4.661216 27 C 4.400291 4.501824 5.182638 11.510788 4.789534 28 C 5.486514 5.080365 6.532140 12.823909 5.637883 29 C 6.179131 5.532156 7.208569 13.916799 6.309517 30 C 5.919116 5.431483 6.690807 13.791278 6.212092 31 C 4.911349 4.876155 5.366162 12.572756 5.437272 32 H 2.101011 2.151113 6.367209 9.677351 1.081926 33 H 3.232458 2.149207 6.169033 12.297427 3.147014 34 H 3.258886 5.052306 1.909136 8.163964 4.405448 35 H 5.086662 6.132218 3.322099 10.947980 6.144744 36 H 6.905463 8.931160 3.350731 7.717314 8.204729 37 H 6.917838 9.121863 4.073473 5.635889 8.120852 38 H 8.106316 10.337354 5.835976 3.492973 9.147203 39 H 6.643304 8.708804 4.891990 3.494586 7.510953 40 H 5.140227 7.238307 2.525375 5.647570 6.237257 41 H 4.191135 4.574130 4.924602 10.701316 4.596383 42 H 7.127165 6.259212 8.281611 14.917877 7.135472 43 H 6.715960 6.098139 7.452793 14.705553 6.979620 44 H 3.262358 3.955775 4.086495 10.979396 4.118027 45 H 2.523993 4.187090 2.766660 9.224116 3.751715 46 H 5.647029 6.983092 2.990431 9.638602 6.681971 47 H 6.642208 7.932034 3.470468 10.546224 7.752063 48 H 6.087232 6.954615 4.179434 11.327282 6.993921 11 12 13 14 15 11 C 0.000000 12 C 2.523994 0.000000 13 C 3.392003 1.554166 0.000000 14 C 4.798777 2.543999 1.566143 0.000000 15 C 5.900449 3.918918 2.564087 1.534448 0.000000 16 C 5.454119 2.969510 2.522644 1.504326 2.481274 17 C 7.214224 4.789533 4.817912 3.915587 4.672657 18 C 6.679827 4.387671 4.270416 3.670843 4.346865 19 C 10.391579 8.972089 8.928641 8.920192 9.263594 20 C 7.398299 5.368828 5.283141 4.933640 5.478475 21 C 8.385030 6.411649 6.528612 6.146381 6.769255 22 C 9.266798 7.491808 7.595263 7.344696 7.885358 23 C 9.272774 7.683325 7.629498 7.543541 7.934450 24 C 8.390193 6.839575 6.598374 6.599158 6.873051 25 C 7.411989 5.641038 5.343105 5.237164 5.562626 26 C 3.318726 2.518384 1.524999 2.538012 2.998043 27 C 3.749948 3.587736 2.534544 3.622827 3.664480 28 C 4.414620 4.729529 3.809669 4.770210 4.655631 29 C 4.715107 5.089825 4.354472 5.125961 5.093847 30 C 4.373491 4.400058 3.851707 4.424463 4.634582 31 C 3.677659 3.114010 2.564724 3.127912 3.615226 32 H 3.132065 4.460411 5.220356 6.637027 7.642760 33 H 1.081058 2.859010 3.599925 4.874434 5.924540 34 H 4.409948 2.664888 1.923686 2.471637 3.067243 35 H 4.907344 2.736545 2.168938 1.093390 2.154309 36 H 8.131596 5.747513 5.877219 4.951754 5.671764 37 H 8.624254 6.564564 6.820827 6.312912 7.046987 38 H 10.102050 8.352584 8.556829 8.275458 8.863799 39 H 8.642733 7.296791 6.939569 7.074900 7.214950 40 H 6.866295 5.154891 4.627390 4.613662 4.791288 41 H 4.043465 3.828241 2.726052 3.862728 3.817732 42 H 5.547834 6.138106 5.438358 6.176566 6.057222 43 H 5.015802 5.080948 4.701114 5.099690 5.346992 44 H 2.718217 1.091120 2.189591 2.812000 4.223991 45 H 3.299830 1.091290 2.177418 2.732538 4.178645 46 H 6.089346 4.226961 2.788220 2.170321 1.092453 47 H 6.849583 4.710803 3.515036 2.171385 1.092992 48 H 5.882580 4.241316 2.831441 2.175026 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433068 0.000000 18 C 2.229697 1.371897 0.000000 19 C 7.740420 6.611032 5.699389 0.000000 20 C 3.597305 2.535740 1.469457 4.230020 0.000000 21 C 4.722684 3.028636 2.502860 3.717753 1.403197 22 C 5.979273 4.406378 3.774402 2.452367 2.424883 23 C 6.327735 5.206893 4.270342 1.429055 2.800966 24 C 5.545395 4.944535 3.764647 2.452511 2.425278 25 C 4.161836 3.764070 2.486886 3.718498 1.402609 26 C 3.865307 6.247980 5.756482 10.291453 6.763543 27 C 4.872225 7.236528 6.551008 10.521167 7.366498 28 C 6.127020 8.529826 7.904016 11.855411 8.746288 29 C 6.579289 8.992542 8.553772 12.908626 9.547238 30 C 5.875340 8.224143 7.968024 12.731820 9.097744 31 C 4.534173 6.862478 6.616137 11.492380 7.770180 32 H 6.775187 7.952565 7.069663 8.922081 7.168275 33 H 5.731824 7.624311 7.225298 11.304955 8.091764 34 H 2.424973 4.174882 3.159742 7.100748 3.773378 35 H 2.119400 4.264476 4.333108 9.803003 5.702941 36 H 3.491806 1.080596 2.215947 6.607602 2.940661 37 H 4.829034 2.741569 2.729852 4.583112 2.163346 38 H 6.866502 5.069341 4.648178 2.675326 3.408083 39 H 6.187396 5.883512 4.634032 2.675943 3.408585 40 H 3.784249 4.035140 2.687728 4.592601 2.152539 41 H 4.888321 7.131457 6.270173 9.754676 6.898824 42 H 7.643403 10.059186 9.630049 13.925698 10.617308 43 H 6.521599 8.786915 8.671801 13.627929 9.876352 44 H 3.380721 5.140529 5.009521 9.885843 6.131222 45 H 2.556086 3.926759 3.539862 8.133170 4.485596 46 H 2.767045 4.796540 4.188002 8.574183 5.084364 47 H 2.690516 4.482186 4.395406 9.435720 5.582033 48 H 3.436355 5.706908 5.403373 10.241864 6.526411 21 22 23 24 25 21 C 0.000000 22 C 1.385197 0.000000 23 C 2.411761 1.402859 0.000000 24 C 2.790543 2.428343 1.401880 0.000000 25 C 2.415741 2.790276 2.411610 1.386189 0.000000 26 C 8.036806 9.077904 9.031973 7.923331 6.713055 27 C 8.698998 9.606382 9.360473 8.138266 7.054087 28 C 10.082260 10.989652 10.719001 9.474646 8.415051 29 C 10.847218 11.854286 11.709729 10.519711 9.378693 30 C 10.332421 11.439610 11.458040 10.362575 9.132373 31 C 8.978962 10.110120 10.190295 9.147464 7.885462 32 H 7.943378 8.394915 8.127633 7.364676 6.854597 33 H 9.105038 10.071731 10.135841 9.236905 8.178659 34 H 5.104275 5.999712 5.847137 4.730621 3.536714 35 H 6.804358 8.074336 8.403272 7.546318 6.171303 36 H 2.932230 4.252806 5.275665 5.288811 4.291794 37 H 1.085024 2.132938 3.389759 3.875337 3.404230 38 H 2.147082 1.084645 2.159634 3.410839 3.874894 39 H 3.875314 3.411111 2.158822 1.084779 2.148281 40 H 3.397715 3.874443 3.394929 2.142772 1.084191 41 H 8.248751 9.041510 8.664494 7.390519 6.407656 42 H 11.924315 12.920293 12.746687 11.535976 10.416934 43 H 11.064953 12.224338 12.325546 11.275661 10.012750 44 H 7.095676 8.254383 8.567735 7.791449 6.555101 45 H 5.425894 6.526701 6.825870 6.107436 4.917458 46 H 6.441141 7.428686 7.307900 6.150892 4.920340 47 H 6.779542 7.936240 8.091671 7.126859 5.814551 48 H 7.832170 8.935211 8.935292 7.822461 6.540230 26 27 28 29 30 26 C 0.000000 27 C 1.395968 0.000000 28 C 2.410277 1.386646 0.000000 29 C 2.829566 2.430593 1.386365 0.000000 30 C 2.445980 2.787222 2.382770 1.391394 0.000000 31 C 1.396775 2.380928 2.724094 2.396870 1.385677 32 H 5.629844 5.618933 6.439933 7.202153 7.211399 33 H 3.172099 3.703031 4.116862 4.106673 3.623271 34 H 3.195947 3.611631 4.996610 5.879392 5.635820 35 H 2.766039 4.043829 5.001933 5.059601 4.106514 36 H 7.302237 8.312824 9.601044 10.033306 9.220328 37 H 8.340871 9.144456 10.515046 11.166548 10.527268 38 H 10.056197 10.630329 12.015948 12.851300 12.390513 39 H 8.145663 8.175611 9.457341 10.594613 10.579454 40 H 5.894189 6.118586 7.456581 8.468938 8.314552 41 H 2.147719 1.082750 2.148130 3.405833 3.869879 42 H 3.913540 3.407268 2.149165 1.084164 2.164626 43 H 3.413205 3.871124 3.380629 2.164515 1.084432 44 H 2.744932 3.995945 4.936544 4.994357 4.058922 45 H 3.462986 4.491008 5.717384 6.142299 5.437674 46 H 3.324157 3.653526 4.732286 5.436872 5.220168 47 H 4.007473 4.726580 5.637371 5.957406 5.402911 48 H 2.666455 3.192227 3.926609 4.232611 3.843500 31 32 33 34 35 31 C 0.000000 32 H 6.474607 0.000000 33 H 3.117368 4.163048 0.000000 34 H 4.435106 5.036516 4.986933 0.000000 35 H 2.835098 7.123739 4.777181 3.475640 0.000000 36 H 7.860597 8.756983 8.545855 5.217583 5.207692 37 H 9.150133 8.398719 9.278361 5.632608 6.818010 38 H 11.044815 9.149747 10.910109 7.023182 8.942679 39 H 9.441948 7.418872 9.515140 5.019696 8.084189 40 H 7.127341 6.490834 7.595038 2.753058 5.630458 41 H 3.369633 5.282128 4.264233 3.172399 4.523691 42 H 3.390746 7.983775 4.873773 6.933515 6.066426 43 H 2.136478 7.999735 4.121470 6.557047 4.578830 44 H 2.812298 5.156057 2.675501 3.644505 2.557506 45 H 4.109068 4.601984 3.786070 2.558120 3.022556 46 H 4.247066 7.425336 6.268174 2.647083 3.063003 47 H 4.426440 8.600755 6.839925 3.875677 2.512457 48 H 3.062647 7.887820 5.748548 3.742776 2.475660 36 37 38 39 40 36 H 0.000000 37 H 2.312378 0.000000 38 H 4.712347 2.456641 0.000000 39 H 6.302750 4.960078 4.306713 0.000000 40 H 4.763941 4.301181 4.959072 2.472387 0.000000 41 H 8.208490 8.804941 10.087182 7.326243 5.427390 42 H 11.096064 12.249611 13.922681 11.569292 9.486847 43 H 9.734076 11.176815 13.144137 11.544577 9.236360 44 H 6.031524 7.107561 9.061700 8.306545 6.113665 45 H 4.832212 5.528242 7.344993 6.678764 4.606561 46 H 5.807455 6.876794 8.453672 6.377562 4.041685 47 H 5.372278 6.965186 8.865054 7.545508 5.158136 48 H 6.703035 8.112118 9.924294 8.087523 5.702853 41 42 43 44 45 41 H 0.000000 42 H 4.291426 0.000000 43 H 4.953863 2.522406 0.000000 44 H 4.481175 5.994736 4.537586 0.000000 45 H 4.566653 7.201644 6.089243 1.771886 0.000000 46 H 3.494586 6.391066 6.054745 4.766806 4.410033 47 H 4.896233 6.870533 5.981927 4.905986 4.824397 48 H 3.557271 5.128759 4.539404 4.414265 4.738707 46 47 48 46 H 0.000000 47 H 1.775262 0.000000 48 H 1.774907 1.770892 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2293906 0.0722121 0.0655458 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1915871233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000322 -0.000069 0.000120 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2822 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3135 1506. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 5 cycles NFock= 5 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 0.000002039 0.000002535 -0.000001401 2 9 -0.000000968 0.000002235 0.000001973 3 9 -0.000002198 0.000000741 0.000001631 4 8 -0.000004469 -0.000000281 0.000007616 5 7 0.000006897 -0.000009186 -0.000004083 6 7 -0.000006204 0.000004659 0.000004091 7 7 0.000001139 -0.000003656 0.000000070 8 7 0.000003489 -0.000002695 0.000003274 9 7 0.000000820 -0.000003165 0.000000308 10 6 0.000003853 -0.000000401 -0.000003115 11 6 -0.000001250 0.000008807 0.000003920 12 6 -0.000000885 0.000003756 0.000001857 13 6 -0.000000855 -0.000008400 0.000002126 14 6 0.000002652 0.000006337 0.000000414 15 6 -0.000001206 -0.000000138 -0.000001096 16 6 -0.000004262 -0.000001050 -0.000000444 17 6 0.000000159 -0.000004033 0.000003991 18 6 -0.000000699 0.000004304 -0.000005946 19 6 -0.000002977 0.000000450 -0.000003425 20 6 -0.000000441 -0.000000669 -0.000000002 21 6 0.000000745 -0.000001483 0.000002684 22 6 -0.000003007 0.000000082 0.000000294 23 6 0.000002436 -0.000002614 -0.000001633 24 6 0.000000458 -0.000001816 0.000000220 25 6 -0.000000538 -0.000000762 -0.000001287 26 6 -0.000000595 0.000001569 -0.000000788 27 6 -0.000001552 0.000000811 0.000000677 28 6 0.000003727 -0.000000289 -0.000003366 29 6 -0.000001417 0.000001139 0.000001570 30 6 -0.000000363 0.000001411 0.000000404 31 6 0.000003335 -0.000001731 -0.000000139 32 1 0.000000711 -0.000001767 0.000000381 33 1 0.000001072 -0.000000479 0.000000534 34 1 0.000001190 0.000003609 -0.000009700 35 1 0.000000190 0.000000012 -0.000000012 36 1 -0.000000899 0.000000862 -0.000000328 37 1 0.000000174 -0.000000475 -0.000000437 38 1 -0.000000102 -0.000001073 -0.000000595 39 1 -0.000000655 -0.000001170 -0.000001356 40 1 -0.000000404 -0.000000336 -0.000000476 41 1 0.000000039 -0.000000024 -0.000000141 42 1 0.000000037 0.000001197 0.000000073 43 1 0.000000460 0.000001285 0.000000830 44 1 0.000000927 0.000000514 0.000001259 45 1 0.000000763 -0.000000959 -0.000000636 46 1 -0.000000506 0.000000108 0.000000004 47 1 -0.000000386 0.000001486 0.000000373 48 1 -0.000000477 0.000000743 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009700 RMS 0.000002648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010259 RMS 0.000001173 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.10D-09 DEPred=-3.41D-09 R= 9.10D-01 Trust test= 9.10D-01 RLast= 1.09D-03 DXMaxT set to 7.47D-02 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00182 0.00239 0.00311 0.00373 0.00690 Eigenvalues --- 0.00868 0.00958 0.01311 0.01501 0.01623 Eigenvalues --- 0.01793 0.01886 0.02043 0.02067 0.02086 Eigenvalues --- 0.02128 0.02138 0.02173 0.02173 0.02183 Eigenvalues --- 0.02189 0.02202 0.02205 0.02209 0.02228 Eigenvalues --- 0.02235 0.02255 0.02259 0.02274 0.02431 Eigenvalues --- 0.02474 0.02481 0.03081 0.03824 0.04546 Eigenvalues --- 0.04609 0.04883 0.05195 0.05454 0.05544 Eigenvalues --- 0.05604 0.05942 0.06187 0.06575 0.06962 Eigenvalues --- 0.07347 0.08447 0.08517 0.09630 0.12659 Eigenvalues --- 0.14966 0.15640 0.15719 0.15943 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16030 0.16060 0.16170 0.16823 0.18467 Eigenvalues --- 0.18993 0.19570 0.20603 0.22024 0.22258 Eigenvalues --- 0.22713 0.22910 0.23175 0.23459 0.23824 Eigenvalues --- 0.24003 0.24598 0.24830 0.24972 0.25014 Eigenvalues --- 0.25059 0.25157 0.25725 0.25791 0.27134 Eigenvalues --- 0.27702 0.28670 0.29250 0.29477 0.30705 Eigenvalues --- 0.31235 0.33288 0.34073 0.34462 0.34534 Eigenvalues --- 0.34576 0.34698 0.34781 0.34889 0.35327 Eigenvalues --- 0.35415 0.35449 0.35479 0.35486 0.35494 Eigenvalues --- 0.35669 0.35858 0.35946 0.36089 0.36356 Eigenvalues --- 0.39735 0.39978 0.41057 0.41645 0.42337 Eigenvalues --- 0.42933 0.43677 0.45373 0.46169 0.46562 Eigenvalues --- 0.46687 0.46781 0.46937 0.47566 0.47663 Eigenvalues --- 0.47806 0.48032 0.49641 0.51250 0.52156 Eigenvalues --- 0.52919 0.54014 0.55151 0.56899 0.59281 Eigenvalues --- 0.63061 0.67190 1.26291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.38533177D-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: 1.19589 -0.19589 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28313 -0.00000 -0.00000 -0.00001 -0.00001 3.28312 R2 3.24032 0.00000 -0.00000 0.00000 -0.00000 3.24032 R3 2.55969 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54110 -0.00000 -0.00000 -0.00000 -0.00001 2.54110 R5 2.65306 -0.00000 -0.00000 -0.00001 -0.00001 2.65305 R6 1.84789 -0.00001 -0.00000 -0.00002 -0.00002 1.84788 R7 2.55205 -0.00000 -0.00000 -0.00001 -0.00001 2.55204 R8 2.54313 0.00000 0.00000 0.00000 0.00001 2.54314 R9 2.73289 0.00000 -0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 -0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 -0.00000 -0.00000 -0.00000 -0.00000 2.49872 R13 2.46607 0.00000 0.00000 0.00000 0.00001 2.46608 R14 2.60529 -0.00000 0.00000 -0.00000 -0.00000 2.60529 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 -0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R18 2.93695 0.00000 0.00000 0.00001 0.00001 2.93696 R19 2.06192 -0.00000 -0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95958 -0.00000 -0.00000 -0.00002 -0.00002 2.95956 R22 2.88183 0.00000 0.00001 0.00000 0.00001 2.88184 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 -0.00000 0.00000 -0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R31 2.77687 0.00000 -0.00000 0.00000 0.00000 2.77687 R32 2.70052 -0.00000 -0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 -0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 -0.00000 -0.00000 -0.00000 2.05040 R37 2.65102 0.00000 0.00000 0.00000 0.00001 2.65102 R38 2.04968 -0.00000 0.00000 -0.00000 0.00000 2.04968 R39 2.64917 -0.00000 -0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 -0.00000 0.00000 -0.00000 2.04882 R43 2.63800 0.00000 -0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04610 0.00000 -0.00000 0.00000 0.00000 2.04610 R47 2.61985 0.00000 -0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62936 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R50 2.61855 -0.00000 -0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56428 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85630 -0.00000 -0.00000 0.00000 0.00000 1.85630 A3 1.91336 -0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11187 -0.00000 -0.00000 0.00000 0.00000 2.11187 A5 2.25758 0.00000 -0.00000 0.00000 -0.00000 2.25758 A6 1.78771 0.00000 -0.00000 -0.00000 -0.00000 1.78771 A7 1.78487 0.00000 0.00000 0.00000 0.00000 1.78487 A8 1.96074 -0.00000 -0.00000 -0.00001 -0.00001 1.96074 A9 2.01031 -0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.12146 -0.00000 -0.00000 -0.00000 -0.00001 2.12145 A11 2.15139 0.00000 0.00000 0.00000 0.00000 2.15139 A12 1.92853 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 0.00000 -0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 -0.00000 0.00001 0.00000 1.96958 A16 1.89742 -0.00000 0.00000 -0.00001 -0.00000 1.89742 A17 1.85882 0.00000 -0.00000 0.00000 0.00000 1.85883 A18 1.92877 0.00000 0.00000 0.00000 0.00001 1.92878 A19 1.91192 -0.00000 -0.00000 -0.00001 -0.00001 1.91191 A20 1.89478 0.00000 -0.00000 0.00000 0.00000 1.89478 A21 1.91746 0.00000 -0.00000 0.00000 0.00000 1.91746 A22 1.92579 0.00000 0.00000 0.00000 0.00001 1.92580 A23 1.87216 -0.00000 -0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90649 A25 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92641 0.00000 -0.00000 -0.00001 -0.00001 1.92640 A27 1.94731 0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92808 0.00000 0.00000 0.00001 0.00001 1.92809 A29 1.88424 -0.00000 -0.00000 -0.00000 -0.00001 1.88423 A30 1.91071 -0.00000 -0.00000 -0.00001 -0.00001 1.91069 A31 1.90196 0.00000 0.00000 -0.00000 -0.00000 1.90196 A32 1.89033 0.00000 -0.00000 0.00001 0.00001 1.89034 A33 1.92483 0.00000 -0.00000 -0.00000 -0.00001 1.92483 A34 1.92574 -0.00000 0.00000 -0.00001 -0.00000 1.92574 A35 1.93108 0.00000 0.00000 0.00000 0.00001 1.93109 A36 1.89621 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Maximum Force 0.000010 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000625 0.000006 NO RMS Displacement 0.000109 0.000004 NO Predicted change in Energy=-1.394322D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965468 7.978946 6.698528 2 9 0 -1.994851 10.816563 2.790172 3 9 0 2.389848 9.347521 -0.042769 4 8 0 1.083837 8.428549 4.478975 5 7 0 1.111251 11.213391 5.091394 6 7 0 2.123792 10.940187 5.942230 7 7 0 2.684279 12.647412 4.567183 8 7 0 -0.489101 7.380173 6.492153 9 7 0 3.766068 4.200711 11.973180 10 6 0 3.039674 11.824898 5.587885 11 6 0 1.463002 12.228876 4.281357 12 6 0 -0.109856 10.438895 5.113606 13 6 0 -0.053390 9.196303 4.181822 14 6 0 -1.352396 8.344002 4.379156 15 6 0 -1.369037 7.118781 3.455526 16 6 0 -1.474996 7.895311 5.809767 17 6 0 -2.183625 7.277571 8.053886 18 6 0 -0.863903 7.030615 7.772011 19 6 0 2.981195 4.682778 11.262847 20 6 0 0.123811 6.434250 8.681997 21 6 0 -0.110490 6.363606 10.063691 22 6 0 0.820087 5.787922 10.913033 23 6 0 2.016468 5.274600 10.390355 24 6 0 2.266136 5.346586 9.012766 25 6 0 1.325770 5.921670 8.172224 26 6 0 0.070941 9.646296 2.730037 27 6 0 1.187486 9.285893 1.973624 28 6 0 1.301708 9.710974 0.658690 29 6 0 0.337332 10.494454 0.043756 30 6 0 -0.781223 10.861143 0.785614 31 6 0 -0.893297 10.436216 2.099758 32 1 0 3.996257 11.881583 6.090177 33 1 0 0.807163 12.628784 3.520677 34 1 0 0.900347 7.982344 5.329524 35 1 0 -2.211019 8.978592 4.143438 36 1 0 -2.733827 7.069819 8.960420 37 1 0 -1.020635 6.777065 10.485548 38 1 0 0.630919 5.740723 11.980011 39 1 0 3.191245 4.949695 8.608544 40 1 0 1.514391 5.970603 7.105689 41 1 0 1.960574 8.673570 2.420554 42 1 0 0.460216 10.807803 -0.986839 43 1 0 -1.568142 11.472176 0.357374 44 1 0 -0.941347 11.088175 4.835039 45 1 0 -0.252753 10.114955 6.145865 46 1 0 -0.488859 6.497104 3.635139 47 1 0 -2.263993 6.518227 3.637235 48 1 0 -1.370950 7.426699 2.407106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926400 0.000000 3 F 8.717654 5.423027 0.000000 4 O 4.639550 4.246527 4.795451 0.000000 5 N 5.446481 3.885996 5.610339 2.851518 0.000000 6 N 5.936455 5.187868 6.198999 3.087223 1.350482 7 N 7.632617 5.329543 5.676938 4.513092 2.192174 8 N 2.556074 5.270742 7.407025 2.761542 4.383699 9 N 9.349363 12.699815 13.144073 9.012883 10.177657 10 C 7.217105 5.847254 6.185785 4.073103 2.083089 11 C 6.596664 4.021816 5.278192 3.824305 1.345771 12 C 4.088746 3.015656 5.833337 2.422633 1.446181 13 C 4.036826 2.886382 4.882565 1.403934 2.500471 14 C 2.848640 3.008518 5.879189 2.439743 3.848407 15 C 3.715581 3.808928 5.597728 2.963027 5.059024 16 C 1.737354 4.233428 7.162270 2.933083 4.267832 17 C 1.714701 6.345611 9.526656 4.978056 5.926487 18 C 2.543279 6.358550 8.776431 4.073327 5.346266 19 C 8.189049 11.583202 12.244446 7.978200 9.177822 20 C 3.982949 7.642447 9.473310 4.750186 6.058684 21 C 4.699420 8.734056 10.830327 6.072846 7.052433 22 C 6.073966 9.959516 11.626026 6.959854 7.963163 23 C 6.764817 10.225791 11.206166 6.764732 8.010471 24 C 6.297198 9.316509 9.900783 5.608171 7.150547 25 C 4.981856 7.997061 8.964086 4.470241 6.126977 26 C 5.267709 2.375003 3.626989 2.359588 3.018947 27 C 6.424940 3.624496 2.348471 2.650012 3.666272 28 C 7.595285 4.078339 1.344690 4.035674 4.684271 29 C 7.843613 3.617407 2.352820 4.949385 5.156983 30 C 6.931128 2.343743 3.610119 4.799675 4.716490 31 C 5.610771 1.354532 4.068749 3.687880 3.684033 32 H 8.004141 6.922259 6.827522 4.795999 3.125269 33 H 6.778826 3.416001 5.096050 4.317043 2.136108 34 H 4.101062 4.781556 5.739674 0.977855 3.246668 35 H 2.845518 2.292639 6.231245 3.357263 4.114660 36 H 2.448739 7.256454 10.606478 6.041858 6.850049 37 H 4.423619 8.745596 11.361518 6.575341 7.302248 38 H 6.770355 10.821828 12.674781 7.980920 8.811008 39 H 7.122474 9.755469 9.737984 5.796285 7.478677 40 H 4.926292 7.377112 7.954273 3.623051 5.630873 41 H 6.561208 4.513803 2.589680 2.250734 3.782252 42 H 8.877083 4.504802 2.597531 5.993737 6.126439 43 H 7.373291 2.555468 4.509984 5.769252 5.445830 44 H 4.151741 2.316274 6.157902 3.361810 2.072332 45 H 3.496683 3.845495 6.772849 2.721941 2.044255 46 H 4.208776 4.651850 5.471640 2.629812 5.188872 47 H 3.463709 4.389265 6.573095 3.945355 5.962501 48 H 4.611265 3.468021 4.882115 3.364866 5.263626 6 7 8 9 10 6 N 0.000000 7 N 2.262634 0.000000 8 N 4.450093 6.443575 0.000000 9 N 9.191842 11.285646 7.632633 0.000000 10 C 1.321784 1.358185 5.746785 9.971352 0.000000 11 C 2.203602 1.322265 5.675231 11.354280 2.087129 12 C 2.434563 3.603236 3.376389 10.049451 3.473540 13 C 3.298529 4.421933 2.970825 10.012465 4.295762 14 C 4.611645 5.903341 2.477701 10.051603 5.733057 15 C 5.743405 6.944848 3.172337 10.365079 6.791997 16 C 4.715940 6.436306 1.304993 8.894182 5.989418 17 C 6.035536 8.042933 2.306718 7.760591 7.351340 18 C 5.249684 7.376241 1.378660 6.862566 6.556941 19 C 8.258285 10.409393 6.486787 1.163180 9.122417 20 C 5.640010 7.879788 2.462894 5.393201 6.865484 21 C 6.551607 8.803894 3.732645 4.832387 7.731888 22 C 7.276975 9.528778 4.877849 3.510264 8.350380 23 C 7.203902 9.418792 5.089920 2.592233 8.186395 24 C 6.382541 8.558044 4.252094 3.510964 7.368630 25 C 5.549345 7.750966 2.871172 4.833634 6.668161 26 C 4.025735 4.383074 4.427469 11.346544 4.661221 27 C 4.400362 4.501860 5.182646 11.510832 4.789575 28 C 5.486581 5.080402 6.532145 12.823952 5.637921 29 C 6.179168 5.532159 7.208576 13.916845 6.309525 30 C 5.919126 5.431457 6.690820 13.791331 6.212076 31 C 4.911354 4.876128 5.366182 12.572814 5.437253 32 H 2.101009 2.151114 6.367316 9.677731 1.081925 33 H 3.232459 2.149206 6.169108 12.297655 3.147012 34 H 3.258997 5.052369 1.909158 8.164022 4.405530 35 H 5.086659 6.132189 3.322110 10.947994 6.144727 36 H 6.905482 8.931178 3.350739 7.717327 8.204759 37 H 6.918146 9.122193 4.073508 5.635883 8.121197 38 H 8.106658 10.337730 5.835994 3.492971 9.147599 39 H 6.643394 8.708872 4.891961 3.494592 7.511043 40 H 5.140211 7.238261 2.525330 5.647569 6.237226 41 H 4.191229 4.574187 4.924602 10.701352 4.596446 42 H 7.127202 6.259215 8.281617 14.917922 7.135480 43 H 6.715952 6.098095 7.452808 14.705609 6.979586 44 H 3.262338 3.955772 4.086543 10.979525 4.118018 45 H 2.523974 4.187091 2.766733 9.224251 3.751709 46 H 5.647088 6.983108 2.990375 9.638503 6.682002 47 H 6.642243 7.932030 3.470411 10.546112 7.752076 48 H 6.087275 6.954614 4.179406 11.327211 6.993934 11 12 13 14 15 11 C 0.000000 12 C 2.523996 0.000000 13 C 3.392028 1.554171 0.000000 14 C 4.798779 2.543993 1.566134 0.000000 15 C 5.900467 3.918919 2.564084 1.534449 0.000000 16 C 5.454141 2.969523 2.522647 1.504327 2.481265 17 C 7.214242 4.789544 4.817916 3.915591 4.672653 18 C 6.679901 4.387719 4.270433 3.670841 4.346835 19 C 10.391809 8.972215 8.928691 8.920188 9.263524 20 C 7.398429 5.368910 5.283172 4.933637 5.478428 21 C 8.385265 6.411812 6.528692 6.146401 6.769201 22 C 9.267057 7.491975 7.595342 7.344710 7.885294 23 C 9.272978 7.683441 7.629544 7.543539 7.934387 24 C 8.390303 6.839620 6.598375 6.599138 6.872997 25 C 7.412053 5.641054 5.343090 5.237140 5.562581 26 C 3.318757 2.518393 1.525002 2.538002 2.998033 27 C 3.750025 3.587756 2.534548 3.622809 3.664453 28 C 4.414698 4.729551 3.809676 4.770194 4.655602 29 C 4.715148 5.089838 4.354475 5.125946 5.093823 30 C 4.373495 4.400061 3.851708 4.424453 4.634568 31 C 3.677655 3.114011 2.564726 3.127905 3.615219 32 H 3.132064 4.460404 5.220363 6.637030 7.642778 33 H 1.081057 2.859014 3.599944 4.874428 5.924544 34 H 4.410019 2.664916 1.923676 2.471609 3.067200 35 H 4.907321 2.736530 2.168925 1.093390 2.154310 36 H 8.131597 5.747510 5.877217 4.951754 5.671764 37 H 8.624540 6.564775 6.820941 6.312953 7.046940 38 H 10.102365 8.352789 8.556931 8.275482 8.863731 39 H 8.642791 7.296792 6.939539 7.074865 7.214894 40 H 6.866256 5.154823 4.627318 4.613618 4.791258 41 H 4.043558 3.828261 2.726053 3.862708 3.817701 42 H 5.547874 6.138119 5.438361 6.176551 6.057198 43 H 5.015782 5.080946 4.701114 5.099682 5.346984 44 H 2.718209 1.091120 2.189599 2.811988 4.223987 45 H 3.299828 1.091290 2.177414 2.732536 4.178645 46 H 6.089382 4.226964 2.788219 2.170320 1.092454 47 H 6.849591 4.710798 3.515029 2.171384 1.092992 48 H 5.882601 4.241323 2.831444 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433070 0.000000 18 C 2.229694 1.371899 0.000000 19 C 7.740419 6.611032 5.699391 0.000000 20 C 3.597303 2.535740 1.469458 4.230021 0.000000 21 C 4.722698 3.028620 2.502865 3.717751 1.403199 22 C 5.979282 4.406366 3.774404 2.452367 2.424884 23 C 6.327735 5.206895 4.270346 1.429053 2.800968 24 C 5.545383 4.944545 3.764648 2.452511 2.425279 25 C 4.161821 3.764084 2.486886 3.718498 1.402609 26 C 3.865308 6.247983 5.756494 10.291498 6.763569 27 C 4.872219 7.236527 6.551012 10.521202 7.366514 28 C 6.127015 8.529825 7.904020 11.855444 8.746303 29 C 6.579282 8.992538 8.553775 12.908663 9.547254 30 C 5.875337 8.224141 7.968031 12.731864 9.097765 31 C 4.534174 6.862479 6.616149 11.492429 7.770206 32 H 6.775220 7.952611 7.069768 8.922424 7.168458 33 H 5.731836 7.624322 7.225358 11.305159 8.091875 34 H 2.424967 4.174893 3.159764 7.100801 3.773417 35 H 2.119406 4.264485 4.333114 9.803014 5.702949 36 H 3.491806 1.080596 2.215957 6.607617 2.940674 37 H 4.829063 2.741538 2.729860 4.583108 2.163348 38 H 6.866516 5.069321 4.648181 2.675326 3.408084 39 H 6.187375 5.883526 4.634031 2.675947 3.408585 40 H 3.784223 4.035165 2.687730 4.592599 2.152539 41 H 4.888312 7.131453 6.270173 9.754703 6.898835 42 H 7.643396 10.059182 9.630051 13.925733 10.617321 43 H 6.521597 8.786913 8.671809 13.627976 9.876374 44 H 3.380718 5.140518 5.009550 9.885957 6.131285 45 H 2.556102 3.926775 3.539917 8.133294 4.485684 46 H 2.767030 4.796528 4.187958 8.574087 5.084298 47 H 2.690496 4.482172 4.395356 9.435614 5.581960 48 H 3.436353 5.706908 5.403349 10.241797 6.526371 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411761 1.402862 0.000000 24 C 2.790542 2.428343 1.401879 0.000000 25 C 2.415740 2.790275 2.411610 1.386189 0.000000 26 C 8.036882 9.077979 9.032014 7.923325 6.713035 27 C 8.699062 9.606446 9.360503 8.138252 7.054059 28 C 10.082322 10.989715 10.719029 9.474629 8.415022 29 C 10.847284 11.854353 11.709760 10.519695 9.378665 30 C 10.332494 11.439684 11.458079 10.362566 9.132350 31 C 8.979041 10.110199 10.190338 9.147461 7.885444 32 H 7.943693 8.395278 8.127933 7.364851 6.854705 33 H 9.105251 10.071965 10.136020 9.236994 8.178706 34 H 5.104355 5.999791 5.847188 4.730631 3.536708 35 H 6.804394 8.074367 8.403284 7.546307 6.171286 36 H 2.932208 4.252794 5.275683 5.288847 4.291833 37 H 1.085023 2.132933 3.389758 3.875335 3.404230 38 H 2.147080 1.084645 2.159636 3.410839 3.874894 39 H 3.875313 3.411113 2.158822 1.084779 2.148280 40 H 3.397715 3.874442 3.394927 2.142770 1.084191 41 H 8.248806 9.041564 8.664517 7.390498 6.407624 42 H 11.924379 12.920358 12.746716 11.535959 10.416905 43 H 11.065028 12.224415 12.325587 11.275654 10.012729 44 H 7.095821 8.254534 8.567838 7.791483 6.555105 45 H 5.426070 6.526875 6.825987 6.107477 4.917470 46 H 6.441061 7.428594 7.307812 6.150818 4.920279 47 H 6.779441 7.936128 8.091574 7.126791 5.814500 48 H 7.832128 8.935156 8.935233 7.822405 6.540183 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410279 1.386648 0.000000 29 C 2.829565 2.430592 1.386365 0.000000 30 C 2.445979 2.787220 2.382772 1.391395 0.000000 31 C 1.396774 2.380927 2.724096 2.396870 1.385676 32 H 5.629846 5.618969 6.439968 7.202158 7.211380 33 H 3.172124 3.703099 4.116935 4.106713 3.623272 34 H 3.195933 3.611613 4.996593 5.879373 5.635803 35 H 2.766021 4.043805 5.001910 5.059577 4.106494 36 H 7.302235 8.312821 9.601039 10.033296 9.220317 37 H 8.340982 9.144553 10.515143 11.166650 10.527379 38 H 10.056297 10.630417 12.016038 12.851395 12.390616 39 H 8.145625 8.175562 9.457288 10.594563 10.579411 40 H 5.894116 6.118504 7.456500 8.468860 8.314479 41 H 2.147717 1.082750 2.148132 3.405833 3.869877 42 H 3.913540 3.407268 2.149165 1.084165 2.164626 43 H 3.413204 3.871122 3.380631 2.164515 1.084432 44 H 2.744955 3.995979 4.936585 4.994389 4.058944 45 H 3.462990 4.491016 5.717397 6.142308 5.437680 46 H 3.324154 3.653506 4.732266 5.436859 5.220163 47 H 4.007461 4.726551 5.637339 5.957379 5.402894 48 H 2.666448 3.192194 3.926573 4.232584 3.843490 31 32 33 34 35 31 C 0.000000 32 H 6.474586 0.000000 33 H 3.117360 4.163047 0.000000 34 H 4.435091 5.036598 4.986985 0.000000 35 H 2.835081 7.123723 4.777150 3.475617 0.000000 36 H 7.860589 8.757019 8.545847 5.217598 5.207692 37 H 9.150250 8.399083 9.278626 5.632712 6.818071 38 H 11.044922 9.150181 10.910398 7.023278 8.942723 39 H 9.441911 7.418981 9.515180 5.019675 8.084160 40 H 7.127271 6.490809 7.594989 2.752982 5.630418 41 H 3.369630 5.282186 4.264311 3.172378 4.523666 42 H 3.390745 7.983780 4.873812 6.933497 6.066403 43 H 2.136477 7.999699 4.121445 6.557030 4.578814 44 H 2.812316 5.156046 2.675503 3.644522 2.557483 45 H 4.109073 4.601974 3.786076 2.558141 3.022555 46 H 4.247066 7.425368 6.268196 2.647031 3.063002 47 H 4.426430 8.600770 6.839920 3.875633 2.512458 48 H 3.062647 7.887833 5.748557 3.742734 2.475668 36 37 38 39 40 36 H 0.000000 37 H 2.312303 0.000000 38 H 4.712318 2.456635 0.000000 39 H 6.302795 4.960077 4.306715 0.000000 40 H 4.763995 4.301184 4.959071 2.472381 0.000000 41 H 8.208487 8.805025 10.087260 7.326187 5.427302 42 H 11.096053 12.249711 13.922774 11.569240 9.486769 43 H 9.734063 11.176929 13.144243 11.544537 9.236291 44 H 6.031495 7.107756 9.061892 8.306539 6.113595 45 H 4.832215 5.528472 7.345206 6.678759 4.606486 46 H 5.807451 6.876718 8.453574 6.377491 4.041649 47 H 5.372271 6.965078 8.864928 7.545451 5.158124 48 H 6.703038 8.112087 9.924238 8.087459 5.702814 41 42 43 44 45 41 H 0.000000 42 H 4.291427 0.000000 43 H 4.953861 2.522406 0.000000 44 H 4.481206 5.994769 4.537601 0.000000 45 H 4.566656 7.201654 6.089247 1.771886 0.000000 46 H 3.494559 6.391052 6.054745 4.766806 4.410027 47 H 4.896201 6.870505 5.981916 4.905971 4.824392 48 H 3.557234 5.128732 4.539402 4.414275 4.738712 46 47 48 46 H 0.000000 47 H 1.775261 0.000000 48 H 1.774907 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): 0.2293907 0.0722107 0.0655455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1866447357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000216 0.000009 0.000012 Rot= 1.000000 0.000000 -0.000003 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 4.20D-15 for 2849 2421. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 3.78D-15 for 2863 2403. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000299 0.000001565 -0.000001597 2 9 -0.000000006 0.000001420 0.000000959 3 9 -0.000000791 0.000000393 0.000000489 4 8 -0.000000885 0.000000771 0.000003587 5 7 0.000000470 0.000001594 0.000001996 6 7 0.000000542 -0.000002339 -0.000003905 7 7 0.000000131 0.000000932 0.000003207 8 7 0.000000658 -0.000000398 0.000001582 9 7 0.000000753 -0.000002280 0.000000001 10 6 0.000002811 0.000000715 0.000001780 11 6 0.000002298 -0.000002569 -0.000003159 12 6 -0.000002043 0.000002202 0.000002126 13 6 -0.000000502 -0.000002383 -0.000000410 14 6 -0.000000945 0.000003302 -0.000000040 15 6 0.000000017 -0.000000105 -0.000000765 16 6 -0.000000653 0.000000803 0.000000100 17 6 0.000000596 -0.000001348 0.000001844 18 6 -0.000000155 0.000001075 -0.000003355 19 6 -0.000002159 -0.000001460 -0.000002436 20 6 -0.000000431 -0.000001077 0.000000697 21 6 0.000000050 -0.000000543 0.000000867 22 6 -0.000000915 -0.000000890 0.000000391 23 6 0.000000406 -0.000001184 -0.000001338 24 6 0.000000829 -0.000001747 -0.000000325 25 6 -0.000000414 -0.000001033 -0.000000995 26 6 -0.000001012 0.000001077 0.000000527 27 6 -0.000000899 0.000001038 0.000000169 28 6 0.000001653 0.000000128 -0.000000396 29 6 -0.000001422 0.000000984 0.000000926 30 6 0.000000004 0.000001489 -0.000000415 31 6 0.000001971 -0.000000119 0.000001220 32 1 0.000001055 -0.000001108 0.000000353 33 1 0.000000675 -0.000000489 0.000000731 34 1 0.000000895 0.000000380 -0.000003095 35 1 -0.000000287 -0.000000416 0.000000613 36 1 -0.000000021 0.000000530 -0.000000132 37 1 0.000000151 -0.000000434 -0.000000437 38 1 -0.000000029 -0.000001095 -0.000000633 39 1 -0.000000738 -0.000001181 -0.000001060 40 1 -0.000000624 -0.000000325 -0.000000527 41 1 0.000000148 -0.000000199 -0.000000446 42 1 -0.000000100 0.000001171 0.000000204 43 1 0.000000452 0.000001310 0.000000722 44 1 0.000000400 0.000000017 0.000000715 45 1 0.000000756 -0.000000678 -0.000000318 46 1 -0.000001014 0.000000199 -0.000000372 47 1 -0.000000727 0.000001304 0.000000138 48 1 -0.000000648 0.000000999 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003905 RMS 0.000001273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002986 RMS 0.000000588 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= -9.88D-10 DEPred=-1.39D-09 R= 7.09D-01 Trust test= 7.09D-01 RLast= 4.36D-04 DXMaxT set to 7.47D-02 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00169 0.00255 0.00313 0.00396 0.00702 Eigenvalues --- 0.00861 0.00948 0.01299 0.01405 0.01625 Eigenvalues --- 0.01793 0.01884 0.02042 0.02067 0.02082 Eigenvalues --- 0.02128 0.02137 0.02172 0.02173 0.02181 Eigenvalues --- 0.02186 0.02201 0.02208 0.02209 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02282 0.02427 Eigenvalues --- 0.02475 0.02485 0.03068 0.04448 0.04606 Eigenvalues --- 0.04858 0.05109 0.05365 0.05539 0.05590 Eigenvalues --- 0.05659 0.05952 0.06416 0.06583 0.06999 Eigenvalues --- 0.07390 0.08392 0.08507 0.09626 0.12658 Eigenvalues --- 0.15194 0.15679 0.15759 0.15945 0.15993 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16032 0.16038 0.16244 0.16849 0.18444 Eigenvalues --- 0.18906 0.19627 0.20808 0.22035 0.22202 Eigenvalues --- 0.22829 0.22901 0.23275 0.23400 0.23846 Eigenvalues --- 0.24035 0.24458 0.24726 0.24975 0.24995 Eigenvalues --- 0.25051 0.25215 0.25668 0.25775 0.26840 Eigenvalues --- 0.27703 0.28657 0.29228 0.29435 0.30739 Eigenvalues --- 0.31487 0.33431 0.34092 0.34458 0.34539 Eigenvalues --- 0.34599 0.34686 0.34726 0.34811 0.35325 Eigenvalues --- 0.35414 0.35450 0.35485 0.35491 0.35502 Eigenvalues --- 0.35677 0.35856 0.35951 0.36179 0.36384 Eigenvalues --- 0.39802 0.40091 0.40941 0.41649 0.42314 Eigenvalues --- 0.42882 0.43574 0.45364 0.45731 0.46551 Eigenvalues --- 0.46769 0.46777 0.46967 0.47578 0.47728 Eigenvalues --- 0.47848 0.48072 0.49638 0.51276 0.52169 Eigenvalues --- 0.52378 0.53950 0.54497 0.56595 0.59179 Eigenvalues --- 0.62652 0.67293 1.26116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.23374297D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78936 0.21064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00001 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 -0.00000 0.00000 0.00000 2.55970 R4 2.54110 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84788 -0.00000 0.00000 -0.00001 -0.00001 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 -0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 0.00000 -0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000395 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-4.030447D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965445 7.978965 6.698528 2 9 0 -1.994842 10.816565 2.790172 3 9 0 2.389848 9.347505 -0.042775 4 8 0 1.083858 8.428582 4.478987 5 7 0 1.111233 11.213419 5.091382 6 7 0 2.123781 10.940220 5.942209 7 7 0 2.684217 12.647507 4.567224 8 7 0 -0.489083 7.380169 6.492151 9 7 0 3.766032 4.200634 11.973178 10 6 0 3.039634 11.824978 5.587905 11 6 0 1.462964 12.228926 4.281363 12 6 0 -0.109868 10.438910 5.113597 13 6 0 -0.053381 9.196310 4.181821 14 6 0 -1.352377 8.343997 4.379153 15 6 0 -1.369000 7.118767 3.455533 16 6 0 -1.474977 7.895313 5.809765 17 6 0 -2.183606 7.277584 8.053887 18 6 0 -0.863887 7.030619 7.772008 19 6 0 2.981167 4.682711 11.262843 20 6 0 0.123820 6.434242 8.681998 21 6 0 -0.110443 6.363686 10.063704 22 6 0 0.820123 5.787983 10.913045 23 6 0 2.016454 5.274555 10.390352 24 6 0 2.266086 5.346457 9.012752 25 6 0 1.325731 5.921561 8.172212 26 6 0 0.070949 9.646298 2.730035 27 6 0 1.187493 9.285892 1.973622 28 6 0 1.301711 9.710964 0.658684 29 6 0 0.337329 10.494436 0.043747 30 6 0 -0.781223 10.861130 0.785608 31 6 0 -0.893290 10.436213 2.099755 32 1 0 3.996211 11.881680 6.090209 33 1 0 0.807118 12.628829 3.520687 34 1 0 0.900370 7.982358 5.329522 35 1 0 -2.211010 8.978570 4.143426 36 1 0 -2.733808 7.069838 8.960423 37 1 0 -1.020547 6.777232 10.485565 38 1 0 0.630987 5.740852 11.980032 39 1 0 3.191157 4.949486 8.608520 40 1 0 1.514321 5.970434 7.105668 41 1 0 1.960583 8.673572 2.420551 42 1 0 0.460208 10.807778 -0.986850 43 1 0 -1.568143 11.472161 0.357366 44 1 0 -0.941369 11.088176 4.835028 45 1 0 -0.252761 10.114966 6.145854 46 1 0 -0.488826 6.497091 3.635164 47 1 0 -2.263959 6.518215 3.637239 48 1 0 -1.370901 7.426674 2.407110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926387 0.000000 3 F 8.717639 5.423028 0.000000 4 O 4.639545 4.246522 4.795452 0.000000 5 N 5.446459 3.885969 5.610353 2.851508 0.000000 6 N 5.936436 5.187839 6.198997 3.087196 1.350481 7 N 7.632590 5.329526 5.677037 4.513121 2.192175 8 N 2.556075 5.270747 7.407018 2.761547 4.383716 9 N 9.349359 12.699835 13.144098 9.012908 10.177732 10 C 7.217082 5.847235 6.185843 4.073115 2.083092 11 C 6.596640 4.021794 5.278245 3.824316 1.345771 12 C 4.088723 3.015634 5.833345 2.422629 1.446183 13 C 4.036813 2.886378 4.882565 1.403933 2.500471 14 C 2.848637 3.008523 5.879178 2.439747 3.848406 15 C 3.715588 3.808949 5.597711 2.963037 5.059025 16 C 1.737352 4.233428 7.162260 2.933085 4.267832 17 C 1.714703 6.345606 9.526647 4.978055 5.926483 18 C 2.543279 6.358548 8.776422 4.073328 5.346276 19 C 8.189045 11.583219 12.244466 7.978222 9.177893 20 C 3.982949 7.642453 9.473312 4.750196 6.058716 21 C 4.699423 8.734034 10.830307 6.072826 7.052403 22 C 6.073967 9.959503 11.626015 6.959843 7.963156 23 C 6.764814 10.225805 11.206180 6.764751 8.010531 24 C 6.297195 9.316549 9.900823 5.608225 7.150670 25 C 4.981852 7.997100 8.964120 4.470298 6.127094 26 C 5.267696 2.375001 3.626988 2.359587 3.018943 27 C 6.424927 3.624495 2.348470 2.650014 3.666279 28 C 7.595272 4.078340 1.344689 4.035676 4.684278 29 C 7.843597 3.617407 2.352822 4.949385 5.156984 30 C 6.931113 2.343744 3.610120 4.799674 4.716481 31 C 5.610758 1.354533 4.068748 3.687877 3.684018 32 H 8.004117 6.922241 6.827586 4.796011 3.125272 33 H 6.778801 3.415981 5.096114 4.317059 2.136107 34 H 4.101063 4.781556 5.739664 0.977851 3.246680 35 H 2.845510 2.292651 6.231234 3.357268 4.114665 36 H 2.448742 7.256447 10.606469 6.041856 6.850042 37 H 4.423623 8.745543 11.361472 6.575291 7.302154 38 H 6.770359 10.821800 12.674756 7.980894 8.810966 39 H 7.122469 9.755530 9.738048 5.796366 7.478850 40 H 4.926282 7.377174 7.954332 3.623153 5.631049 41 H 6.561198 4.513803 2.589677 2.250739 3.782269 42 H 8.877067 4.504803 2.597534 5.993738 6.126442 43 H 7.373276 2.555469 4.509985 5.769249 5.445816 44 H 4.151712 2.316249 6.157913 3.361808 2.072336 45 H 3.496656 3.845476 6.772851 2.721928 2.044258 46 H 4.208776 4.651876 5.471641 2.629835 5.188884 47 H 3.463721 4.389278 6.573074 3.945367 5.962499 48 H 4.611275 3.468053 4.882086 3.364868 5.263624 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450107 6.443603 0.000000 9 N 9.191931 11.285750 7.632634 0.000000 10 C 1.321785 1.358185 5.746810 9.971459 0.000000 11 C 2.203600 1.322266 5.675254 11.354366 2.087131 12 C 2.434563 3.603240 3.376405 10.049505 3.473546 13 C 3.298518 4.421961 2.970829 10.012489 4.295778 14 C 4.611637 5.903361 2.477701 10.051606 5.733069 15 C 5.743395 6.944883 3.172324 10.365054 6.792017 16 C 4.715937 6.436315 1.304995 8.894183 5.989425 17 C 6.035534 8.042922 2.306719 7.760583 7.351333 18 C 5.249696 7.376254 1.378658 6.862565 6.556955 19 C 8.258369 10.409489 6.486787 1.163180 9.122516 20 C 5.640046 7.879826 2.462896 5.393198 6.865524 21 C 6.551575 8.803853 3.732639 4.832385 7.731848 22 C 7.276969 9.528765 4.877845 3.510263 8.350368 23 C 7.203974 9.418871 5.089920 2.592233 8.186478 24 C 6.382685 8.558206 4.252102 3.510964 7.368799 25 C 5.549480 7.751114 2.871183 4.833633 6.668316 26 C 4.025719 4.383114 4.427470 11.346567 4.661240 27 C 4.400354 4.501933 5.182643 11.510858 4.789616 28 C 5.486574 5.080481 6.532142 12.823977 5.637965 29 C 6.179157 5.532218 7.208573 13.916870 6.309555 30 C 5.919108 5.431486 6.690820 13.791355 6.212086 31 C 4.911333 4.876144 5.366184 12.572836 5.437256 32 H 2.101010 2.151116 6.367339 9.677850 1.081925 33 H 3.232456 2.149207 6.169130 12.297734 3.147014 34 H 3.258998 5.052408 1.909167 8.164045 4.405558 35 H 5.086659 6.132206 3.322112 10.948001 6.144739 36 H 6.905479 8.931158 3.350740 7.717314 8.204746 37 H 6.918045 9.122070 4.073492 5.635884 8.121076 38 H 8.106613 10.337667 5.835988 3.492968 9.147538 39 H 6.643598 8.709109 4.891973 3.494594 7.511289 40 H 5.140413 7.238484 2.525347 5.647571 6.237457 41 H 4.191229 4.574277 4.924600 10.701379 4.596503 42 H 7.127193 6.259278 8.281613 14.917948 7.135513 43 H 6.715931 6.098107 7.452808 14.705632 6.979586 44 H 3.262344 3.955769 4.086555 10.979575 4.118020 45 H 2.523979 4.187085 2.766746 9.224301 3.751708 46 H 5.647085 6.983162 2.990352 9.638465 6.682036 47 H 6.642234 7.932058 3.470400 10.546082 7.752092 48 H 6.087259 6.954651 4.179393 11.327183 6.993951 11 12 13 14 15 11 C 0.000000 12 C 2.523999 0.000000 13 C 3.392045 1.554172 0.000000 14 C 4.798790 2.543992 1.566132 0.000000 15 C 5.900487 3.918921 2.564086 1.534451 0.000000 16 C 5.454147 2.969522 2.522643 1.504327 2.481263 17 C 7.214236 4.789539 4.817911 3.915591 4.672651 18 C 6.679913 4.387726 4.270431 3.670838 4.346823 19 C 10.391889 8.972265 8.928713 8.920190 9.263499 20 C 7.398463 5.368935 5.283182 4.933639 5.478414 21 C 8.385232 6.411787 6.528672 6.146393 6.769198 22 C 9.267049 7.491969 7.595332 7.344705 7.885285 23 C 9.273045 7.683485 7.629563 7.543540 7.934364 24 C 8.390438 6.839712 6.598424 6.599149 6.872964 25 C 7.412179 5.641144 5.343140 5.237151 5.562548 26 C 3.318778 2.518391 1.525002 2.537999 2.998036 27 C 3.750067 3.587762 2.534549 3.622801 3.664444 28 C 4.414741 4.729557 3.809677 4.770186 4.655594 29 C 4.715177 5.089837 4.354474 5.125938 5.093818 30 C 4.373505 4.400054 3.851707 4.424449 4.634573 31 C 3.677658 3.114000 2.564723 3.127904 3.615229 32 H 3.132067 4.460408 5.220378 6.637041 7.642797 33 H 1.081057 2.859016 3.599964 4.874440 5.924569 34 H 4.410045 2.664931 1.923679 2.471610 3.067192 35 H 4.907334 2.736534 2.168927 1.093390 2.154309 36 H 8.131586 5.747501 5.877210 4.951753 5.671764 37 H 8.624437 6.564698 6.820889 6.312933 7.046944 38 H 10.102317 8.352757 8.556906 8.275473 8.863728 39 H 8.642985 7.296919 6.939611 7.074882 7.214852 40 H 6.866444 5.154960 4.627401 4.613636 4.791210 41 H 4.043611 3.828274 2.726056 3.862700 3.817687 42 H 5.547905 6.138119 5.438361 6.176543 6.057192 43 H 5.015780 5.080935 4.701112 5.099680 5.346993 44 H 2.718211 1.091119 2.189602 2.811987 4.223989 45 H 3.299828 1.091289 2.177408 2.732530 4.178640 46 H 6.089417 4.226974 2.788231 2.170324 1.092454 47 H 6.849604 4.710795 3.515027 2.171382 1.092991 48 H 5.882622 4.241325 2.831443 2.175035 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433070 0.000000 18 C 2.229692 1.371899 0.000000 19 C 7.740419 6.611024 5.699389 0.000000 20 C 3.597304 2.535737 1.469460 4.230018 0.000000 21 C 4.722693 3.028626 2.502868 3.717749 1.403200 22 C 5.979279 4.406367 3.774406 2.452366 2.424883 23 C 6.327735 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944536 3.764649 2.452510 2.425280 25 C 4.161828 3.764073 2.486886 3.718496 1.402610 26 C 3.865304 6.247978 5.756491 10.291519 6.763576 27 C 4.872212 7.236521 6.551008 10.521224 7.366520 28 C 6.127008 8.529819 7.904015 11.855466 8.746307 29 C 6.579275 8.992530 8.553769 12.908684 9.547258 30 C 5.875332 8.224134 7.968026 12.731885 9.097770 31 C 4.534171 6.862474 6.616146 11.492448 7.770212 32 H 6.775225 7.952602 7.069780 8.922533 7.168498 33 H 5.731842 7.624314 7.225368 11.305231 8.091905 34 H 2.424972 4.174899 3.159771 7.100822 3.773432 35 H 2.119405 4.264483 4.333113 9.803020 5.702953 36 H 3.491805 1.080595 2.215958 6.607605 2.940670 37 H 4.829049 2.741553 2.729860 4.583109 2.163347 38 H 6.866511 5.069328 4.648183 2.675326 3.408084 39 H 6.187385 5.883514 4.634031 2.675947 3.408585 40 H 3.784233 4.035148 2.687726 4.592600 2.152539 41 H 4.888306 7.131449 6.270169 9.754726 6.898842 42 H 7.643388 10.059173 9.630045 13.925755 10.617325 43 H 6.521593 8.786906 8.671804 13.627995 9.876379 44 H 3.380714 5.140508 5.009554 9.886004 6.131306 45 H 2.556097 3.926766 3.539923 8.133342 4.485707 46 H 2.767022 4.796516 4.187936 8.574048 5.084272 47 H 2.690495 4.482174 4.395347 9.435584 5.581947 48 H 3.436352 5.706909 5.403337 10.241769 6.526356 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411761 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077968 9.032030 7.923371 6.713079 27 C 8.699043 9.606436 9.360520 8.138297 7.054102 28 C 10.082304 10.989705 10.719045 9.474672 8.415061 29 C 10.847264 11.854342 11.709775 10.519736 9.378702 30 C 10.332474 11.439673 11.458094 10.362607 9.132388 31 C 8.979020 10.110187 10.190353 9.147503 7.885484 32 H 7.943647 8.395262 8.128023 7.365035 6.854868 33 H 9.105219 10.071956 10.136081 9.237117 8.178819 34 H 5.104344 5.999787 5.847208 4.730681 3.536764 35 H 6.804388 8.074364 8.403289 7.546323 6.171301 36 H 2.932222 4.252799 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389760 3.875339 3.404232 38 H 2.147080 1.084645 2.159638 3.410842 3.874896 39 H 3.875317 3.411117 2.158824 1.084779 2.148280 40 H 3.397717 3.874444 3.394927 2.142772 1.084191 41 H 8.248789 9.041556 8.664535 7.390545 6.407668 42 H 11.924359 12.920347 12.746732 11.535999 10.416941 43 H 11.065008 12.224403 12.325601 11.275694 10.012766 44 H 7.095795 8.254525 8.567878 7.791566 6.555185 45 H 5.426040 6.526865 6.826029 6.107568 4.917561 46 H 6.441048 7.428575 7.307775 6.150769 4.920229 47 H 6.779452 7.936129 8.091548 7.126743 5.814452 48 H 7.832121 8.935145 8.935207 7.822371 6.540152 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386365 0.000000 30 C 2.445979 2.787220 2.382773 1.391395 0.000000 31 C 1.396773 2.380925 2.724096 2.396869 1.385676 32 H 5.629865 5.619012 6.440015 7.202191 7.211393 33 H 3.172154 3.703150 4.116991 4.106755 3.623291 34 H 3.195930 3.611607 4.996587 5.879368 5.635800 35 H 2.766021 4.043800 5.001903 5.059570 4.106491 36 H 7.302228 8.312814 9.601032 10.033287 9.220308 37 H 8.340932 9.144506 10.515096 11.166601 10.527330 38 H 10.056271 10.630393 12.016013 12.851369 12.390590 39 H 8.145694 8.175632 9.457355 10.594628 10.579475 40 H 5.894189 6.118576 7.456565 8.468921 8.314541 41 H 2.147718 1.082751 2.148131 3.405832 3.869877 42 H 3.913540 3.407268 2.149165 1.084165 2.164626 43 H 3.413203 3.871122 3.380631 2.164515 1.084432 44 H 2.744958 3.995988 4.936595 4.994393 4.058940 45 H 3.462984 4.491015 5.717398 6.142305 5.437672 46 H 3.324171 3.653516 4.732276 5.436872 5.220183 47 H 4.007458 4.726540 5.637326 5.957367 5.402890 48 H 2.666448 3.192176 3.926555 4.232576 3.843498 31 32 33 34 35 31 C 0.000000 32 H 6.474590 0.000000 33 H 3.117370 4.163051 0.000000 34 H 4.435089 5.036625 4.987011 0.000000 35 H 2.835083 7.123735 4.777163 3.475622 0.000000 36 H 7.860582 8.757003 8.545833 5.217603 5.207690 37 H 9.150199 8.398952 9.278528 5.632675 6.818051 38 H 11.044895 9.150110 10.910352 7.023262 8.942716 39 H 9.441975 7.419253 9.515356 5.019745 8.084182 40 H 7.127336 6.491052 7.595159 2.753083 5.630439 41 H 3.369629 5.282246 4.264368 3.172371 4.523661 42 H 3.390745 7.983818 4.873855 6.933491 6.066394 43 H 2.136477 7.999701 4.121449 6.557028 4.578812 44 H 2.812309 5.156047 2.675502 3.644535 2.557486 45 H 4.109062 4.601971 3.786073 2.558150 3.022557 46 H 4.247087 7.425402 6.268236 2.647023 3.063003 47 H 4.426432 8.600787 6.839934 3.875631 2.512445 48 H 3.062662 7.887850 5.748585 3.742719 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312345 0.000000 38 H 4.712333 2.456640 0.000000 39 H 6.302772 4.960080 4.306718 0.000000 40 H 4.763968 4.301183 4.959073 2.472384 0.000000 41 H 8.208483 8.804981 10.087237 7.326260 5.427378 42 H 11.096043 12.249663 13.922749 11.569304 9.486828 43 H 9.734054 11.176879 13.144217 11.544599 9.236349 44 H 6.031481 7.107678 9.061858 8.306656 6.113714 45 H 4.832204 5.528386 7.345170 6.678883 4.606622 46 H 5.807440 6.876714 8.453561 6.377431 4.041579 47 H 5.372274 6.965108 8.864942 7.545385 5.158048 48 H 6.703040 8.112087 9.924232 8.087417 5.702770 41 42 43 44 45 41 H 0.000000 42 H 4.291426 0.000000 43 H 4.953861 2.522406 0.000000 44 H 4.481220 5.994773 4.537592 0.000000 45 H 4.566661 7.201652 6.089236 1.771887 0.000000 46 H 3.494561 6.391064 6.054767 4.766816 4.410025 47 H 4.896187 6.870490 5.981915 4.905964 4.824385 48 H 3.557207 5.128722 4.539418 4.414281 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293905 0.0722101 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845168567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000014 0.000020 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3594 1032. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3117 1483. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000172 0.000000876 -0.000000388 2 9 0.000000174 0.000001182 0.000000436 3 9 -0.000000459 0.000000496 0.000000067 4 8 -0.000000441 0.000000470 0.000000428 5 7 0.000001511 0.000000242 -0.000000219 6 7 -0.000000017 -0.000000576 0.000000270 7 7 0.000000981 -0.000000160 0.000000599 8 7 -0.000000263 -0.000000104 0.000000297 9 7 -0.000000140 -0.000002104 -0.000000820 10 6 0.000000884 -0.000000898 0.000000294 11 6 0.000000989 -0.000000207 0.000000443 12 6 -0.000000329 0.000000421 0.000001256 13 6 -0.000000314 0.000000265 -0.000000765 14 6 -0.000000420 0.000000976 0.000000037 15 6 -0.000000060 0.000000437 -0.000000324 16 6 0.000000092 0.000000710 0.000000300 17 6 0.000000260 -0.000000223 0.000000685 18 6 -0.000000032 0.000000147 -0.000001025 19 6 -0.000000703 -0.000001612 -0.000001143 20 6 -0.000000171 -0.000000747 0.000000058 21 6 -0.000000094 -0.000000605 -0.000000422 22 6 -0.000000014 -0.000001208 -0.000000308 23 6 -0.000000344 -0.000001151 -0.000001057 24 6 0.000000035 -0.000001348 -0.000000310 25 6 -0.000000816 -0.000000564 -0.000000582 26 6 -0.000000093 0.000000420 0.000000478 27 6 -0.000000385 0.000000652 -0.000000091 28 6 0.000000225 0.000000268 0.000000282 29 6 -0.000000482 0.000000983 0.000000560 30 6 0.000000110 0.000001262 -0.000000050 31 6 0.000000612 0.000000777 0.000000871 32 1 0.000000907 -0.000001046 0.000000183 33 1 0.000000701 -0.000000053 0.000000613 34 1 -0.000000035 -0.000000523 -0.000000287 35 1 -0.000000005 0.000000311 0.000000487 36 1 0.000000043 0.000000316 -0.000000011 37 1 0.000000057 -0.000000507 -0.000000275 38 1 0.000000041 -0.000001211 -0.000000605 39 1 -0.000000705 -0.000001199 -0.000000874 40 1 -0.000000601 -0.000000440 -0.000000610 41 1 -0.000000106 -0.000000008 -0.000000320 42 1 -0.000000121 0.000001110 0.000000337 43 1 0.000000302 0.000001358 0.000000654 44 1 0.000000921 0.000000356 0.000000745 45 1 0.000000869 -0.000000038 0.000000336 46 1 -0.000000915 0.000000440 -0.000000349 47 1 -0.000000853 0.000000999 -0.000000026 48 1 -0.000000625 0.000001059 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002104 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000652 RMS 0.000000175 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -4.57D-10 DEPred=-4.03D-10 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.22D-04 DXMaxT set to 7.47D-02 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00191 0.00292 0.00312 0.00426 0.00695 Eigenvalues --- 0.00814 0.00940 0.01223 0.01378 0.01624 Eigenvalues --- 0.01794 0.01887 0.02040 0.02067 0.02075 Eigenvalues --- 0.02128 0.02136 0.02170 0.02174 0.02179 Eigenvalues --- 0.02185 0.02202 0.02208 0.02209 0.02228 Eigenvalues --- 0.02236 0.02252 0.02260 0.02282 0.02411 Eigenvalues --- 0.02478 0.02485 0.03097 0.04512 0.04610 Eigenvalues --- 0.04858 0.05165 0.05456 0.05546 0.05618 Eigenvalues --- 0.05756 0.05904 0.06182 0.06595 0.07009 Eigenvalues --- 0.07377 0.08426 0.08499 0.09710 0.12707 Eigenvalues --- 0.15268 0.15645 0.15767 0.15850 0.15950 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16020 0.16036 0.16222 0.16853 0.18277 Eigenvalues --- 0.18913 0.19405 0.20644 0.21911 0.22035 Eigenvalues --- 0.22446 0.22889 0.23254 0.23361 0.23871 Eigenvalues --- 0.24059 0.24431 0.24667 0.24951 0.24995 Eigenvalues --- 0.25046 0.25176 0.25728 0.25792 0.26867 Eigenvalues --- 0.27679 0.28633 0.29271 0.29442 0.30743 Eigenvalues --- 0.31636 0.33394 0.34307 0.34464 0.34544 Eigenvalues --- 0.34561 0.34657 0.34706 0.34805 0.35325 Eigenvalues --- 0.35414 0.35450 0.35485 0.35490 0.35500 Eigenvalues --- 0.35675 0.35861 0.35961 0.36219 0.36426 Eigenvalues --- 0.39821 0.40039 0.40960 0.41660 0.42317 Eigenvalues --- 0.42905 0.43858 0.45351 0.45705 0.46573 Eigenvalues --- 0.46782 0.46815 0.47039 0.47580 0.47705 Eigenvalues --- 0.47859 0.48019 0.50360 0.51342 0.52105 Eigenvalues --- 0.52369 0.54108 0.54353 0.56644 0.59197 Eigenvalues --- 0.62656 0.67383 1.25891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.83508866D-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= 1.90729461D-03 Quartic linear search produced a step of 0.02809. Iteration 1 RMS(Cart)= 0.00002927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 -0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 -0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 -0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 -0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60529 -0.00000 -0.00000 -0.00000 -0.00000 2.60529 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 -0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 -0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 -0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 -0.00000 -0.00000 -0.00000 2.95956 R22 2.88184 -0.00000 -0.00000 0.00000 0.00000 2.88184 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84277 -0.00000 -0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 -0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 -0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 -0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 -0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 -0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 -0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 -0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 -0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 -0.00000 -0.00000 -0.00000 2.63952 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 -0.00000 -0.00000 -0.00000 2.62935 R49 2.04877 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 -0.00000 -0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 -0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 -0.00000 0.00000 0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11187 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 -0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 -0.00000 -0.00000 -0.00000 1.96073 A9 2.01031 0.00000 -0.00000 -0.00000 -0.00000 2.01030 A10 2.12145 -0.00000 0.00000 -0.00000 -0.00000 2.12145 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 -0.00000 -0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 -0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85883 0.00000 0.00000 -0.00000 -0.00000 1.85883 A18 1.92878 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 -0.00000 -0.00000 -0.00000 1.91190 A20 1.89478 0.00000 0.00000 0.00000 0.00000 1.89478 A21 1.91745 -0.00000 -0.00000 -0.00001 -0.00001 1.91745 A22 1.92581 -0.00000 0.00000 -0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90649 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 -0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 -0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 -0.00000 -0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 -0.00000 -0.00000 -0.00000 1.91069 A31 1.90196 -0.00000 -0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 -0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92483 A34 1.92574 -0.00000 -0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89621 -0.00000 -0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 0.00000 0.00000 -0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 -0.00000 -0.00000 -0.00000 2.14367 A41 2.15730 0.00000 -0.00000 0.00000 0.00000 2.15730 A42 1.92820 -0.00000 -0.00000 -0.00000 -0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08869 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20485 -0.00000 -0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09353 -0.00000 -0.00000 -0.00000 -0.00000 2.09353 A50 2.07438 0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 -0.00000 0.00000 0.00000 2.10890 A52 2.09869 -0.00000 -0.00000 0.00000 0.00000 2.09869 A53 2.07545 0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 -0.00000 0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 -0.00000 -0.00000 -0.00000 -0.00000 2.09414 A58 2.09554 0.00000 -0.00000 0.00000 0.00000 2.09555 A59 2.09349 0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 -0.00000 0.00000 0.00000 2.10897 A64 2.08302 -0.00000 -0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 -0.00000 0.00000 0.00000 2.14143 A68 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08682 0.00000 0.00000 0.00000 0.00000 2.08682 A71 2.10130 -0.00000 -0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 -0.00000 -0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 -0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 -0.00000 0.00000 0.00000 2.10149 A77 2.11973 -0.00000 -0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 -0.00000 -0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 -0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 0.00000 -0.00000 0.00000 0.00000 2.08312 A82 2.05224 -0.00000 -0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 -0.00000 -0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 -0.00000 -0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 -0.00000 -0.00001 -0.00001 3.11676 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 -0.00001 -0.00001 -3.11235 D5 1.27955 0.00000 0.00000 0.00002 0.00002 1.27957 D6 -0.82350 0.00000 0.00000 0.00002 0.00002 -0.82348 D7 -2.92260 0.00000 0.00000 0.00002 0.00002 -2.92258 D8 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11618 0.00000 0.00000 0.00000 0.00001 3.11619 D10 -0.00238 -0.00000 -0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13262 -0.00000 -0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11409 -0.00000 -0.00000 -0.00001 -0.00001 -3.11409 D13 0.03887 -0.00000 -0.00000 -0.00001 -0.00001 0.03886 D14 -1.55653 -0.00000 0.00000 -0.00003 -0.00003 -1.55656 D15 2.58044 -0.00000 0.00000 -0.00004 -0.00004 2.58041 D16 0.54184 -0.00000 0.00000 -0.00004 -0.00004 0.54180 D17 1.55222 -0.00000 0.00000 -0.00003 -0.00003 1.55219 D18 -0.59400 -0.00000 0.00000 -0.00003 -0.00003 -0.59403 D19 -2.63260 -0.00000 0.00000 -0.00003 -0.00003 -2.63263 D20 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00028 D21 3.13369 -0.00000 -0.00000 0.00000 0.00000 3.13369 D22 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 -0.00000 -0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13176 0.00000 -0.00000 0.00000 0.00000 3.13176 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D27 -3.12397 0.00000 0.00000 0.00001 0.00001 -3.12396 D28 0.01389 -0.00000 0.00000 -0.00000 -0.00000 0.01389 D29 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D30 0.92767 0.00000 -0.00000 0.00000 0.00000 0.92767 D31 3.04236 -0.00000 0.00000 0.00000 0.00000 3.04236 D32 -1.12671 0.00000 -0.00000 0.00001 0.00001 -1.12670 D33 3.05632 -0.00000 0.00000 0.00001 0.00001 3.05633 D34 -1.11217 -0.00000 0.00000 0.00000 0.00001 -1.11217 D35 1.00195 0.00000 0.00000 0.00001 0.00001 1.00196 D36 -1.13999 0.00000 -0.00000 0.00001 0.00001 -1.13998 D37 0.97470 -0.00000 0.00000 0.00001 0.00001 0.97471 D38 3.08882 0.00000 0.00000 0.00002 0.00002 3.08884 D39 -1.05738 -0.00000 -0.00000 -0.00000 -0.00000 -1.05738 D40 1.07234 0.00000 -0.00000 -0.00000 -0.00000 1.07234 D41 3.13638 -0.00000 -0.00000 -0.00000 -0.00000 3.13638 D42 3.11620 0.00000 0.00000 0.00000 0.00000 3.11620 D43 -1.03727 0.00000 -0.00000 0.00000 0.00000 -1.03726 D44 1.02677 0.00000 -0.00000 0.00000 0.00000 1.02677 D45 1.00880 -0.00000 0.00000 -0.00000 -0.00000 1.00880 D46 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D47 -1.08063 -0.00000 0.00000 -0.00000 -0.00000 -1.08063 D48 -0.01117 0.00000 0.00000 0.00001 0.00001 -0.01116 D49 -3.13957 0.00000 0.00000 0.00001 0.00001 -3.13956 D50 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 D51 -1.05718 -0.00000 0.00000 -0.00000 -0.00000 -1.05718 D52 -2.10989 0.00000 0.00000 0.00001 0.00001 -2.10988 D53 1.04490 0.00000 0.00000 0.00001 0.00001 1.04491 D54 1.00811 -0.00000 0.00000 0.00001 0.00001 1.00812 D55 3.10307 -0.00000 0.00000 0.00001 0.00001 3.10307 D56 -1.09006 -0.00000 0.00000 0.00001 0.00001 -1.09005 D57 -1.13160 0.00000 0.00000 0.00001 0.00001 -1.13160 D58 0.96335 0.00000 0.00000 0.00001 0.00001 0.96336 D59 3.05341 0.00000 0.00000 0.00001 0.00001 3.05342 D60 3.08705 0.00000 0.00000 0.00001 0.00001 3.08706 D61 -1.10118 0.00000 0.00000 0.00001 0.00001 -1.10117 D62 0.98888 0.00000 0.00000 0.00001 0.00001 0.98889 D63 2.36260 0.00000 -0.00000 -0.00000 -0.00000 2.36259 D64 -0.80741 -0.00000 -0.00000 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0.00486 D101 -3.12885 0.00000 -0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 0.00000 -0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 -0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D114 0.00049 0.00000 -0.00000 0.00000 0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D120 0.00086 0.00000 -0.00000 0.00000 0.00000 0.00086 D121 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.707154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965439 7.978983 6.698540 2 9 0 -1.994842 10.816576 2.790164 3 9 0 2.389844 9.347487 -0.042772 4 8 0 1.083857 8.428598 4.478992 5 7 0 1.111236 11.213431 5.091366 6 7 0 2.123774 10.940254 5.942210 7 7 0 2.684227 12.647504 4.567185 8 7 0 -0.489079 7.380177 6.492160 9 7 0 3.766024 4.200604 11.973176 10 6 0 3.039632 11.825002 5.587892 11 6 0 1.462976 12.228916 4.281322 12 6 0 -0.109867 10.438925 5.113597 13 6 0 -0.053386 9.196321 4.181824 14 6 0 -1.352378 8.344005 4.379162 15 6 0 -1.369000 7.118769 3.455548 16 6 0 -1.474973 7.895326 5.809777 17 6 0 -2.183602 7.277594 8.053898 18 6 0 -0.863884 7.030625 7.772016 19 6 0 2.981161 4.682685 11.262841 20 6 0 0.123820 6.434239 8.682004 21 6 0 -0.110463 6.363635 10.063705 22 6 0 0.820100 5.787924 10.913043 23 6 0 2.016451 5.274537 10.390352 24 6 0 2.266104 5.346487 9.012760 25 6 0 1.325750 5.921598 8.172222 26 6 0 0.070945 9.646302 2.730036 27 6 0 1.187488 9.285888 1.973624 28 6 0 1.301708 9.710953 0.658684 29 6 0 0.337328 10.494425 0.043743 30 6 0 -0.781222 10.861127 0.785601 31 6 0 -0.893290 10.436217 2.099751 32 1 0 3.996204 11.881716 6.090204 33 1 0 0.807138 12.628795 3.520627 34 1 0 0.900369 7.982363 5.329520 35 1 0 -2.211015 8.978571 4.143435 36 1 0 -2.733804 7.069854 8.960434 37 1 0 -1.020583 6.777147 10.485565 38 1 0 0.630948 5.740755 11.980025 39 1 0 3.191189 4.949549 8.608529 40 1 0 1.514355 5.970510 7.105683 41 1 0 1.960576 8.673567 2.420554 42 1 0 0.460208 10.807761 -0.986856 43 1 0 -1.568139 11.472159 0.357356 44 1 0 -0.941372 11.088190 4.835037 45 1 0 -0.252745 10.114982 6.145856 46 1 0 -0.488828 6.497090 3.635184 47 1 0 -2.263961 6.518221 3.637256 48 1 0 -1.370899 7.426671 2.407124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926398 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639541 4.246524 4.795447 0.000000 5 N 5.446462 3.885968 5.610344 2.851499 0.000000 6 N 5.936435 5.187841 6.199009 3.087207 1.350480 7 N 7.632593 5.329520 5.677013 4.513106 2.192174 8 N 2.556075 5.270762 7.407013 2.761550 4.383728 9 N 9.349360 12.699857 13.144097 9.012921 10.177768 10 C 7.217083 5.847234 6.185846 4.073116 2.083091 11 C 6.596645 4.021786 5.278210 3.824293 1.345771 12 C 4.088722 3.015641 5.833347 2.422625 1.446184 13 C 4.036809 2.886382 4.882565 1.403933 2.500469 14 C 2.848635 3.008535 5.879175 2.439746 3.848407 15 C 3.715587 3.808962 5.597708 2.963039 5.059025 16 C 1.737351 4.233441 7.162255 2.933083 4.267835 17 C 1.714704 6.345622 9.526643 4.978056 5.926497 18 C 2.543279 6.358565 8.776418 4.073332 5.346294 19 C 8.189046 11.583241 12.244465 7.978235 9.177928 20 C 3.982950 7.642473 9.473310 4.750205 6.058742 21 C 4.699423 8.734070 10.830318 6.072849 7.052463 22 C 6.073967 9.959538 11.626025 6.959866 7.963216 23 C 6.764816 10.225827 11.206178 6.764762 8.010564 24 C 6.297198 9.316557 9.900807 5.608223 7.150671 25 C 4.981854 7.997105 8.964103 4.470292 6.127087 26 C 5.267695 2.375002 3.626988 2.359585 3.018937 27 C 6.424923 3.624496 2.348469 2.650011 3.666272 28 C 7.595270 4.078340 1.344689 4.035672 4.684270 29 C 7.843599 3.617407 2.352822 4.949382 5.156976 30 C 6.931119 2.343744 3.610120 4.799672 4.716474 31 C 5.610763 1.354534 4.068748 3.687876 3.684012 32 H 8.004116 6.922241 6.827599 4.796018 3.125271 33 H 6.778807 3.415963 5.096053 4.317023 2.136107 34 H 4.101061 4.781562 5.739653 0.977850 3.246688 35 H 2.845505 2.292669 6.231237 3.357268 4.114671 36 H 2.448741 7.256460 10.606465 6.041857 6.850055 37 H 4.423622 8.745591 11.361493 6.575323 7.302236 38 H 6.770359 10.821843 12.674773 7.980922 8.811044 39 H 7.122472 9.755527 9.738019 5.796353 7.478828 40 H 4.926285 7.377163 7.954299 3.623125 5.631004 41 H 6.561191 4.513805 2.589675 2.250736 3.782264 42 H 8.877069 4.504802 2.597535 5.993735 6.126434 43 H 7.373285 2.555469 4.509985 5.769249 5.445809 44 H 4.151706 2.316264 6.157926 3.361806 2.072339 45 H 3.496665 3.845492 6.772846 2.721917 2.044256 46 H 4.208772 4.651891 5.471642 2.629843 5.188887 47 H 3.463720 4.389287 6.573069 3.945370 5.962498 48 H 4.611275 3.468066 4.882080 3.364866 5.263620 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450123 6.443611 0.000000 9 N 9.191976 11.285792 7.632635 0.000000 10 C 1.321785 1.358185 5.746823 9.971506 0.000000 11 C 2.203600 1.322266 5.675261 11.354402 2.087132 12 C 2.434561 3.603241 3.376414 10.049528 3.473545 13 C 3.298528 4.421955 2.970835 10.012504 4.295783 14 C 4.611644 5.903357 2.477702 10.051610 5.733073 15 C 5.743406 6.944875 3.172320 10.365045 6.792022 16 C 4.715942 6.436316 1.304995 8.894184 5.989428 17 C 6.035544 8.042938 2.306719 7.760584 7.351345 18 C 5.249714 7.376270 1.378658 6.862566 6.556973 19 C 8.258413 10.409530 6.486788 1.163181 9.122563 20 C 5.640077 7.879853 2.462897 5.393198 6.865553 21 C 6.551640 8.803921 3.732645 4.832384 7.731917 22 C 7.277036 9.528836 4.877850 3.510262 8.350441 23 C 7.204015 9.418909 5.089922 2.592233 8.186520 24 C 6.382693 8.558201 4.252100 3.510965 7.368801 25 C 5.549478 7.751101 2.871178 4.833633 6.668308 26 C 4.025727 4.383100 4.427475 11.346580 4.661242 27 C 4.400367 4.501915 5.182642 11.510865 4.789621 28 C 5.486585 5.080459 6.532142 12.823983 5.637967 29 C 6.179164 5.532198 7.208576 13.916879 6.309554 30 C 5.919111 5.431468 6.690828 13.791369 6.212083 31 C 4.911336 4.876130 5.366193 12.572852 5.437254 32 H 2.101010 2.151117 6.367353 9.677904 1.081925 33 H 3.232456 2.149208 6.169131 12.297764 3.147015 34 H 3.259022 5.052409 1.909169 8.164058 4.405573 35 H 5.086668 6.132211 3.322114 10.948005 6.144747 36 H 6.905487 8.931174 3.350741 7.717317 8.204757 37 H 6.918129 9.122166 4.073502 5.635882 8.121169 38 H 8.106697 10.337763 5.835994 3.492966 9.147633 39 H 6.643582 8.709075 4.891968 3.494597 7.511263 40 H 5.140372 7.238427 2.525336 5.647572 6.237407 41 H 4.191248 4.574261 4.924596 10.701384 4.596513 42 H 7.127199 6.259256 8.281616 14.917955 7.135512 43 H 6.715932 6.098091 7.452819 14.705648 6.979582 44 H 3.262336 3.955776 4.086561 10.979592 4.118018 45 H 2.523963 4.187083 2.766756 9.224317 3.751698 46 H 5.647102 6.983158 2.990344 9.638451 6.682047 47 H 6.642244 7.932051 3.470397 10.546073 7.752097 48 H 6.087268 6.954638 4.179389 11.327173 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524002 0.000000 13 C 3.392032 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900474 3.918925 2.564087 1.534452 0.000000 16 C 5.454147 2.969524 2.522643 1.504327 2.481263 17 C 7.214253 4.789547 4.817913 3.915590 4.672646 18 C 6.679929 4.387738 4.270436 3.670838 4.346816 19 C 10.391924 8.972288 8.928728 8.920193 9.263489 20 C 7.398488 5.368953 5.283192 4.933641 5.478407 21 C 8.385296 6.411830 6.528698 6.146401 6.769187 22 C 9.267113 7.492010 7.595357 7.344712 7.885273 23 C 9.273078 7.683507 7.629576 7.543543 7.934355 24 C 8.390432 6.839710 6.598424 6.599148 6.872960 25 C 7.412165 5.641137 5.343136 5.237149 5.562546 26 C 3.318754 2.518394 1.525002 2.538000 2.998038 27 C 3.750036 3.587764 2.534549 3.622799 3.664442 28 C 4.414708 4.729560 3.809678 4.770186 4.655593 29 C 4.715148 5.089841 4.354475 5.125941 5.093822 30 C 4.373480 4.400059 3.851709 4.424456 4.634581 31 C 3.677636 3.114004 2.564724 3.127911 3.615238 32 H 3.132067 4.460407 5.220386 6.637047 7.642806 33 H 1.081057 2.859018 3.599939 4.874425 5.924542 34 H 4.410040 2.664938 1.923680 2.471605 3.067182 35 H 4.907337 2.736543 2.168928 1.093389 2.154308 36 H 8.131603 5.747507 5.877211 4.951752 5.671759 37 H 8.624528 6.564759 6.820925 6.312946 7.046931 38 H 10.102403 8.352811 8.556938 8.275482 8.863714 39 H 8.642952 7.296902 6.939600 7.074876 7.214850 40 H 6.866389 5.154924 4.627377 4.613627 4.791213 41 H 4.043583 3.828276 2.726057 3.862696 3.817681 42 H 5.547876 6.138123 5.438362 6.176546 6.057196 43 H 5.015760 5.080940 4.701114 5.099689 5.347004 44 H 2.718224 1.091119 2.189605 2.811992 4.223998 45 H 3.299833 1.091289 2.177408 2.732538 4.178646 46 H 6.089405 4.226982 2.788238 2.170326 1.092454 47 H 6.849592 4.710798 3.515027 2.171381 1.092991 48 H 5.882602 4.241328 2.831441 2.175035 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433070 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740420 6.611024 5.699390 0.000000 20 C 3.597306 2.535737 1.469460 4.230018 0.000000 21 C 4.722698 3.028622 2.502870 3.717749 1.403200 22 C 5.979283 4.406365 3.774408 2.452365 2.424883 23 C 6.327736 5.206890 4.270346 1.429052 2.800966 24 C 5.545389 4.944540 3.764650 2.452510 2.425281 25 C 4.161826 3.764077 2.486886 3.718496 1.402610 26 C 3.865305 6.247981 5.756496 10.291531 6.763585 27 C 4.872210 7.236520 6.551007 10.521231 7.366523 28 C 6.127007 8.529819 7.904015 11.855470 8.746310 29 C 6.579277 8.992534 8.553773 12.908692 9.547264 30 C 5.875339 8.224142 7.968035 12.731898 9.097782 31 C 4.534178 6.862482 6.616156 11.492463 7.770225 32 H 6.775228 7.952612 7.069797 8.922585 7.168528 33 H 5.731838 7.624331 7.225382 11.305261 8.091926 34 H 2.424968 4.174902 3.159776 7.100836 3.773443 35 H 2.119404 4.264481 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215959 6.607608 2.940671 37 H 4.829057 2.741544 2.729863 4.583108 2.163348 38 H 6.866517 5.069324 4.648185 2.675325 3.408084 39 H 6.187381 5.883519 4.634032 2.675949 3.408586 40 H 3.784227 4.035154 2.687725 4.592600 2.152538 41 H 4.888300 7.131445 6.270166 9.754730 6.898842 42 H 7.643391 10.059177 9.630048 13.925762 10.617331 43 H 6.521603 8.786918 8.671816 13.628011 9.876393 44 H 3.380714 5.140510 5.009560 9.886021 6.131317 45 H 2.556104 3.926781 3.539937 8.133359 4.485724 46 H 2.767020 4.796507 4.187924 8.574033 5.084259 47 H 2.690496 4.482168 4.395341 9.435574 5.581939 48 H 3.436352 5.706905 5.403331 10.241758 6.526349 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402864 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036885 9.077991 9.032041 7.923368 6.713073 27 C 8.699061 9.606453 9.360525 8.138288 7.054090 28 C 10.082321 10.989721 10.719049 9.474661 8.415049 29 C 10.847285 11.854362 11.709783 10.519729 9.378694 30 C 10.332501 11.439698 11.458107 10.362606 9.132385 31 C 8.979048 10.110214 10.190368 9.147503 7.885482 32 H 7.943717 8.395338 8.128069 7.365039 6.854862 33 H 9.105279 10.072016 10.136108 9.237106 8.178801 34 H 5.104368 5.999811 5.847220 4.730680 3.536758 35 H 6.804397 8.074372 8.403292 7.546321 6.171298 36 H 2.932213 4.252795 5.275676 5.288839 4.291823 37 H 1.085023 2.132935 3.389760 3.875339 3.404232 38 H 2.147080 1.084645 2.159638 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148280 40 H 3.397716 3.874444 3.394927 2.142772 1.084191 41 H 8.248803 9.041569 8.664537 7.390533 6.407653 42 H 11.924380 12.920367 12.746738 11.535992 10.416932 43 H 11.065038 12.224432 12.325616 11.275695 10.012764 44 H 7.095830 8.254560 8.567894 7.791561 6.555175 45 H 5.426085 6.526905 6.826046 6.107560 4.917548 46 H 6.441030 7.428556 7.307761 6.150762 4.920224 47 H 6.779433 7.936110 8.091538 7.126745 5.814456 48 H 7.832112 8.935134 8.935197 7.822364 6.540146 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385676 32 H 5.629872 5.619024 6.440025 7.202197 7.211394 33 H 3.172109 3.703094 4.116931 4.106699 3.623244 34 H 3.195928 3.611600 4.996579 5.879363 5.635799 35 H 2.766026 4.043802 5.001909 5.059578 4.106503 36 H 7.302230 8.312812 9.601032 10.033290 9.220316 37 H 8.340966 9.144534 10.515124 11.166634 10.527368 38 H 10.056302 10.630417 12.016037 12.851398 12.390624 39 H 8.145680 8.175612 9.457333 10.594609 10.579462 40 H 5.894164 6.118546 7.456536 8.468896 8.314521 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744969 3.995999 4.936609 4.994409 4.058957 45 H 3.462985 4.491012 5.717396 6.142308 5.437679 46 H 3.324180 3.653520 4.732281 5.436880 5.220195 47 H 4.007458 4.726537 5.637324 5.957368 5.402896 48 H 2.666448 3.192170 3.926552 4.232578 3.843507 31 32 33 34 35 31 C 0.000000 32 H 6.474591 0.000000 33 H 3.117329 4.163051 0.000000 34 H 4.435089 5.036644 4.986995 0.000000 35 H 2.835096 7.123743 4.777161 3.475620 0.000000 36 H 7.860589 8.757011 8.545853 5.217607 5.207686 37 H 9.150239 8.399046 9.278616 5.632708 6.818065 38 H 11.044930 9.150210 10.910434 7.023291 8.942727 39 H 9.441964 7.419228 9.515318 5.019733 8.084176 40 H 7.127317 6.491004 7.595101 2.753051 5.630429 41 H 3.369629 5.282265 4.264318 3.172362 4.523661 42 H 3.390745 7.983823 4.873800 6.933486 6.066403 43 H 2.136478 7.999700 4.121411 6.557028 4.578827 44 H 2.812324 5.156043 2.675523 3.644541 2.557498 45 H 4.109070 4.601957 3.786084 2.558152 3.022573 46 H 4.247100 7.425418 6.268210 2.647014 3.063004 47 H 4.426437 8.600796 6.839909 3.875623 2.512437 48 H 3.062671 7.887857 5.748549 3.742706 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312322 0.000000 38 H 4.712324 2.456639 0.000000 39 H 6.302784 4.960081 4.306719 0.000000 40 H 4.763981 4.301183 4.959073 2.472383 0.000000 41 H 8.208479 8.805005 10.087258 7.326237 5.427344 42 H 11.096046 12.249695 13.922777 11.569284 9.486802 43 H 9.734064 11.176921 13.144254 11.544588 9.236332 44 H 6.031479 7.107731 9.061904 8.306637 6.113680 45 H 4.832216 5.528453 7.345224 6.678858 4.606578 46 H 5.807432 6.876694 8.453539 6.377427 4.041584 47 H 5.372269 6.965082 8.864917 7.545393 5.158067 48 H 6.703036 8.112078 9.924220 8.087410 5.702767 41 42 43 44 45 41 H 0.000000 42 H 4.291426 0.000000 43 H 4.953860 2.522404 0.000000 44 H 4.481230 5.994790 4.537609 0.000000 45 H 4.566655 7.201655 6.089247 1.771888 0.000000 46 H 3.494561 6.391072 6.054781 4.766827 4.410029 47 H 4.896181 6.870492 5.981923 4.905969 4.824392 48 H 3.557197 5.128725 4.539429 4.414291 4.738713 46 47 48 46 H 0.000000 47 H 1.775259 0.000000 48 H 1.774908 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): 0.2293908 0.0722099 0.0655454 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1837623782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000046 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3123 743. 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 2211 1155. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000180 0.000000642 0.000000174 2 9 0.000000569 0.000000904 0.000000732 3 9 -0.000000301 0.000000440 -0.000000153 4 8 0.000000182 0.000000029 -0.000000411 5 7 0.000000819 0.000000239 -0.000000012 6 7 0.000000667 -0.000000375 0.000000392 7 7 0.000000978 -0.000000258 0.000000307 8 7 -0.000000566 0.000000049 -0.000000145 9 7 -0.000000554 -0.000001983 -0.000001188 10 6 0.000000756 -0.000001089 0.000000463 11 6 0.000000793 -0.000000302 0.000000851 12 6 0.000000236 -0.000000245 0.000000285 13 6 0.000000096 0.000000862 -0.000000355 14 6 -0.000000148 0.000000417 0.000000047 15 6 -0.000000235 0.000000749 -0.000000034 16 6 0.000000207 0.000000430 0.000000275 17 6 0.000000115 0.000000292 -0.000000019 18 6 -0.000000009 -0.000000204 -0.000000155 19 6 -0.000000068 -0.000001742 -0.000000647 20 6 -0.000000110 -0.000000496 -0.000000183 21 6 -0.000000119 -0.000000633 -0.000000757 22 6 0.000000242 -0.000001179 -0.000000616 23 6 -0.000000686 -0.000001125 -0.000000827 24 6 -0.000000484 -0.000001149 -0.000000653 25 6 -0.000000602 -0.000000637 -0.000000426 26 6 -0.000000338 0.000000492 0.000000360 27 6 -0.000000071 0.000000438 -0.000000120 28 6 -0.000000254 0.000000444 0.000000456 29 6 -0.000000070 0.000001060 0.000000234 30 6 0.000000179 0.000001097 0.000000299 31 6 -0.000000098 0.000000864 0.000000811 32 1 0.000000947 -0.000000961 0.000000159 33 1 0.000000811 0.000000183 0.000000632 34 1 -0.000000353 -0.000000502 0.000000547 35 1 -0.000000079 0.000000888 0.000000295 36 1 0.000000060 0.000000172 0.000000107 37 1 0.000000063 -0.000000474 -0.000000191 38 1 0.000000053 -0.000001209 -0.000000545 39 1 -0.000000659 -0.000001271 -0.000000817 40 1 -0.000000579 -0.000000575 -0.000000600 41 1 -0.000000287 0.000000125 -0.000000235 42 1 -0.000000089 0.000001063 0.000000378 43 1 0.000000218 0.000001354 0.000000701 44 1 0.000000551 0.000000576 0.000000488 45 1 0.000000653 0.000000035 0.000000406 46 1 -0.000000818 0.000000564 -0.000000318 47 1 -0.000000842 0.000000925 -0.000000073 48 1 -0.000000596 0.000001077 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001983 RMS 0.000000611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000819 RMS 0.000000134 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= -7.28D-12 DEPred=-5.71D-11 R= 1.27D-01 Trust test= 1.27D-01 RLast= 1.31D-04 DXMaxT set to 7.47D-02 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00198 0.00278 0.00309 0.00396 0.00645 Eigenvalues --- 0.00805 0.00951 0.01251 0.01344 0.01621 Eigenvalues --- 0.01794 0.01889 0.02044 0.02067 0.02076 Eigenvalues --- 0.02128 0.02137 0.02172 0.02174 0.02177 Eigenvalues --- 0.02185 0.02202 0.02207 0.02210 0.02228 Eigenvalues --- 0.02236 0.02253 0.02259 0.02285 0.02424 Eigenvalues --- 0.02478 0.02487 0.03099 0.04533 0.04601 Eigenvalues --- 0.04917 0.05100 0.05427 0.05533 0.05607 Eigenvalues --- 0.05645 0.05923 0.06426 0.06601 0.06994 Eigenvalues --- 0.07381 0.08482 0.08547 0.09743 0.12683 Eigenvalues --- 0.15018 0.15536 0.15759 0.15886 0.15952 Eigenvalues --- 0.15997 0.16000 0.16002 0.16005 0.16010 Eigenvalues --- 0.16016 0.16039 0.16168 0.16835 0.18306 Eigenvalues --- 0.19043 0.19426 0.20613 0.22021 0.22134 Eigenvalues --- 0.22608 0.22901 0.23259 0.23338 0.23885 Eigenvalues --- 0.24090 0.24334 0.24658 0.24950 0.25002 Eigenvalues --- 0.25060 0.25193 0.25761 0.25850 0.26776 Eigenvalues --- 0.27684 0.28764 0.29241 0.29430 0.30797 Eigenvalues --- 0.31792 0.33367 0.34245 0.34469 0.34547 Eigenvalues --- 0.34564 0.34702 0.34776 0.34820 0.35327 Eigenvalues --- 0.35415 0.35451 0.35480 0.35488 0.35494 Eigenvalues --- 0.35672 0.35860 0.35963 0.36277 0.36415 Eigenvalues --- 0.39901 0.39996 0.41033 0.41672 0.42327 Eigenvalues --- 0.42901 0.43812 0.45361 0.45916 0.46587 Eigenvalues --- 0.46777 0.46810 0.47081 0.47578 0.47645 Eigenvalues --- 0.47883 0.48003 0.50315 0.51384 0.52107 Eigenvalues --- 0.52619 0.54136 0.54509 0.56826 0.59243 Eigenvalues --- 0.62790 0.67737 1.26006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.82576104D-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= 1.98206282D-03 Quartic linear search produced a step of -0.56704. Iteration 1 RMS(Cart)= 0.00004336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 -0.00000 0.00000 0.00000 3.24032 R3 2.55970 -0.00000 -0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 -0.00000 0.00000 2.55204 R8 2.54314 -0.00000 -0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 -0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 -0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 -0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 -0.00000 0.00000 -0.00000 2.46608 R14 2.60529 -0.00000 0.00000 -0.00000 -0.00000 2.60529 R15 2.19809 -0.00000 -0.00000 0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 -0.00000 0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 -0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 -0.00000 0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 0.00000 2.95956 R22 2.88184 -0.00000 -0.00000 -0.00000 -0.00000 2.88184 R23 2.89969 -0.00000 -0.00000 0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 -0.00000 0.00000 -0.00000 2.84277 R25 2.06621 0.00000 0.00000 -0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 -0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R31 2.77688 -0.00000 -0.00000 0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 -0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 -0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 0.00000 2.64917 R40 2.61952 0.00000 -0.00000 0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 -0.00000 0.00000 0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 -0.00000 0.00000 -0.00000 2.04610 R47 2.61985 0.00000 -0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R50 2.61855 0.00000 -0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 -0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 -0.00000 0.00000 -0.00000 1.85631 A3 1.91336 0.00000 -0.00000 0.00000 0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 0.00000 2.11187 A5 2.25758 0.00000 -0.00000 0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 -0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 -0.00000 -0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 0.00000 2.01030 A10 2.12145 0.00000 0.00000 0.00000 0.00000 2.12145 A11 2.15140 -0.00000 -0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 -0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 -0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 -0.00000 0.00000 1.96957 A16 1.89743 -0.00000 -0.00000 -0.00000 -0.00000 1.89743 A17 1.85883 -0.00000 0.00000 -0.00000 0.00000 1.85883 A18 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92878 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89478 0.00000 -0.00000 0.00000 0.00000 1.89479 A21 1.91745 0.00000 0.00000 -0.00000 0.00000 1.91745 A22 1.92581 -0.00000 -0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 -0.00000 -0.00000 0.00000 -0.00000 1.90650 A25 1.91537 -0.00000 -0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 -0.00000 0.00000 -0.00000 1.92640 A27 1.94732 0.00000 -0.00000 0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 -0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 0.00000 -0.00000 0.00000 -0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92483 0.00000 -0.00000 0.00000 0.00000 1.92483 A34 1.92573 0.00000 0.00000 -0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 -0.00000 0.00000 0.00000 1.89602 A38 1.88906 0.00000 -0.00000 -0.00000 -0.00000 1.88906 A39 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0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 -0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 -0.00000 -0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 -0.00000 -0.00000 0.00000 -0.00000 -0.00358 D124 3.14025 0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.077400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965444 7.978952 6.698521 2 9 0 -1.994845 10.816569 2.790170 3 9 0 2.389850 9.347519 -0.042772 4 8 0 1.083857 8.428588 4.478986 5 7 0 1.111229 11.213418 5.091381 6 7 0 2.123770 10.940224 5.942217 7 7 0 2.684217 12.647502 4.567225 8 7 0 -0.489078 7.380167 6.492150 9 7 0 3.766029 4.200636 11.973186 10 6 0 3.039626 11.824980 5.587915 11 6 0 1.462966 12.228919 4.281357 12 6 0 -0.109873 10.438910 5.113599 13 6 0 -0.053386 9.196312 4.181820 14 6 0 -1.352377 8.343992 4.379150 15 6 0 -1.368994 7.118761 3.455529 16 6 0 -1.474974 7.895307 5.809762 17 6 0 -2.183604 7.277573 8.053883 18 6 0 -0.863884 7.030615 7.772005 19 6 0 2.981165 4.682711 11.262847 20 6 0 0.123823 6.434240 8.681998 21 6 0 -0.110428 6.363715 10.063708 22 6 0 0.820136 5.788013 10.913050 23 6 0 2.016454 5.274555 10.390354 24 6 0 2.266075 5.346427 9.012752 25 6 0 1.325720 5.921531 8.172209 26 6 0 0.070946 9.646303 2.730035 27 6 0 1.187491 9.285900 1.973622 28 6 0 1.301712 9.710975 0.658686 29 6 0 0.337329 10.494447 0.043749 30 6 0 -0.781223 10.861140 0.785608 31 6 0 -0.893291 10.436219 2.099755 32 1 0 3.996199 11.881685 6.090226 33 1 0 0.807125 12.628813 3.520672 34 1 0 0.900369 7.982355 5.329516 35 1 0 -2.211014 8.978558 4.143423 36 1 0 -2.733805 7.069824 8.960417 37 1 0 -1.020520 6.777286 10.485568 38 1 0 0.631012 5.740905 11.980040 39 1 0 3.191135 4.949434 8.608517 40 1 0 1.514299 5.970384 7.105663 41 1 0 1.960581 8.673578 2.420548 42 1 0 0.460210 10.807792 -0.986848 43 1 0 -1.568142 11.472171 0.357367 44 1 0 -0.941374 11.088177 4.835033 45 1 0 -0.252760 10.114965 6.145856 46 1 0 -0.488819 6.497086 3.635158 47 1 0 -2.263952 6.518208 3.637234 48 1 0 -1.370897 7.426671 2.407107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926392 0.000000 3 F 8.717637 5.423027 0.000000 4 O 4.639542 4.246523 4.795451 0.000000 5 N 5.446461 3.885969 5.610345 2.851500 0.000000 6 N 5.936433 5.187840 6.199000 3.087196 1.350480 7 N 7.632592 5.329528 5.677025 4.513112 2.192174 8 N 2.556075 5.270753 7.407017 2.761546 4.383714 9 N 9.349358 12.699844 13.144106 9.012916 10.177737 10 C 7.217081 5.847236 6.185843 4.073111 2.083091 11 C 6.596645 4.021794 5.278226 3.824303 1.345771 12 C 4.088723 3.015636 5.833345 2.422627 1.446184 13 C 4.036810 2.886380 4.882565 1.403933 2.500469 14 C 2.848635 3.008531 5.879177 2.439746 3.848407 15 C 3.715586 3.808960 5.597712 2.963037 5.059025 16 C 1.737352 4.233435 7.162258 2.933082 4.267831 17 C 1.714705 6.345612 9.526646 4.978054 5.926485 18 C 2.543279 6.358554 8.776421 4.073327 5.346275 19 C 8.189044 11.583227 12.244473 7.978229 9.177897 20 C 3.982949 7.642460 9.473314 4.750199 6.058716 21 C 4.699424 8.734030 10.830300 6.072819 7.052382 22 C 6.073968 9.959502 11.626010 6.959839 7.963139 23 C 6.764814 10.225812 11.206185 6.764757 8.010533 24 C 6.297194 9.316567 9.900836 5.608243 7.150693 25 C 4.981850 7.997118 8.964133 4.470317 6.127118 26 C 5.267695 2.375002 3.626988 2.359587 3.018939 27 C 6.424925 3.624495 2.348469 2.650014 3.666274 28 C 7.595271 4.078340 1.344689 4.035675 4.684272 29 C 7.843598 3.617407 2.352822 4.949385 5.156979 30 C 6.931116 2.343744 3.610120 4.799674 4.716477 31 C 5.610760 1.354533 4.068748 3.687877 3.684015 32 H 8.004113 6.922243 6.827592 4.796010 3.125272 33 H 6.778807 3.415977 5.096081 4.317041 2.136106 34 H 4.101061 4.781560 5.739661 0.977851 3.246681 35 H 2.845506 2.292664 6.231237 3.357268 4.114672 36 H 2.448743 7.256453 10.606468 6.041855 6.850045 37 H 4.423625 8.745528 11.361455 6.575274 7.302115 38 H 6.770361 10.821793 12.674746 7.980884 8.810938 39 H 7.122467 9.755554 9.738070 5.796392 7.478887 40 H 4.926278 7.377200 7.954354 3.623186 5.631093 41 H 6.561196 4.513805 2.589675 2.250741 3.782265 42 H 8.877068 4.504802 2.597535 5.993737 6.126436 43 H 7.373281 2.555469 4.509985 5.769250 5.445813 44 H 4.151714 2.316254 6.157916 3.361807 2.072337 45 H 3.496662 3.845482 6.772848 2.721923 2.044257 46 H 4.208776 4.651887 5.471642 2.629839 5.188884 47 H 3.463718 4.389288 6.573075 3.945367 5.962499 48 H 4.611272 3.468063 4.882088 3.364868 5.263623 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450102 6.443598 0.000000 9 N 9.191934 11.285749 7.632635 0.000000 10 C 1.321785 1.358185 5.746804 9.971458 0.000000 11 C 2.203600 1.322266 5.675251 11.354368 2.087132 12 C 2.434561 3.603241 3.376404 10.049509 3.473545 13 C 3.298521 4.421959 2.970830 10.012497 4.295780 14 C 4.611638 5.903361 2.477702 10.051610 5.733070 15 C 5.743397 6.944881 3.172326 10.365057 6.792018 16 C 4.715933 6.436314 1.304995 8.894184 5.989421 17 C 6.035530 8.042923 2.306719 7.760581 7.351330 18 C 5.249690 7.376250 1.378657 6.862565 6.556949 19 C 8.258372 10.409488 6.486788 1.163181 9.122515 20 C 5.640043 7.879822 2.462897 5.393197 6.865518 21 C 6.551546 8.803825 3.732637 4.832384 7.731816 22 C 7.276945 9.528740 4.877844 3.510262 8.350340 23 C 7.203974 9.418869 5.089921 2.592233 8.186475 24 C 6.382711 8.558227 4.252106 3.510964 7.368822 25 C 5.549507 7.751136 2.871187 4.833633 6.668340 26 C 4.025722 4.383110 4.427472 11.346576 4.661242 27 C 4.400359 4.501926 5.182643 11.510867 4.789619 28 C 5.486578 5.080472 6.532143 12.823986 5.637967 29 C 6.179160 5.532212 7.208576 13.916879 6.309557 30 C 5.919110 5.431482 6.690825 13.791364 6.212087 31 C 4.911334 4.876141 5.366187 12.572844 5.437257 32 H 2.101011 2.151116 6.367332 9.677847 1.081925 33 H 3.232455 2.149209 6.169125 12.297735 3.147015 34 H 3.259004 5.052406 1.909165 8.164053 4.405560 35 H 5.086664 6.132215 3.322113 10.948003 6.144746 36 H 6.905474 8.931159 3.350740 7.717309 8.204743 37 H 6.917995 9.122023 4.073486 5.635884 8.121023 38 H 8.106575 10.337629 5.835985 3.492966 9.147495 39 H 6.643643 8.709148 4.891978 3.494595 7.511333 40 H 5.140465 7.238528 2.525353 5.647573 6.237506 41 H 4.191237 4.574270 4.924600 10.701390 4.596508 42 H 7.127195 6.259271 8.281616 14.917957 7.135515 43 H 6.715932 6.098104 7.452814 14.705641 6.979588 44 H 3.262339 3.955772 4.086557 10.979577 4.118018 45 H 2.523969 4.187082 2.766746 9.224301 3.751701 46 H 5.647089 6.983160 2.990356 9.638471 6.682038 47 H 6.642235 7.932056 3.470402 10.546085 7.752092 48 H 6.087262 6.954649 4.179394 11.327188 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524001 0.000000 13 C 3.392040 1.554173 0.000000 14 C 4.798790 2.543995 1.566131 0.000000 15 C 5.900483 3.918925 2.564087 1.534452 0.000000 16 C 5.454146 2.969522 2.522642 1.504327 2.481264 17 C 7.214240 4.789539 4.817911 3.915591 4.672651 18 C 6.679912 4.387725 4.270431 3.670838 4.346824 19 C 10.391891 8.972269 8.928720 8.920193 9.263501 20 C 7.398463 5.368935 5.283185 4.933641 5.478417 21 C 8.385211 6.411770 6.528665 6.146391 6.769203 22 C 9.267031 7.491956 7.595328 7.344705 7.885291 23 C 9.273046 7.683488 7.629568 7.543543 7.934366 24 C 8.390458 6.839731 6.598440 6.599156 6.872963 25 C 7.412200 5.641165 5.343157 5.237158 5.562547 26 C 3.318769 2.518392 1.525002 2.538000 2.998038 27 C 3.750052 3.587763 2.534549 3.622801 3.664445 28 C 4.414725 4.729557 3.809677 4.770187 4.655596 29 C 4.715164 5.089838 4.354474 5.125941 5.093824 30 C 4.373496 4.400056 3.851708 4.424454 4.634582 31 C 3.677650 3.114001 2.564723 3.127909 3.615237 32 H 3.132067 4.460407 5.220381 6.637042 7.642799 33 H 1.081057 2.859017 3.599953 4.874437 5.924560 34 H 4.410041 2.664934 1.923680 2.471607 3.067186 35 H 4.907342 2.736542 2.168929 1.093389 2.154307 36 H 8.131590 5.747502 5.877210 4.951753 5.671764 37 H 8.624398 6.564665 6.820871 6.312926 7.046949 38 H 10.102287 8.352735 8.556896 8.275471 8.863735 39 H 8.643020 7.296949 6.939635 7.074890 7.214850 40 H 6.866484 5.154996 4.627430 4.613645 4.791203 41 H 4.043597 3.828276 2.726058 3.862699 3.817684 42 H 5.547892 6.138120 5.438361 6.176546 6.057198 43 H 5.015774 5.080937 4.701113 5.099687 5.347004 44 H 2.718216 1.091119 2.189604 2.811993 4.223998 45 H 3.299830 1.091289 2.177409 2.732536 4.178645 46 H 6.089412 4.226980 2.788236 2.170326 1.092454 47 H 6.849601 4.710797 3.515027 2.171381 1.092991 48 H 5.882616 4.241328 2.831443 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433070 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740419 6.611021 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722691 3.028629 2.502869 3.717749 1.403200 22 C 5.979278 4.406368 3.774407 2.452365 2.424883 23 C 6.327735 5.206886 4.270345 1.429053 2.800965 24 C 5.545393 4.944532 3.764649 2.452510 2.425280 25 C 4.161831 3.764068 2.486885 3.718496 1.402609 26 C 3.865304 6.247979 5.756492 10.291526 6.763579 27 C 4.872211 7.236521 6.551007 10.521232 7.366523 28 C 6.127008 8.529819 7.904015 11.855473 8.746311 29 C 6.579277 8.992532 8.553771 12.908692 9.547262 30 C 5.875337 8.224138 7.968030 12.731893 9.097775 31 C 4.534175 6.862477 6.616149 11.492455 7.770217 32 H 6.775220 7.952595 7.069772 8.922530 7.168489 33 H 5.731840 7.624319 7.225367 11.305232 8.091905 34 H 2.424968 4.174899 3.159771 7.100830 3.773436 35 H 2.119404 4.264481 4.333111 9.803021 5.702953 36 H 3.491806 1.080595 2.215958 6.607600 2.940667 37 H 4.829043 2.741559 2.729860 4.583110 2.163346 38 H 6.866509 5.069331 4.648185 2.675324 3.408084 39 H 6.187388 5.883508 4.634031 2.675948 3.408586 40 H 3.784236 4.035139 2.687723 4.592601 2.152538 41 H 4.888304 7.131449 6.270169 9.754735 6.898845 42 H 7.643390 10.059176 9.630047 13.925763 10.617330 43 H 6.521599 8.786912 8.671809 13.628003 9.876385 44 H 3.380717 5.140510 5.009553 9.886006 6.131306 45 H 2.556100 3.926770 3.539922 8.133342 4.485707 46 H 2.767025 4.796518 4.187939 8.574053 5.084277 47 H 2.690496 4.482173 4.395348 9.435585 5.581949 48 H 3.436352 5.706908 5.403337 10.241772 6.526359 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790547 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036855 9.077964 9.032036 7.923387 6.713095 27 C 8.699037 9.606432 9.360526 8.138313 7.054117 28 C 10.082298 10.989701 10.719051 9.474687 8.415076 29 C 10.847258 11.854338 11.709781 10.519752 9.378718 30 C 10.332469 11.439670 11.458101 10.362624 9.132405 31 C 8.979015 10.110184 10.190359 9.147519 7.885501 32 H 7.943610 8.395228 8.128018 7.365059 6.854893 33 H 9.105200 10.071940 10.136080 9.237133 8.178837 34 H 5.104339 5.999785 5.847214 4.730697 3.536782 35 H 6.804384 8.074361 8.403289 7.546328 6.171306 36 H 2.932226 4.252801 5.275668 5.288822 4.291806 37 H 1.085023 2.132937 3.389761 3.875340 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248784 9.041553 8.664542 7.390562 6.407684 42 H 11.924354 12.920344 12.746738 11.536015 10.416957 43 H 11.065004 12.224401 12.325608 11.275711 10.012783 44 H 7.095777 8.254511 8.567879 7.791583 6.555204 45 H 5.426020 6.526849 6.826029 6.107584 4.917580 46 H 6.441057 7.428584 7.307780 6.150770 4.920229 47 H 6.779461 7.936137 8.091549 7.126738 5.814445 48 H 7.832126 8.935149 8.935210 7.822373 6.540153 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829566 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629870 5.619019 6.440021 7.202197 7.211397 33 H 3.172135 3.703122 4.116960 4.106729 3.623271 34 H 3.195930 3.611605 4.996585 5.879367 5.635801 35 H 2.766025 4.043802 5.001907 5.059576 4.106500 36 H 7.302229 8.312814 9.601033 10.033289 9.220313 37 H 8.340914 9.144489 10.515080 11.166586 10.527314 38 H 10.056262 10.630384 12.016004 12.851360 12.390582 39 H 8.145718 8.175657 9.457379 10.594652 10.579499 40 H 5.894215 6.118602 7.456590 8.468945 8.314566 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913541 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744961 3.995991 4.936598 4.994397 4.058945 45 H 3.462985 4.491014 5.717397 6.142306 5.437675 46 H 3.324176 3.653519 4.732279 5.436878 5.220191 47 H 4.007460 4.726540 5.637328 5.957372 5.402899 48 H 2.666450 3.192176 3.926558 4.232582 3.843507 31 32 33 34 35 31 C 0.000000 32 H 6.474592 0.000000 33 H 3.117353 4.163051 0.000000 34 H 4.435090 5.036628 4.987002 0.000000 35 H 2.835092 7.123741 4.777170 3.475621 0.000000 36 H 7.860585 8.756996 8.545840 5.217603 5.207688 37 H 9.150182 8.398893 9.278493 5.632662 6.818041 38 H 11.044886 9.150059 10.910326 7.023256 8.942710 39 H 9.441998 7.419301 9.515384 5.019768 8.084190 40 H 7.127362 6.491104 7.595192 2.753114 5.630447 41 H 3.369629 5.282255 4.264343 3.172370 4.523663 42 H 3.390745 7.983823 4.873828 6.933490 6.066401 43 H 2.136478 7.999704 4.121434 6.557030 4.578823 44 H 2.812313 5.156044 2.675510 3.644539 2.557500 45 H 4.109065 4.601962 3.786077 2.558152 3.022568 46 H 4.247096 7.425406 6.268226 2.647020 3.063004 47 H 4.426439 8.600788 6.839927 3.875625 2.512440 48 H 3.062670 7.887853 5.748573 3.742714 2.475670 36 37 38 39 40 36 H 0.000000 37 H 2.312360 0.000000 38 H 4.712339 2.456642 0.000000 39 H 6.302762 4.960081 4.306718 0.000000 40 H 4.763956 4.301181 4.959073 2.472386 0.000000 41 H 8.208482 8.804966 10.087230 7.326286 5.427405 42 H 11.096046 12.249648 13.922740 11.569328 9.486851 43 H 9.734060 11.176865 13.144209 11.544623 9.236374 44 H 6.031482 7.107643 9.061835 8.306683 6.113747 45 H 4.832207 5.528350 7.345145 6.678909 4.606656 46 H 5.807442 6.876724 8.453572 6.377428 4.041571 47 H 5.372273 6.965122 8.864954 7.545375 5.158031 48 H 6.703039 8.112090 9.924237 8.087418 5.702767 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953860 2.522405 0.000000 44 H 4.481224 5.994777 4.537597 0.000000 45 H 4.566661 7.201652 6.089240 1.771888 0.000000 46 H 3.494561 6.391070 6.054777 4.766825 4.410031 47 H 4.896185 6.870497 5.981926 4.905971 4.824390 48 H 3.557205 5.128729 4.539429 4.414288 4.738712 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293908 0.0722100 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843043209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000069 0.000004 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3150 1519. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 0.000000637 0.000000222 2 9 0.000000251 0.000001040 0.000000680 3 9 -0.000000406 0.000000443 -0.000000058 4 8 -0.000000013 0.000000163 -0.000000167 5 7 0.000000834 -0.000000102 0.000000225 6 7 0.000000512 -0.000000382 0.000000319 7 7 0.000000967 -0.000000355 0.000000420 8 7 -0.000000262 -0.000000131 -0.000000217 9 7 -0.000000518 -0.000001954 -0.000001180 10 6 0.000000827 -0.000000813 0.000000365 11 6 0.000000871 -0.000000203 0.000000567 12 6 0.000000285 0.000000207 0.000000392 13 6 -0.000000100 0.000000394 -0.000000072 14 6 -0.000000086 0.000000513 0.000000101 15 6 -0.000000443 0.000000799 -0.000000058 16 6 -0.000000088 0.000000544 0.000000216 17 6 -0.000000037 0.000000248 0.000000178 18 6 -0.000000098 -0.000000036 -0.000000296 19 6 -0.000000249 -0.000001724 -0.000000768 20 6 -0.000000146 -0.000000553 -0.000000289 21 6 -0.000000120 -0.000000726 -0.000000390 22 6 -0.000000138 -0.000001070 -0.000000561 23 6 -0.000000323 -0.000001275 -0.000000806 24 6 -0.000000441 -0.000001095 -0.000000681 25 6 -0.000000438 -0.000000594 -0.000000553 26 6 -0.000000040 0.000000510 0.000000298 27 6 -0.000000205 0.000000393 0.000000035 28 6 -0.000000145 0.000000537 0.000000135 29 6 -0.000000072 0.000000948 0.000000344 30 6 0.000000134 0.000001086 0.000000470 31 6 0.000000258 0.000000855 0.000000472 32 1 0.000000936 -0.000001013 0.000000174 33 1 0.000000858 0.000000158 0.000000615 34 1 -0.000000209 -0.000000338 0.000000001 35 1 -0.000000113 0.000000813 0.000000347 36 1 -0.000000021 0.000000213 0.000000066 37 1 0.000000060 -0.000000532 -0.000000162 38 1 -0.000000017 -0.000001210 -0.000000500 39 1 -0.000000584 -0.000001261 -0.000000906 40 1 -0.000000487 -0.000000559 -0.000000576 41 1 -0.000000264 0.000000092 -0.000000157 42 1 -0.000000087 0.000001064 0.000000390 43 1 0.000000220 0.000001358 0.000000703 44 1 0.000000529 0.000000470 0.000000689 45 1 0.000000660 -0.000000057 0.000000318 46 1 -0.000000758 0.000000525 -0.000000243 47 1 -0.000000741 0.000000980 -0.000000102 48 1 -0.000000569 0.000000995 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001954 RMS 0.000000588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000048 Search for a local minimum. Step number 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= 0.00D+00 DEPred=-1.08D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00200 0.00283 0.00308 0.00395 0.00635 Eigenvalues --- 0.00797 0.00946 0.01214 0.01376 0.01619 Eigenvalues --- 0.01794 0.01887 0.02042 0.02067 0.02076 Eigenvalues --- 0.02128 0.02137 0.02171 0.02174 0.02178 Eigenvalues --- 0.02185 0.02202 0.02208 0.02210 0.02228 Eigenvalues --- 0.02235 0.02254 0.02258 0.02287 0.02415 Eigenvalues --- 0.02479 0.02488 0.03093 0.04544 0.04616 Eigenvalues --- 0.04885 0.05075 0.05426 0.05534 0.05605 Eigenvalues --- 0.05699 0.05915 0.06353 0.06609 0.07006 Eigenvalues --- 0.07389 0.08472 0.08526 0.09724 0.12676 Eigenvalues --- 0.14971 0.15475 0.15755 0.15871 0.15949 Eigenvalues --- 0.15997 0.16000 0.16002 0.16006 0.16010 Eigenvalues --- 0.16015 0.16041 0.16149 0.16839 0.18269 Eigenvalues --- 0.18908 0.19345 0.20651 0.21978 0.22050 Eigenvalues --- 0.22516 0.22901 0.23284 0.23365 0.23909 Eigenvalues --- 0.24090 0.24370 0.24662 0.24952 0.25001 Eigenvalues --- 0.25056 0.25243 0.25761 0.25845 0.26883 Eigenvalues --- 0.27726 0.28682 0.29308 0.29467 0.30782 Eigenvalues --- 0.31781 0.33357 0.34244 0.34465 0.34551 Eigenvalues --- 0.34560 0.34695 0.34748 0.34810 0.35326 Eigenvalues --- 0.35415 0.35451 0.35475 0.35489 0.35493 Eigenvalues --- 0.35672 0.35861 0.35962 0.36299 0.36415 Eigenvalues --- 0.39863 0.39948 0.41017 0.41675 0.42319 Eigenvalues --- 0.42890 0.43885 0.45355 0.45727 0.46587 Eigenvalues --- 0.46748 0.46797 0.47100 0.47539 0.47606 Eigenvalues --- 0.47903 0.48007 0.49828 0.51379 0.52088 Eigenvalues --- 0.52414 0.54072 0.54488 0.56822 0.59221 Eigenvalues --- 0.62795 0.67622 1.26043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.90455204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99802448D-03 Quartic linear search produced a step of -0.46417. Iteration 1 RMS(Cart)= 0.00002178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 -0.00000 0.00000 -0.00000 3.28312 R2 3.24032 0.00000 -0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 -0.00000 0.00000 2.55970 R4 2.54109 -0.00000 -0.00000 0.00000 -0.00000 2.54109 R5 2.65305 0.00000 -0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 -0.00000 0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 -0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 0.00000 2.49781 R11 2.56660 0.00000 -0.00000 0.00000 -0.00000 2.56660 R12 2.49872 0.00000 -0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60529 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 -0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 -0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 0.00000 -0.00000 0.00000 0.00000 2.06192 R20 2.06224 -0.00000 -0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 -0.00000 -0.00000 -0.00000 2.95956 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84277 R25 2.06621 0.00000 -0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 -0.00000 0.00000 2.59251 R30 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 0.00000 2.77688 R32 2.70052 0.00000 -0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 -0.00000 0.00000 -0.00000 2.61764 R36 2.05040 0.00000 -0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 -0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 -0.00000 0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 -0.00000 0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 -0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 -0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 -0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -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 0.000127 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.344260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965433 7.978985 6.698535 2 9 0 -1.994846 10.816566 2.790168 3 9 0 2.389845 9.347509 -0.042776 4 8 0 1.083861 8.428598 4.478990 5 7 0 1.111228 11.213429 5.091373 6 7 0 2.123759 10.940255 5.942228 7 7 0 2.684220 12.647506 4.567207 8 7 0 -0.489076 7.380168 6.492154 9 7 0 3.766018 4.200599 11.973179 10 6 0 3.039618 11.825006 5.587918 11 6 0 1.462973 12.228914 4.281332 12 6 0 -0.109874 10.438919 5.113594 13 6 0 -0.053384 9.196317 4.181820 14 6 0 -1.352372 8.343995 4.379155 15 6 0 -1.368988 7.118760 3.455540 16 6 0 -1.474968 7.895318 5.809769 17 6 0 -2.183595 7.277601 8.053895 18 6 0 -0.863879 7.030625 7.772012 19 6 0 2.981158 4.682683 11.262843 20 6 0 0.123823 6.434240 8.682002 21 6 0 -0.110440 6.363683 10.063708 22 6 0 0.820122 5.787971 10.913047 23 6 0 2.016450 5.274536 10.390352 24 6 0 2.266083 5.346440 9.012754 25 6 0 1.325731 5.921553 8.172215 26 6 0 0.070946 9.646302 2.730033 27 6 0 1.187490 9.285896 1.973620 28 6 0 1.301708 9.710966 0.658682 29 6 0 0.337323 10.494436 0.043743 30 6 0 -0.781228 10.861130 0.785603 31 6 0 -0.893293 10.436214 2.099752 32 1 0 3.996184 11.881724 6.090240 33 1 0 0.807141 12.628791 3.520630 34 1 0 0.900371 7.982360 5.329517 35 1 0 -2.211011 8.978558 4.143425 36 1 0 -2.733795 7.069866 8.960434 37 1 0 -1.020541 6.777233 10.485569 38 1 0 0.630987 5.740838 11.980034 39 1 0 3.191151 4.949465 8.608520 40 1 0 1.514320 5.970430 7.105671 41 1 0 1.960582 8.673577 2.420547 42 1 0 0.460202 10.807776 -0.986855 43 1 0 -1.568149 11.472159 0.357361 44 1 0 -0.941377 11.088183 4.835029 45 1 0 -0.252755 10.114975 6.145853 46 1 0 -0.488815 6.497083 3.635178 47 1 0 -2.263948 6.518210 3.637243 48 1 0 -1.370883 7.426664 2.407116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926381 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639538 4.246522 4.795453 0.000000 5 N 5.446445 3.885967 5.610348 2.851499 0.000000 6 N 5.936413 5.187840 6.199025 3.087211 1.350480 7 N 7.632576 5.329528 5.677023 4.513104 2.192174 8 N 2.556075 5.270756 7.407018 2.761550 4.383725 9 N 9.349359 12.699853 13.144114 9.012925 10.177768 10 C 7.217061 5.847237 6.185864 4.073118 2.083091 11 C 6.596631 4.021792 5.278210 3.824290 1.345771 12 C 4.088708 3.015634 5.833346 2.422625 1.446184 13 C 4.036803 2.886378 4.882565 1.403933 2.500470 14 C 2.848635 3.008531 5.879176 2.439746 3.848406 15 C 3.715594 3.808961 5.597710 2.963038 5.059025 16 C 1.737352 4.233433 7.162257 2.933081 4.267829 17 C 1.714705 6.345606 9.526645 4.978053 5.926478 18 C 2.543279 6.358554 8.776422 4.073330 5.346282 19 C 8.189045 11.583236 12.244479 7.978237 9.177926 20 C 3.982949 7.642463 9.473317 4.750204 6.058732 21 C 4.699424 8.734045 10.830313 6.072833 7.052420 22 C 6.073968 9.959517 11.626023 6.959853 7.963180 23 C 6.764815 10.225820 11.206190 6.764764 8.010559 24 C 6.297195 9.316564 9.900833 5.608240 7.150698 25 C 4.981852 7.997113 8.964128 4.470311 6.127116 26 C 5.267689 2.375001 3.626988 2.359587 3.018941 27 C 6.424921 3.624495 2.348469 2.650015 3.666276 28 C 7.595267 4.078340 1.344689 4.035677 4.684275 29 C 7.843592 3.617407 2.352822 4.949386 5.156980 30 C 6.931109 2.343744 3.610120 4.799675 4.716477 31 C 5.610752 1.354533 4.068747 3.687877 3.684015 32 H 8.004093 6.922245 6.827625 4.796022 3.125272 33 H 6.778796 3.415972 5.096041 4.317018 2.136106 34 H 4.101056 4.781558 5.739660 0.977851 3.246687 35 H 2.845502 2.292663 6.231235 3.357268 4.114673 36 H 2.448743 7.256444 10.606467 6.041853 6.850033 37 H 4.423624 8.745552 11.361475 6.575295 7.302166 38 H 6.770360 10.821814 12.674763 7.980903 8.810990 39 H 7.122469 9.755545 9.738060 5.796383 7.478880 40 H 4.926280 7.377184 7.954339 3.623166 5.631067 41 H 6.561193 4.513805 2.589674 2.250743 3.782269 42 H 8.877063 4.504802 2.597535 5.993739 6.126438 43 H 7.373273 2.555470 4.509985 5.769250 5.445812 44 H 4.151694 2.316254 6.157920 3.361807 2.072339 45 H 3.496646 3.845482 6.772848 2.721919 2.044255 46 H 4.208780 4.651892 5.471650 2.629844 5.188888 47 H 3.463734 4.389284 6.573071 3.945370 5.962498 48 H 4.611282 3.468067 4.882079 3.364863 5.263620 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443607 0.000000 9 N 9.191973 11.285785 7.632636 0.000000 10 C 1.321785 1.358185 5.746816 9.971499 0.000000 11 C 2.203600 1.322266 5.675258 11.354399 2.087132 12 C 2.434561 3.603242 3.376415 10.049531 3.473545 13 C 3.298531 4.421957 2.970836 10.012508 4.295786 14 C 4.611643 5.903359 2.477702 10.051610 5.733072 15 C 5.743407 6.944878 3.172318 10.365044 6.792024 16 C 4.715933 6.436311 1.304995 8.894184 5.989420 17 C 6.035518 8.042916 2.306719 7.760582 7.351318 18 C 5.249696 7.376255 1.378657 6.862565 6.556954 19 C 8.258407 10.409520 6.486788 1.163181 9.122552 20 C 5.640060 7.879837 2.462897 5.393198 6.865534 21 C 6.551585 8.803867 3.732641 4.832384 7.731856 22 C 7.276988 9.528786 4.877847 3.510261 8.350386 23 C 7.204006 9.418897 5.089921 2.592233 8.186507 24 C 6.382724 8.558229 4.252103 3.510965 7.368831 25 C 5.549510 7.751130 2.871182 4.833634 6.668339 26 C 4.025736 4.383108 4.427475 11.346585 4.661253 27 C 4.400381 4.501923 5.182646 11.510875 4.789636 28 C 5.486600 5.080470 6.532145 12.823994 5.637985 29 C 6.179177 5.532211 7.208578 13.916888 6.309571 30 C 5.919120 5.431482 6.690827 13.791373 6.212097 31 C 4.911342 4.876140 5.366190 12.572854 5.437264 32 H 2.101011 2.151116 6.367345 9.677894 1.081925 33 H 3.232455 2.149209 6.169130 12.297762 3.147015 34 H 3.259024 5.052407 1.909168 8.164062 4.405573 35 H 5.086667 6.132215 3.322114 10.948006 6.144748 36 H 6.905455 8.931147 3.350740 7.717312 8.204725 37 H 6.918043 9.122081 4.073494 5.635883 8.121076 38 H 8.106628 10.337690 5.835990 3.492965 9.147554 39 H 6.643645 8.709135 4.891972 3.494597 7.511329 40 H 5.140445 7.238494 2.525343 5.647573 6.237480 41 H 4.191264 4.574266 4.924602 10.701398 4.596527 42 H 7.127212 6.259270 8.281618 14.917966 7.135530 43 H 6.715939 6.098105 7.452816 14.705651 6.979595 44 H 3.262335 3.955777 4.086565 10.979598 4.118018 45 H 2.523959 4.187082 2.766756 9.224322 3.751695 46 H 5.647106 6.983160 2.990343 9.638450 6.682050 47 H 6.642244 7.932053 3.470397 10.546073 7.752098 48 H 6.087270 6.954641 4.179387 11.327171 6.993956 11 12 13 14 15 11 C 0.000000 12 C 2.524002 0.000000 13 C 3.392032 1.554173 0.000000 14 C 4.798784 2.543995 1.566130 0.000000 15 C 5.900475 3.918924 2.564087 1.534452 0.000000 16 C 5.454143 2.969520 2.522641 1.504327 2.481264 17 C 7.214235 4.789533 4.817908 3.915590 4.672653 18 C 6.679917 4.387730 4.270434 3.670838 4.346819 19 C 10.391919 8.972290 8.928730 8.920194 9.263488 20 C 7.398477 5.368948 5.283191 4.933641 5.478409 21 C 8.385251 6.411800 6.528681 6.146396 6.769193 22 C 9.267073 7.491987 7.595344 7.344708 7.885278 23 C 9.273070 7.683507 7.629577 7.543543 7.934354 24 C 8.390458 6.839734 6.598440 6.599152 6.872953 25 C 7.412193 5.641163 5.343153 5.237153 5.562539 26 C 3.318758 2.518393 1.525001 2.537999 2.998038 27 C 3.750037 3.587764 2.534549 3.622800 3.664443 28 C 4.414710 4.729558 3.809677 4.770186 4.655595 29 C 4.715152 5.089838 4.354474 5.125940 5.093823 30 C 4.373487 4.400055 3.851707 4.424453 4.634582 31 C 3.677643 3.114000 2.564722 3.127908 3.615238 32 H 3.132067 4.460407 5.220390 6.637047 7.642809 33 H 1.081057 2.859019 3.599937 4.874426 5.924543 34 H 4.410037 2.664939 1.923681 2.471603 3.067179 35 H 4.907341 2.736542 2.168928 1.093389 2.154307 36 H 8.131582 5.747491 5.877206 4.951752 5.671768 37 H 8.624455 6.564707 6.820895 6.312935 7.046941 38 H 10.102343 8.352774 8.556918 8.275476 8.863722 39 H 8.643005 7.296943 6.939628 7.074883 7.214840 40 H 6.866450 5.154975 4.627412 4.613635 4.791198 41 H 4.043582 3.828279 2.726059 3.862698 3.817682 42 H 5.547880 6.138120 5.438361 6.176544 6.057198 43 H 5.015768 5.080936 4.701112 5.099686 5.347005 44 H 2.718225 1.091119 2.189605 2.811993 4.223998 45 H 3.299833 1.091289 2.177408 2.732535 4.178644 46 H 6.089407 4.226983 2.788240 2.170327 1.092454 47 H 6.849593 4.710797 3.515027 2.171381 1.092991 48 H 5.882603 4.241326 2.831439 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433070 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740419 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028625 2.502869 3.717749 1.403200 22 C 5.979280 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800966 24 C 5.545390 4.944536 3.764650 2.452510 2.425280 25 C 4.161828 3.764072 2.486885 3.718497 1.402609 26 C 3.865303 6.247976 5.756493 10.291535 6.763584 27 C 4.872210 7.236520 6.551009 10.521240 7.366527 28 C 6.127007 8.529818 7.904016 11.855481 8.746314 29 C 6.579276 8.992530 8.553772 12.908699 9.547266 30 C 5.875335 8.224134 7.968030 12.731901 9.097779 31 C 4.534173 6.862473 6.616150 11.492464 7.770221 32 H 6.775219 7.952582 7.069776 8.922572 7.168506 33 H 5.731836 7.624318 7.225373 11.305257 8.091918 34 H 2.424965 4.174898 3.159773 7.100838 3.773441 35 H 2.119404 4.264480 4.333111 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829050 2.741551 2.729861 4.583109 2.163347 38 H 6.866513 5.069327 4.648185 2.675324 3.408084 39 H 6.187384 5.883513 4.634031 2.675948 3.408586 40 H 3.784230 4.035146 2.687723 4.592601 2.152538 41 H 4.888304 7.131449 6.270172 9.754743 6.898850 42 H 7.643389 10.059173 9.630047 13.925770 10.617333 43 H 6.521597 8.786907 8.671809 13.628012 9.876388 44 H 3.380714 5.140500 5.009556 9.886025 6.131316 45 H 2.556098 3.926762 3.539927 8.133362 4.485719 46 H 2.767021 4.796515 4.187928 8.574032 5.084261 47 H 2.690499 4.482181 4.395347 9.435574 5.581944 48 H 3.436352 5.706911 5.403333 10.241757 6.526350 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036870 9.077979 9.032043 7.923384 6.713090 27 C 8.699051 9.606446 9.360533 8.138310 7.054112 28 C 10.082311 10.989715 10.719057 9.474684 8.415070 29 C 10.847272 11.854352 11.709788 10.519749 9.378713 30 C 10.332484 11.439684 11.458108 10.362621 9.132400 31 C 8.979029 10.110199 10.190367 9.147516 7.885495 32 H 7.943650 8.395276 8.128053 7.365071 6.854894 33 H 9.105240 10.071981 10.136102 9.237130 8.178827 34 H 5.104353 5.999799 5.847221 4.730695 3.536776 35 H 6.804391 8.074367 8.403292 7.546325 6.171303 36 H 2.932219 4.252797 5.275671 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248797 9.041567 8.664548 7.390559 6.407680 42 H 11.924368 12.920358 12.746744 11.536012 10.416951 43 H 11.065018 12.224416 12.325615 11.275708 10.012777 44 H 7.095805 8.254540 8.567896 7.791585 6.555200 45 H 5.426052 6.526881 6.826047 6.107586 4.917576 46 H 6.441038 7.428562 7.307760 6.150754 4.920215 47 H 6.779449 7.936123 8.091539 7.126734 5.814444 48 H 7.832116 8.935137 8.935196 7.822359 6.540141 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829566 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629884 5.619043 6.440048 7.202218 7.211411 33 H 3.172108 3.703086 4.116922 4.106695 3.623246 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106498 36 H 7.302224 8.312812 9.601030 10.033285 9.220306 37 H 8.340937 9.144511 10.515101 11.166607 10.527337 38 H 10.056282 10.630403 12.016023 12.851380 12.390602 39 H 8.145708 8.175647 9.457369 10.594642 10.579490 40 H 5.894198 6.118585 7.456573 8.468930 8.314550 41 H 2.147720 1.082751 2.148129 3.405831 3.869877 42 H 3.913541 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995995 4.936602 4.994400 4.058948 45 H 3.462984 4.491014 5.717397 6.142306 5.437675 46 H 3.324184 3.653526 4.732288 5.436886 5.220200 47 H 4.007457 4.726537 5.637324 5.957367 5.402894 48 H 2.666446 3.192168 3.926551 4.232579 3.843508 31 32 33 34 35 31 C 0.000000 32 H 6.474603 0.000000 33 H 3.117333 4.163052 0.000000 34 H 4.435089 5.036645 4.986991 0.000000 35 H 2.835091 7.123744 4.777166 3.475619 0.000000 36 H 7.860579 8.756974 8.545837 5.217602 5.207685 37 H 9.150206 8.398944 9.278551 5.632682 6.818053 38 H 11.044906 9.150120 10.910382 7.023273 8.942720 39 H 9.441989 7.419301 9.515365 5.019760 8.084184 40 H 7.127345 6.491081 7.595155 2.753092 5.630438 41 H 3.369629 5.282284 4.264308 3.172371 4.523661 42 H 3.390745 7.983846 4.873795 6.933490 6.066398 43 H 2.136478 7.999715 4.121416 6.557028 4.578821 44 H 2.812315 5.156042 2.675525 3.644543 2.557500 45 H 4.109065 4.601953 3.786085 2.558154 3.022570 46 H 4.247103 7.425423 6.268210 2.647012 3.063004 47 H 4.426435 8.600798 6.839911 3.875622 2.512436 48 H 3.062671 7.887861 5.748549 3.742702 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312340 0.000000 38 H 4.712331 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763968 4.301181 4.959073 2.472385 0.000000 41 H 8.208483 8.804987 10.087248 7.326276 5.427388 42 H 11.096041 12.249669 13.922760 11.569318 9.486836 43 H 9.734052 11.176887 13.144230 11.544613 9.236359 44 H 6.031467 7.107683 9.061872 8.306677 6.113727 45 H 4.832196 5.528395 7.345186 6.678901 4.606632 46 H 5.807441 6.876706 8.453549 6.377414 4.041564 47 H 5.372284 6.965108 8.864937 7.545373 5.158039 48 H 6.703044 8.112084 9.924225 8.087402 5.702756 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953860 2.522405 0.000000 44 H 4.481229 5.994780 4.537598 0.000000 45 H 4.566661 7.201652 6.089240 1.771889 0.000000 46 H 3.494567 6.391079 6.054785 4.766829 4.410029 47 H 4.896183 6.870491 5.981920 4.905970 4.824390 48 H 3.557194 5.128726 4.539431 4.414290 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293910 0.0722099 0.0655455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1840315594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000046 0.000003 0.000002 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 582. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1636 133. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2211 1155. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000080 0.000000600 0.000000293 2 9 0.000000324 0.000001020 0.000000546 3 9 -0.000000402 0.000000443 -0.000000075 4 8 0.000000039 0.000000216 -0.000000444 5 7 0.000000683 -0.000000229 0.000000232 6 7 0.000000644 -0.000000488 0.000000305 7 7 0.000000974 -0.000000440 0.000000397 8 7 -0.000000094 -0.000000059 -0.000000111 9 7 -0.000000425 -0.000001991 -0.000001114 10 6 0.000000799 -0.000000761 0.000000315 11 6 0.000000826 -0.000000079 0.000000666 12 6 0.000000493 0.000000203 0.000000327 13 6 0.000000129 0.000000595 0.000000125 14 6 -0.000000263 0.000000301 0.000000107 15 6 -0.000000515 0.000000810 -0.000000011 16 6 -0.000000514 0.000000576 0.000000063 17 6 -0.000000006 0.000000320 -0.000000040 18 6 -0.000000101 -0.000000153 -0.000000022 19 6 -0.000000394 -0.000001657 -0.000000899 20 6 -0.000000189 -0.000000489 -0.000000383 21 6 -0.000000093 -0.000000662 -0.000000400 22 6 -0.000000044 -0.000001095 -0.000000524 23 6 -0.000000365 -0.000001252 -0.000000764 24 6 -0.000000496 -0.000001077 -0.000000757 25 6 -0.000000361 -0.000000728 -0.000000495 26 6 0.000000091 0.000000462 0.000000280 27 6 -0.000000126 0.000000358 0.000000034 28 6 -0.000000146 0.000000541 0.000000125 29 6 -0.000000050 0.000000932 0.000000331 30 6 0.000000099 0.000001102 0.000000514 31 6 -0.000000036 0.000001036 0.000000467 32 1 0.000000919 -0.000001039 0.000000170 33 1 0.000000851 0.000000196 0.000000609 34 1 -0.000000230 -0.000000376 0.000000220 35 1 -0.000000045 0.000000837 0.000000363 36 1 -0.000000008 0.000000146 0.000000068 37 1 0.000000067 -0.000000510 -0.000000145 38 1 -0.000000028 -0.000001187 -0.000000509 39 1 -0.000000596 -0.000001274 -0.000000897 40 1 -0.000000484 -0.000000594 -0.000000581 41 1 -0.000000287 0.000000095 -0.000000111 42 1 -0.000000074 0.000001064 0.000000382 43 1 0.000000219 0.000001359 0.000000700 44 1 0.000000581 0.000000415 0.000000651 45 1 0.000000542 0.000000022 0.000000351 46 1 -0.000000703 0.000000525 -0.000000272 47 1 -0.000000704 0.000000982 -0.000000086 48 1 -0.000000582 0.000000982 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001991 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000057 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 25 DE= -2.77D-11 DEPred=-3.34D-11 R= 8.29D-01 Trust test= 8.29D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00199 0.00275 0.00306 0.00391 0.00593 Eigenvalues --- 0.00803 0.00948 0.01241 0.01347 0.01621 Eigenvalues --- 0.01794 0.01890 0.02046 0.02067 0.02075 Eigenvalues --- 0.02129 0.02137 0.02173 0.02174 0.02179 Eigenvalues --- 0.02185 0.02202 0.02207 0.02210 0.02228 Eigenvalues --- 0.02235 0.02254 0.02258 0.02289 0.02419 Eigenvalues --- 0.02478 0.02489 0.03099 0.04550 0.04609 Eigenvalues --- 0.04902 0.05062 0.05405 0.05534 0.05603 Eigenvalues --- 0.05700 0.05939 0.06358 0.06613 0.07001 Eigenvalues --- 0.07398 0.08488 0.08530 0.09741 0.12648 Eigenvalues --- 0.14865 0.15496 0.15768 0.15905 0.15954 Eigenvalues --- 0.15997 0.16000 0.16002 0.16007 0.16010 Eigenvalues --- 0.16014 0.16043 0.16132 0.16836 0.18367 Eigenvalues --- 0.18958 0.19397 0.20652 0.22019 0.22078 Eigenvalues --- 0.22575 0.22897 0.23284 0.23396 0.23918 Eigenvalues --- 0.24115 0.24424 0.24675 0.24943 0.24998 Eigenvalues --- 0.25054 0.25306 0.25772 0.25824 0.26985 Eigenvalues --- 0.27733 0.28723 0.29283 0.29438 0.30776 Eigenvalues --- 0.31834 0.33339 0.34285 0.34461 0.34552 Eigenvalues --- 0.34574 0.34693 0.34755 0.34807 0.35328 Eigenvalues --- 0.35415 0.35452 0.35476 0.35489 0.35492 Eigenvalues --- 0.35670 0.35860 0.35963 0.36343 0.36459 Eigenvalues --- 0.39879 0.39937 0.40993 0.41681 0.42320 Eigenvalues --- 0.42900 0.43950 0.45363 0.45822 0.46589 Eigenvalues --- 0.46729 0.46802 0.47182 0.47487 0.47605 Eigenvalues --- 0.47917 0.48017 0.49498 0.51386 0.52106 Eigenvalues --- 0.52690 0.54030 0.54680 0.56896 0.59219 Eigenvalues --- 0.62745 0.67728 1.26072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.04975976D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98560676D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 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0.00000 0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.804250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965432 7.978993 6.698537 2 9 0 -1.994849 10.816563 2.790164 3 9 0 2.389853 9.347514 -0.042769 4 8 0 1.083860 8.428599 4.478991 5 7 0 1.111224 11.213429 5.091373 6 7 0 2.123755 10.940259 5.942228 7 7 0 2.684212 12.647509 4.567205 8 7 0 -0.489078 7.380164 6.492152 9 7 0 3.766019 4.200595 11.973175 10 6 0 3.039612 11.825011 5.587917 11 6 0 1.462966 12.228914 4.281331 12 6 0 -0.109876 10.438917 5.113596 13 6 0 -0.053386 9.196316 4.181821 14 6 0 -1.352373 8.343992 4.379154 15 6 0 -1.368984 7.118756 3.455540 16 6 0 -1.474970 7.895316 5.809768 17 6 0 -2.183593 7.277610 8.053898 18 6 0 -0.863879 7.030626 7.772012 19 6 0 2.981158 4.682679 11.262839 20 6 0 0.123823 6.434240 8.682001 21 6 0 -0.110434 6.363692 10.063708 22 6 0 0.820128 5.787979 10.913046 23 6 0 2.016450 5.274533 10.390349 24 6 0 2.266077 5.346427 9.012749 25 6 0 1.325725 5.921542 8.172211 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187492 9.285899 1.973624 28 6 0 1.301713 9.710970 0.658686 29 6 0 0.337329 10.494438 0.043746 30 6 0 -0.781225 10.861130 0.785603 31 6 0 -0.893293 10.436214 2.099751 32 1 0 3.996179 11.881731 6.090238 33 1 0 0.807133 12.628788 3.520629 34 1 0 0.900370 7.982357 5.329516 35 1 0 -2.211013 8.978553 4.143422 36 1 0 -2.733792 7.069880 8.960439 37 1 0 -1.020530 6.777252 10.485571 38 1 0 0.630998 5.740854 11.980035 39 1 0 3.191140 4.949443 8.608513 40 1 0 1.514309 5.970411 7.105666 41 1 0 1.960584 8.673580 2.420552 42 1 0 0.460210 10.807779 -0.986852 43 1 0 -1.568145 11.472158 0.357359 44 1 0 -0.941382 11.088180 4.835035 45 1 0 -0.252754 10.114972 6.145855 46 1 0 -0.488812 6.497080 3.635181 47 1 0 -2.263945 6.518206 3.637241 48 1 0 -1.370876 7.426660 2.407116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926379 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639536 4.246523 4.795450 0.000000 5 N 5.446437 3.885968 5.610343 2.851498 0.000000 6 N 5.936407 5.187842 6.199019 3.087212 1.350480 7 N 7.632568 5.329526 5.677013 4.513104 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383728 9 N 9.349359 12.699854 13.144106 9.012923 10.177769 10 C 7.217055 5.847237 6.185855 4.073119 2.083091 11 C 6.596622 4.021790 5.278203 3.824289 1.345771 12 C 4.088699 3.015638 5.833345 2.422625 1.446184 13 C 4.036800 2.886379 4.882564 1.403933 2.500469 14 C 2.848635 3.008533 5.879176 2.439746 3.848407 15 C 3.715600 3.808964 5.597712 2.963037 5.059025 16 C 1.737351 4.233434 7.162257 2.933082 4.267829 17 C 1.714705 6.345605 9.526643 4.978050 5.926471 18 C 2.543279 6.358555 8.776420 4.073328 5.346279 19 C 8.189045 11.583237 12.244472 7.978235 9.177927 20 C 3.982950 7.642465 9.473314 4.750203 6.058731 21 C 4.699424 8.734044 10.830306 6.072828 7.052413 22 C 6.073968 9.959516 11.626015 6.959848 7.963173 23 C 6.764815 10.225821 11.206184 6.764762 8.010560 24 C 6.297195 9.316568 9.900830 5.608242 7.150706 25 C 4.981852 7.997116 8.964126 4.470314 6.127124 26 C 5.267687 2.375002 3.626988 2.359586 3.018938 27 C 6.424920 3.624495 2.348469 2.650013 3.666272 28 C 7.595266 4.078340 1.344689 4.035674 4.684269 29 C 7.843592 3.617407 2.352822 4.949384 5.156976 30 C 6.931109 2.343744 3.610120 4.799674 4.716474 31 C 5.610751 1.354533 4.068748 3.687877 3.684013 32 H 8.004087 6.922245 6.827614 4.796023 3.125272 33 H 6.778787 3.415969 5.096034 4.317016 2.136106 34 H 4.101055 4.781560 5.739657 0.977851 3.246690 35 H 2.845502 2.292666 6.231236 3.357268 4.114674 36 H 2.448743 7.256442 10.606465 6.041850 6.850023 37 H 4.423624 8.745549 11.361466 6.575288 7.302152 38 H 6.770361 10.821812 12.674754 7.980896 8.810980 39 H 7.122469 9.755550 9.738058 5.796387 7.478894 40 H 4.926280 7.377190 7.954340 3.623174 5.631083 41 H 6.561192 4.513805 2.589674 2.250740 3.782265 42 H 8.877064 4.504802 2.597535 5.993737 6.126433 43 H 7.373273 2.555470 4.509985 5.769250 5.445810 44 H 4.151681 2.316260 6.157923 3.361807 2.072339 45 H 3.496639 3.845489 6.772845 2.721915 2.044255 46 H 4.208784 4.651896 5.471655 2.629844 5.188888 47 H 3.463744 4.389285 6.573073 3.945370 5.962498 48 H 4.611288 3.468070 4.882080 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450122 6.443610 0.000000 9 N 9.191976 11.285789 7.632635 0.000000 10 C 1.321785 1.358185 5.746821 9.971504 0.000000 11 C 2.203600 1.322266 5.675260 11.354401 2.087132 12 C 2.434560 3.603242 3.376415 10.049529 3.473545 13 C 3.298532 4.421956 2.970836 10.012506 4.295786 14 C 4.611645 5.903359 2.477701 10.051609 5.733074 15 C 5.743408 6.944877 3.172315 10.365039 6.792024 16 C 4.715935 6.436311 1.304995 8.894184 5.989421 17 C 6.035512 8.042909 2.306719 7.760582 7.351312 18 C 5.249695 7.376254 1.378657 6.862565 6.556954 19 C 8.258411 10.409525 6.486788 1.163181 9.122557 20 C 5.640062 7.879838 2.462897 5.393198 6.865537 21 C 6.551578 8.803860 3.732641 4.832384 7.731850 22 C 7.276982 9.528781 4.877846 3.510261 8.350381 23 C 7.204009 9.418900 5.089921 2.592233 8.186511 24 C 6.382736 8.558242 4.252103 3.510965 7.368845 25 C 5.549523 7.751142 2.871182 4.833634 6.668353 26 C 4.025734 4.383104 4.427475 11.346582 4.661250 27 C 4.400377 4.501917 5.182645 11.510870 4.789630 28 C 5.486594 5.080461 6.532144 12.823989 5.637977 29 C 6.179172 5.532202 7.208577 13.916883 6.309564 30 C 5.919117 5.431475 6.690827 13.791371 6.212092 31 C 4.911340 4.876136 5.366191 12.572852 5.437261 32 H 2.101011 2.151116 6.367351 9.677901 1.081925 33 H 3.232455 2.149209 6.169130 12.297763 3.147015 34 H 3.259029 5.052411 1.909168 8.164060 4.405578 35 H 5.086670 6.132215 3.322114 10.948005 6.144751 36 H 6.905447 8.931137 3.350740 7.717313 8.204716 37 H 6.918030 9.122067 4.073493 5.635883 8.121062 38 H 8.106618 10.337679 5.835989 3.492965 9.147543 39 H 6.643664 8.709154 4.891973 3.494597 7.511351 40 H 5.140467 7.238515 2.525344 5.647573 6.237503 41 H 4.191259 4.574261 4.924600 10.701392 4.596522 42 H 7.127207 6.259260 8.281617 14.917960 7.135521 43 H 6.715937 6.098098 7.452817 14.705649 6.979590 44 H 3.262334 3.955778 4.086563 10.979594 4.118018 45 H 2.523957 4.187081 2.766757 9.224318 3.751693 46 H 5.647107 6.983161 2.990337 9.638442 6.682051 47 H 6.642246 7.932052 3.470395 10.546069 7.752099 48 H 6.087269 6.954638 4.179383 11.327165 6.993954 11 12 13 14 15 11 C 0.000000 12 C 2.524002 0.000000 13 C 3.392031 1.554173 0.000000 14 C 4.798784 2.543996 1.566131 0.000000 15 C 5.900474 3.918925 2.564087 1.534452 0.000000 16 C 5.454141 2.969519 2.522641 1.504327 2.481264 17 C 7.214227 4.789524 4.817904 3.915590 4.672657 18 C 6.679915 4.387726 4.270432 3.670837 4.346818 19 C 10.391921 8.972288 8.928728 8.920192 9.263483 20 C 7.398476 5.368945 5.283190 4.933640 5.478406 21 C 8.385244 6.411792 6.528677 6.146395 6.769192 22 C 9.267067 7.491979 7.595340 7.344707 7.885276 23 C 9.273072 7.683505 7.629576 7.543541 7.934349 24 C 8.390467 6.839737 6.598441 6.599151 6.872947 25 C 7.412202 5.641166 5.343156 5.237152 5.562533 26 C 3.318754 2.518393 1.525001 2.538000 2.998040 27 C 3.750032 3.587763 2.534549 3.622800 3.664445 28 C 4.414703 4.729558 3.809677 4.770187 4.655597 29 C 4.715145 5.089839 4.354474 5.125941 5.093827 30 C 4.373482 4.400057 3.851707 4.424455 4.634586 31 C 3.677638 3.114002 2.564723 3.127910 3.615241 32 H 3.132067 4.460407 5.220391 6.637049 7.642810 33 H 1.081057 2.859019 3.599935 4.874424 5.924540 34 H 4.410040 2.664940 1.923682 2.471603 3.067175 35 H 4.907341 2.736545 2.168929 1.093389 2.154307 36 H 8.131572 5.747481 5.877202 4.951752 5.671772 37 H 8.624441 6.564694 6.820888 6.312934 7.046942 38 H 10.102333 8.352764 8.556912 8.275475 8.863721 39 H 8.643020 7.296950 6.939632 7.074883 7.214831 40 H 6.866467 5.154985 4.627419 4.613635 4.791190 41 H 4.043577 3.828277 2.726058 3.862698 3.817683 42 H 5.547873 6.138121 5.438361 6.176546 6.057201 43 H 5.015763 5.080938 4.701113 5.099688 5.347009 44 H 2.718226 1.091119 2.189606 2.811993 4.224000 45 H 3.299833 1.091289 2.177408 2.732538 4.178645 46 H 6.089407 4.226983 2.788241 2.170327 1.092454 47 H 6.849592 4.710798 3.515027 2.171380 1.092991 48 H 5.882601 4.241326 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740419 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486885 3.718497 1.402609 26 C 3.865303 6.247974 5.756492 10.291532 6.763582 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127007 8.529816 7.904014 11.855475 8.746311 29 C 6.579276 8.992529 8.553771 12.908695 9.547264 30 C 5.875336 8.224133 7.968030 12.731899 9.097778 31 C 4.534174 6.862471 6.616149 11.492463 7.770221 32 H 6.775222 7.952577 7.069777 8.922579 7.168510 33 H 5.731833 7.624309 7.225370 11.305258 8.091916 34 H 2.424965 4.174896 3.159771 7.100836 3.773440 35 H 2.119404 4.264479 4.333111 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829049 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187384 5.883513 4.634031 2.675948 3.408586 40 H 3.784230 4.035145 2.687723 4.592601 2.152538 41 H 4.888303 7.131446 6.270168 9.754737 6.898846 42 H 7.643390 10.059172 9.630046 13.925766 10.617331 43 H 6.521599 8.786907 8.671810 13.628011 9.876388 44 H 3.380710 5.140487 5.009549 9.886021 6.131310 45 H 2.556098 3.926754 3.539922 8.133358 4.485715 46 H 2.767020 4.796517 4.187925 8.574025 5.084256 47 H 2.690500 4.482188 4.395349 9.435571 5.581943 48 H 3.436352 5.706914 5.403332 10.241750 6.526347 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036865 9.077974 9.032041 7.923385 6.713092 27 C 8.699045 9.606439 9.360528 8.138309 7.054112 28 C 10.082305 10.989708 10.719052 9.474682 8.415070 29 C 10.847267 11.854347 11.709784 10.519749 9.378713 30 C 10.332481 11.439681 11.458106 10.362622 9.132401 31 C 8.979026 10.110196 10.190366 9.147518 7.885497 32 H 7.943645 8.395272 8.128059 7.365088 6.854910 33 H 9.105232 10.071975 10.136102 9.237137 8.178833 34 H 5.104349 5.999795 5.847219 4.730697 3.536779 35 H 6.804390 8.074366 8.403291 7.546325 6.171303 36 H 2.932220 4.252798 5.275671 5.288830 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248790 9.041559 8.664543 7.390557 6.407678 42 H 11.924363 12.920353 12.746741 11.536011 10.416951 43 H 11.065016 12.224413 12.325614 11.275710 10.012779 44 H 7.095794 8.254530 8.567892 7.791586 6.555202 45 H 5.426042 6.526872 6.826043 6.107587 4.917578 46 H 6.441035 7.428558 7.307753 6.150744 4.920206 47 H 6.779452 7.936125 8.091537 7.126728 5.814438 48 H 7.832115 8.935134 8.935191 7.822352 6.540134 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629882 5.619037 6.440039 7.202210 7.211405 33 H 3.172103 3.703081 4.116915 4.106687 3.623239 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766024 4.043801 5.001906 5.059575 4.106500 36 H 7.302222 8.312809 9.601029 10.033284 9.220306 37 H 8.340931 9.144503 10.515093 11.166601 10.527332 38 H 10.056276 10.630395 12.016015 12.851373 12.390597 39 H 8.145711 8.175648 9.457369 10.594642 10.579492 40 H 5.894203 6.118589 7.456576 8.468933 8.314554 41 H 2.147720 1.082751 2.148129 3.405831 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995998 4.936605 4.994405 4.058953 45 H 3.462984 4.491011 5.717395 6.142306 5.437677 46 H 3.324187 3.653530 4.732292 5.436891 5.220205 47 H 4.007458 4.726538 5.637326 5.957370 5.402896 48 H 2.666447 3.192168 3.926552 4.232582 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474599 0.000000 33 H 3.117327 4.163051 0.000000 34 H 4.435089 5.036650 4.986992 0.000000 35 H 2.835093 7.123747 4.777165 3.475619 0.000000 36 H 7.860577 8.756967 8.545826 5.217599 5.207685 37 H 9.150200 8.398931 9.278538 5.632676 6.818052 38 H 11.044902 9.150110 10.910372 7.023268 8.942719 39 H 9.441993 7.419327 9.515377 5.019763 8.084184 40 H 7.127350 6.491107 7.595168 2.753100 5.630438 41 H 3.369629 5.282279 4.264304 3.172367 4.523661 42 H 3.390745 7.983837 4.873788 6.933488 6.066400 43 H 2.136478 7.999710 4.121410 6.557029 4.578823 44 H 2.812321 5.156042 2.675527 3.644543 2.557502 45 H 4.109068 4.601952 3.786086 2.558153 3.022576 46 H 4.247108 7.425423 6.268209 2.647007 3.063004 47 H 4.426437 8.600799 6.839908 3.875619 2.512435 48 H 3.062674 7.887859 5.748546 3.742697 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312342 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302771 4.960081 4.306718 0.000000 40 H 4.763966 4.301181 4.959073 2.472385 0.000000 41 H 8.208479 8.804978 10.087239 7.326277 5.427391 42 H 11.096041 12.249663 13.922753 11.569318 9.486838 43 H 9.734052 11.176883 13.144226 11.544616 9.236363 44 H 6.031453 7.107667 9.061859 8.306682 6.113734 45 H 4.832185 5.528381 7.345174 6.678906 4.606640 46 H 5.807444 6.876705 8.453546 6.377403 4.041552 47 H 5.372293 6.965114 8.864941 7.545364 5.158028 48 H 6.703049 8.112084 9.924223 8.087393 5.702747 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994785 4.537605 0.000000 45 H 4.566656 7.201653 6.089244 1.771889 0.000000 46 H 3.494570 6.391084 6.054790 4.766830 4.410028 47 H 4.896184 6.870494 5.981923 4.905970 4.824392 48 H 3.557193 5.128729 4.539436 4.414293 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843200773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000002 0.000003 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2422 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3150 1519. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000124 0.000000597 0.000000330 2 9 0.000000381 0.000001011 0.000000695 3 9 -0.000000406 0.000000437 -0.000000062 4 8 -0.000000002 -0.000000018 -0.000000216 5 7 0.000000573 -0.000000080 0.000000303 6 7 0.000000713 -0.000000531 0.000000310 7 7 0.000000914 -0.000000467 0.000000411 8 7 -0.000000037 -0.000000063 -0.000000045 9 7 -0.000000471 -0.000001993 -0.000001133 10 6 0.000000841 -0.000000731 0.000000307 11 6 0.000000868 -0.000000116 0.000000554 12 6 0.000000505 0.000000114 0.000000303 13 6 0.000000151 0.000000528 0.000000185 14 6 -0.000000147 0.000000333 0.000000133 15 6 -0.000000525 0.000000848 -0.000000035 16 6 -0.000000496 0.000000608 0.000000004 17 6 0.000000021 0.000000248 -0.000000047 18 6 -0.000000156 -0.000000159 0.000000086 19 6 -0.000000116 -0.000001779 -0.000000703 20 6 -0.000000214 -0.000000452 -0.000000446 21 6 -0.000000098 -0.000000633 -0.000000461 22 6 -0.000000239 -0.000001036 -0.000000452 23 6 -0.000000446 -0.000001222 -0.000000808 24 6 -0.000000460 -0.000001037 -0.000000965 25 6 -0.000000438 -0.000000701 -0.000000496 26 6 -0.000000044 0.000000512 0.000000219 27 6 -0.000000067 0.000000357 -0.000000048 28 6 -0.000000222 0.000000590 0.000000058 29 6 -0.000000019 0.000000918 0.000000351 30 6 0.000000170 0.000001075 0.000000480 31 6 -0.000000032 0.000000945 0.000000435 32 1 0.000000923 -0.000001034 0.000000201 33 1 0.000000869 0.000000216 0.000000651 34 1 -0.000000239 -0.000000240 0.000000079 35 1 -0.000000029 0.000000913 0.000000308 36 1 -0.000000017 0.000000139 0.000000059 37 1 0.000000064 -0.000000541 -0.000000139 38 1 -0.000000035 -0.000001223 -0.000000482 39 1 -0.000000549 -0.000001275 -0.000000888 40 1 -0.000000458 -0.000000584 -0.000000553 41 1 -0.000000317 0.000000120 -0.000000122 42 1 -0.000000086 0.000001065 0.000000393 43 1 0.000000215 0.000001360 0.000000709 44 1 0.000000545 0.000000465 0.000000583 45 1 0.000000478 0.000000025 0.000000333 46 1 -0.000000704 0.000000539 -0.000000267 47 1 -0.000000701 0.000000979 -0.000000078 48 1 -0.000000586 0.000000973 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001993 RMS 0.000000589 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 0.000000058 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 26 DE= -6.37D-12 DEPred=-3.80D-12 R= 1.67D+00 Trust test= 1.67D+00 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00197 0.00268 0.00307 0.00390 0.00597 Eigenvalues --- 0.00799 0.00940 0.01202 0.01372 0.01619 Eigenvalues --- 0.01794 0.01889 0.02044 0.02067 0.02074 Eigenvalues --- 0.02129 0.02137 0.02173 0.02174 0.02182 Eigenvalues --- 0.02185 0.02202 0.02208 0.02210 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02291 0.02416 Eigenvalues --- 0.02479 0.02489 0.03077 0.04560 0.04611 Eigenvalues --- 0.04860 0.05058 0.05399 0.05534 0.05599 Eigenvalues --- 0.05704 0.05934 0.06393 0.06617 0.07011 Eigenvalues --- 0.07407 0.08507 0.08539 0.09731 0.12649 Eigenvalues --- 0.14902 0.15482 0.15768 0.15908 0.15952 Eigenvalues --- 0.15997 0.16000 0.16002 0.16007 0.16009 Eigenvalues --- 0.16015 0.16044 0.16127 0.16833 0.18332 Eigenvalues --- 0.18951 0.19442 0.20688 0.22009 0.22061 Eigenvalues --- 0.22564 0.22896 0.23295 0.23407 0.23929 Eigenvalues --- 0.24134 0.24386 0.24686 0.24942 0.24993 Eigenvalues --- 0.25055 0.25381 0.25774 0.25857 0.26984 Eigenvalues --- 0.27779 0.28800 0.29279 0.29438 0.30789 Eigenvalues --- 0.31892 0.33336 0.34292 0.34460 0.34553 Eigenvalues --- 0.34579 0.34698 0.34777 0.34805 0.35327 Eigenvalues --- 0.35415 0.35452 0.35479 0.35489 0.35492 Eigenvalues --- 0.35670 0.35858 0.35963 0.36343 0.36538 Eigenvalues --- 0.39820 0.39946 0.41052 0.41689 0.42312 Eigenvalues --- 0.42876 0.43996 0.45368 0.45740 0.46570 Eigenvalues --- 0.46731 0.46802 0.47245 0.47448 0.47619 Eigenvalues --- 0.47926 0.48019 0.49225 0.51393 0.52117 Eigenvalues --- 0.52665 0.53982 0.54734 0.56969 0.59214 Eigenvalues --- 0.62658 0.67702 1.26046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.79097925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97225134D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 -0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 -0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 -0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 -0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15730 -0.00000 0.00000 -0.00000 -0.00000 2.15730 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 -0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 -0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 -0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 -0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 -0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00001 -0.00001 3.11676 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27957 0.00000 0.00000 0.00000 0.00000 1.27957 D6 -0.82348 -0.00000 0.00000 0.00000 0.00000 -0.82348 D7 -2.92257 0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 -0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00238 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11410 0.00000 0.00000 0.00000 0.00000 -3.11409 D13 0.03885 -0.00000 0.00000 0.00000 0.00000 0.03886 D14 -1.55657 -0.00000 0.00000 -0.00001 -0.00001 -1.55658 D15 2.58040 -0.00000 0.00000 -0.00001 -0.00001 2.58038 D16 0.54179 -0.00000 0.00000 -0.00001 -0.00001 0.54178 D17 1.55219 -0.00000 0.00000 -0.00001 -0.00001 1.55217 D18 -0.59403 -0.00000 0.00000 -0.00001 -0.00001 -0.59405 D19 -2.63264 -0.00000 0.00000 -0.00001 -0.00001 -2.63265 D20 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D27 -3.12397 0.00000 0.00000 0.00001 0.00001 -3.12397 D28 0.01389 -0.00000 0.00000 -0.00000 -0.00000 0.01389 D29 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92767 0.00000 0.00000 -0.00001 -0.00001 0.92766 D31 3.04236 0.00000 0.00000 -0.00001 -0.00001 3.04235 D32 -1.12670 -0.00000 0.00000 -0.00001 -0.00001 -1.12671 D33 3.05633 0.00000 0.00000 -0.00001 -0.00001 3.05632 D34 -1.11217 0.00000 0.00000 -0.00001 -0.00001 -1.11218 D35 1.00195 -0.00000 0.00000 -0.00001 -0.00001 1.00195 D36 -1.13998 0.00000 0.00000 -0.00001 -0.00001 -1.13998 D37 0.97471 0.00000 0.00000 -0.00001 -0.00001 0.97471 D38 3.08884 -0.00000 0.00000 -0.00001 -0.00001 3.08883 D39 -1.05738 -0.00000 0.00000 -0.00000 -0.00000 -1.05738 D40 1.07234 -0.00000 0.00000 -0.00000 -0.00000 1.07234 D41 3.13638 0.00000 0.00000 -0.00000 -0.00000 3.13638 D42 3.11621 -0.00000 0.00000 -0.00000 -0.00000 3.11621 D43 -1.03726 -0.00000 0.00000 -0.00000 -0.00000 -1.03726 D44 1.02678 -0.00000 0.00000 -0.00000 -0.00000 1.02678 D45 1.00880 0.00000 0.00000 -0.00000 -0.00000 1.00880 D46 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D47 -1.08063 0.00000 0.00000 -0.00000 -0.00000 -1.08063 D48 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01116 D49 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D50 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 D51 -1.05718 -0.00000 0.00000 0.00000 0.00000 -1.05718 D52 -2.10988 0.00000 0.00000 0.00000 0.00000 -2.10988 D53 1.04491 0.00000 0.00000 0.00000 0.00000 1.04491 D54 1.00813 0.00000 0.00000 0.00000 0.00000 1.00813 D55 3.10308 0.00000 0.00000 0.00000 0.00000 3.10308 D56 -1.09005 0.00000 0.00000 0.00000 0.00000 -1.09004 D57 -1.13159 -0.00000 0.00000 -0.00000 -0.00000 -1.13159 D58 0.96336 -0.00000 0.00000 -0.00000 -0.00000 0.96336 D59 3.05342 -0.00000 0.00000 -0.00000 -0.00000 3.05342 D60 3.08706 -0.00000 0.00000 -0.00000 -0.00000 3.08706 D61 -1.10117 -0.00000 0.00000 -0.00000 -0.00000 -1.10117 D62 0.98889 -0.00000 0.00000 -0.00000 -0.00000 0.98889 D63 2.36257 0.00000 0.00000 0.00001 0.00001 2.36258 D64 -0.80743 0.00000 0.00000 -0.00000 -0.00000 -0.80743 D65 -1.76948 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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 0.000021 0.000004 NO Predicted change in Energy=-8.980225D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965432 7.978997 6.698540 2 9 0 -1.994848 10.816568 2.790167 3 9 0 2.389838 9.347500 -0.042779 4 8 0 1.083860 8.428604 4.478994 5 7 0 1.111230 11.213430 5.091371 6 7 0 2.123751 10.940265 5.942241 7 7 0 2.684234 12.647493 4.567201 8 7 0 -0.489077 7.380172 6.492156 9 7 0 3.766021 4.200595 11.973173 10 6 0 3.039617 11.825006 5.587928 11 6 0 1.462988 12.228902 4.281319 12 6 0 -0.109874 10.438925 5.113592 13 6 0 -0.053385 9.196321 4.181821 14 6 0 -1.352373 8.343999 4.379157 15 6 0 -1.368985 7.118761 3.455545 16 6 0 -1.474969 7.895325 5.809772 17 6 0 -2.183595 7.277610 8.053899 18 6 0 -0.863880 7.030630 7.772015 19 6 0 2.981159 4.682679 11.262838 20 6 0 0.123823 6.434242 8.682002 21 6 0 -0.110450 6.363660 10.063706 22 6 0 0.820112 5.787946 10.913043 23 6 0 2.016450 5.274534 10.390349 24 6 0 2.266093 5.346462 9.012753 25 6 0 1.325740 5.921576 8.172216 26 6 0 0.070943 9.646302 2.730033 27 6 0 1.187486 9.285894 1.973619 28 6 0 1.301703 9.710960 0.658679 29 6 0 0.337318 10.494429 0.043741 30 6 0 -0.781232 10.861126 0.785601 31 6 0 -0.893296 10.436214 2.099751 32 1 0 3.996179 11.881727 6.090259 33 1 0 0.807167 12.628770 3.520604 34 1 0 0.900369 7.982364 5.329519 35 1 0 -2.211013 8.978559 4.143424 36 1 0 -2.733795 7.069878 8.960438 37 1 0 -1.020559 6.777192 10.485567 38 1 0 0.630970 5.740794 11.980027 39 1 0 3.191169 4.949504 8.608520 40 1 0 1.514336 5.970471 7.105675 41 1 0 1.960578 8.673575 2.420547 42 1 0 0.460196 10.807767 -0.986859 43 1 0 -1.568152 11.472155 0.357358 44 1 0 -0.941376 11.088191 4.835026 45 1 0 -0.252757 10.114983 6.145851 46 1 0 -0.488813 6.497085 3.635187 47 1 0 -2.263946 6.518212 3.637248 48 1 0 -1.370878 7.426663 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926380 0.000000 3 F 8.717632 5.423027 0.000000 4 O 4.639537 4.246522 4.795454 0.000000 5 N 5.446442 3.885970 5.610351 2.851493 0.000000 6 N 5.936403 5.187844 6.199046 3.087216 1.350480 7 N 7.632574 5.329535 5.677019 4.513092 2.192174 8 N 2.556075 5.270757 7.407017 2.761551 4.383726 9 N 9.349360 12.699854 13.144110 9.012923 10.177769 10 C 7.217054 5.847244 6.185881 4.073115 2.083092 11 C 6.596632 4.021797 5.278196 3.824274 1.345771 12 C 4.088706 3.015633 5.833347 2.422624 1.446184 13 C 4.036802 2.886377 4.882565 1.403933 2.500468 14 C 2.848635 3.008531 5.879174 2.439746 3.848406 15 C 3.715597 3.808964 5.597705 2.963037 5.059023 16 C 1.737351 4.233432 7.162256 2.933082 4.267828 17 C 1.714705 6.345606 9.526643 4.978052 5.926477 18 C 2.543279 6.358555 8.776421 4.073329 5.346282 19 C 8.189046 11.583237 12.244476 7.978235 9.177927 20 C 3.982949 7.642464 9.473316 4.750204 6.058733 21 C 4.699423 8.734054 10.830317 6.072840 7.052438 22 C 6.073967 9.959525 11.626026 6.959858 7.963196 23 C 6.764815 10.225821 11.206187 6.764762 8.010560 24 C 6.297196 9.316558 9.900822 5.608231 7.150683 25 C 4.981853 7.997105 8.964118 4.470301 6.127099 26 C 5.267688 2.375001 3.626988 2.359588 3.018942 27 C 6.424920 3.624495 2.348469 2.650016 3.666278 28 C 7.595265 4.078340 1.344689 4.035677 4.684277 29 C 7.843591 3.617407 2.352822 4.949386 5.156983 30 C 6.931108 2.343744 3.610120 4.799675 4.716481 31 C 5.610751 1.354533 4.068748 3.687877 3.684017 32 H 8.004082 6.922252 6.827649 4.796022 3.125272 33 H 6.778803 3.415977 5.096007 4.316997 2.136106 34 H 4.101054 4.781558 5.739660 0.977851 3.246686 35 H 2.845503 2.292663 6.231232 3.357268 4.114675 36 H 2.448742 7.256443 10.606465 6.041852 6.850031 37 H 4.423623 8.745569 11.361486 6.575308 7.302198 38 H 6.770360 10.821826 12.674771 7.980911 8.811015 39 H 7.122470 9.755533 9.738042 5.796367 7.478854 40 H 4.926282 7.377169 7.954321 3.623145 5.631033 41 H 6.561192 4.513805 2.589674 2.250744 3.782269 42 H 8.877061 4.504802 2.597535 5.993739 6.126442 43 H 7.373272 2.555470 4.509985 5.769251 5.445816 44 H 4.151695 2.316253 6.157920 3.361807 2.072340 45 H 3.496643 3.845480 6.772849 2.721917 2.044254 46 H 4.208781 4.651896 5.471649 2.629844 5.188885 47 H 3.463739 4.389285 6.573065 3.945370 5.962497 48 H 4.611285 3.468071 4.882070 3.364860 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450117 6.443603 0.000000 9 N 9.191972 11.285777 7.632636 0.000000 10 C 1.321785 1.358185 5.746813 9.971492 0.000000 11 C 2.203600 1.322266 5.675256 11.354395 2.087132 12 C 2.434560 3.603242 3.376419 10.049536 3.473545 13 C 3.298536 4.421952 2.970837 10.012508 4.295787 14 C 4.611645 5.903357 2.477701 10.051609 5.733073 15 C 5.743410 6.944872 3.172314 10.365036 6.792023 16 C 4.715930 6.436307 1.304995 8.894184 5.989416 17 C 6.035509 8.042913 2.306719 7.760583 7.351310 18 C 5.249691 7.376252 1.378657 6.862566 6.556948 19 C 8.258407 10.409513 6.486788 1.163181 9.122546 20 C 5.640058 7.879834 2.462896 5.393199 6.865529 21 C 6.551598 8.803884 3.732643 4.832384 7.731870 22 C 7.277000 9.528800 4.877848 3.510262 8.350397 23 C 7.204005 9.418891 5.089921 2.592233 8.186501 24 C 6.382707 8.558202 4.252100 3.510966 7.368806 25 C 5.549491 7.751103 2.871179 4.833634 6.668313 26 C 4.025747 4.383106 4.427475 11.346584 4.661260 27 C 4.400397 4.501919 5.182646 11.510873 4.789647 28 C 5.486617 5.080468 6.532144 12.823992 5.637999 29 C 6.179192 5.532214 7.208577 13.916886 6.309586 30 C 5.919132 5.431488 6.690827 13.791373 6.212110 31 C 4.911351 4.876145 5.366191 12.572854 5.437273 32 H 2.101011 2.151116 6.367341 9.677884 1.081925 33 H 3.232455 2.149209 6.169128 12.297759 3.147015 34 H 3.259029 5.052399 1.909167 8.164061 4.405572 35 H 5.086670 6.132218 3.322114 10.948007 6.144752 36 H 6.905444 8.931145 3.350740 7.717316 8.204715 37 H 6.918069 9.122115 4.073499 5.635883 8.121104 38 H 8.106649 10.337716 5.835992 3.492965 9.147576 39 H 6.643616 8.709091 4.891968 3.494597 7.511289 40 H 5.140410 7.238447 2.525337 5.647574 6.237436 41 H 4.191281 4.574257 4.924601 10.701395 4.596537 42 H 7.127229 6.259275 8.281617 14.917963 7.135546 43 H 6.715949 6.098114 7.452816 14.705651 6.979607 44 H 3.262332 3.955781 4.086570 10.979604 4.118018 45 H 2.523952 4.187081 2.766761 9.224329 3.751691 46 H 5.647109 6.983151 2.990336 9.638438 6.682048 47 H 6.642246 7.932048 3.470394 10.546066 7.752097 48 H 6.087273 6.954634 4.179383 11.327162 6.993956 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392025 1.554173 0.000000 14 C 4.798782 2.543996 1.566131 0.000000 15 C 5.900467 3.918925 2.564086 1.534452 0.000000 16 C 5.454141 2.969521 2.522641 1.504327 2.481264 17 C 7.214237 4.789534 4.817908 3.915590 4.672653 18 C 6.679918 4.387734 4.270435 3.670837 4.346816 19 C 10.391916 8.972295 8.928731 8.920192 9.263481 20 C 7.398477 5.368953 5.283192 4.933640 5.478403 21 C 8.385270 6.411818 6.528690 6.146398 6.769186 22 C 9.267090 7.492003 7.595352 7.344709 7.885270 23 C 9.273068 7.683512 7.629578 7.543541 7.934346 24 C 8.390437 6.839727 6.598432 6.599147 6.872947 25 C 7.412170 5.641153 5.343145 5.237148 5.562534 26 C 3.318750 2.518393 1.525001 2.537998 2.998037 27 C 3.750024 3.587765 2.534550 3.622798 3.664440 28 C 4.414698 4.729559 3.809677 4.770184 4.655591 29 C 4.715146 5.089839 4.354474 5.125938 5.093822 30 C 4.373486 4.400055 3.851707 4.424453 4.634583 31 C 3.677642 3.114000 2.564722 3.127908 3.615239 32 H 3.132067 4.460407 5.220394 6.637048 7.642810 33 H 1.081057 2.859020 3.599925 4.874422 5.924531 34 H 4.410028 2.664941 1.923681 2.471601 3.067174 35 H 4.907344 2.736545 2.168929 1.093389 2.154307 36 H 8.131585 5.747492 5.877205 4.951752 5.671767 37 H 8.624491 6.564736 6.820911 6.312941 7.046934 38 H 10.102371 8.352797 8.556929 8.275479 8.863713 39 H 8.642968 7.296927 6.939615 7.074877 7.214834 40 H 6.866409 5.154952 4.627394 4.613627 4.791196 41 H 4.043565 3.828280 2.726059 3.862696 3.817677 42 H 5.547875 6.138120 5.438361 6.176543 6.057196 43 H 5.015771 5.080936 4.701112 5.099686 5.347006 44 H 2.718231 1.091119 2.189606 2.811997 4.224002 45 H 3.299835 1.091289 2.177407 2.732536 4.178643 46 H 6.089396 4.226983 2.788241 2.170327 1.092454 47 H 6.849588 4.710798 3.515026 2.171380 1.092991 48 H 5.882594 4.241325 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740420 6.611024 5.699390 0.000000 20 C 3.597305 2.535736 1.469460 4.230019 0.000000 21 C 4.722696 3.028623 2.502869 3.717749 1.403200 22 C 5.979282 4.406365 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429053 2.800966 24 C 5.545389 4.944538 3.764649 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247976 5.756494 10.291534 6.763584 27 C 4.872210 7.236518 6.551009 10.521238 7.366526 28 C 6.127006 8.529816 7.904015 11.855478 8.746313 29 C 6.579275 8.992529 8.553771 12.908698 9.547265 30 C 5.875334 8.224134 7.968031 12.731901 9.097779 31 C 4.534173 6.862473 6.616150 11.492464 7.770222 32 H 6.775215 7.952570 7.069768 8.922562 7.168498 33 H 5.731835 7.624325 7.225376 11.305255 8.091920 34 H 2.424964 4.174896 3.159772 7.100837 3.773440 35 H 2.119404 4.264481 4.333113 9.803025 5.702955 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829054 2.741546 2.729862 4.583109 2.163347 38 H 6.866515 5.069325 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784226 4.035150 2.687723 4.592601 2.152538 41 H 4.888303 7.131448 6.270171 9.754740 6.898848 42 H 7.643388 10.059172 9.630047 13.925768 10.617332 43 H 6.521597 8.786907 8.671810 13.628012 9.876389 44 H 3.380717 5.140503 5.009562 9.886032 6.131323 45 H 2.556098 3.926763 3.539932 8.133369 4.485726 46 H 2.767020 4.796511 4.187921 8.574021 5.084252 47 H 2.690500 4.482182 4.395345 9.435568 5.581939 48 H 3.436352 5.706911 5.403329 10.241748 6.526344 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402864 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036878 9.077985 9.032043 7.923376 6.713081 27 C 8.699057 9.606451 9.360531 8.138300 7.054102 28 C 10.082317 10.989719 10.719055 9.474674 8.415061 29 C 10.847278 11.854358 11.709786 10.519740 9.378703 30 C 10.332492 11.439691 11.458107 10.362613 9.132391 31 C 8.979038 10.110206 10.190367 9.147509 7.885487 32 H 7.943660 8.395284 8.128044 7.365043 6.854866 33 H 9.105262 10.072000 10.136101 9.237109 8.178805 34 H 5.104359 5.999804 5.847220 4.730687 3.536766 35 H 6.804395 8.074371 8.403292 7.546322 6.171299 36 H 2.932215 4.252795 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248802 9.041571 8.664545 7.390549 6.407669 42 H 11.924374 12.920363 12.746742 11.536003 10.416942 43 H 11.065027 12.224423 12.325615 11.275701 10.012769 44 H 7.095824 8.254557 8.567903 7.791580 6.555193 45 H 5.426073 6.526899 6.826054 6.107580 4.917567 46 H 6.441026 7.428549 7.307748 6.150745 4.920208 47 H 6.779439 7.936113 8.091533 7.126732 5.814444 48 H 7.832109 8.935129 8.935187 7.822351 6.540134 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629895 5.619060 6.440069 7.202238 7.211427 33 H 3.172088 3.703056 4.116891 4.106671 3.623233 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766022 4.043799 5.001903 5.059571 4.106496 36 H 7.302224 8.312810 9.601029 10.033284 9.220306 37 H 8.340952 9.144524 10.515114 11.166621 10.527352 38 H 10.056293 10.630412 12.016032 12.851390 12.390614 39 H 8.145694 8.175630 9.457352 10.594626 10.579476 40 H 5.894180 6.118566 7.456555 8.468912 8.314534 41 H 2.147720 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995996 4.936602 4.994400 4.058947 45 H 3.462984 4.491014 5.717397 6.142306 5.437674 46 H 3.324185 3.653525 4.732287 5.436888 5.220202 47 H 4.007455 4.726533 5.637319 5.957363 5.402892 48 H 2.666443 3.192161 3.926544 4.232575 3.843507 31 32 33 34 35 31 C 0.000000 32 H 6.474614 0.000000 33 H 3.117322 4.163052 0.000000 34 H 4.435089 5.036646 4.986978 0.000000 35 H 2.835090 7.123747 4.777169 3.475618 0.000000 36 H 7.860578 8.756961 8.545846 5.217600 5.207686 37 H 9.150221 8.398969 9.278591 5.632694 6.818062 38 H 11.044918 9.150140 10.910412 7.023281 8.942725 39 H 9.441976 7.419258 9.515328 5.019746 8.084178 40 H 7.127329 6.491036 7.595114 2.753070 5.630430 41 H 3.369629 5.282301 4.264276 3.172371 4.523659 42 H 3.390745 7.983869 4.873773 6.933489 6.066396 43 H 2.136478 7.999731 4.121411 6.557029 4.578820 44 H 2.812315 5.156041 2.675536 3.644545 2.557506 45 H 4.109064 4.601948 3.786090 2.558156 3.022572 46 H 4.247106 7.425423 6.268194 2.647006 3.063004 47 H 4.426434 8.600798 6.839902 3.875617 2.512435 48 H 3.062672 7.887864 5.748533 3.742695 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312327 0.000000 38 H 4.712327 2.456640 0.000000 39 H 6.302779 4.960081 4.306718 0.000000 40 H 4.763975 4.301182 4.959073 2.472385 0.000000 41 H 8.208481 8.804999 10.087256 7.326259 5.427368 42 H 11.096040 12.249682 13.922769 11.569302 9.486819 43 H 9.734052 11.176903 13.144242 11.544600 9.236343 44 H 6.031470 7.107714 9.061896 8.306663 6.113707 45 H 4.832196 5.528427 7.345211 6.678887 4.606610 46 H 5.807438 6.876694 8.453535 6.377407 4.041561 47 H 5.372285 6.965096 8.864925 7.545374 5.158045 48 H 6.703044 8.112079 9.924217 8.087393 5.702750 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481230 5.994780 4.537598 0.000000 45 H 4.566662 7.201652 6.089240 1.771889 0.000000 46 H 3.494564 6.391080 6.054788 4.766832 4.410028 47 H 4.896178 6.870487 5.981919 4.905973 4.824390 48 H 3.557185 5.128722 4.539433 4.414293 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293910 0.0722099 0.0655455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1842700065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000029 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3158 1678. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2818 2697. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 0.000000617 0.000000348 2 9 0.000000272 0.000001069 0.000000546 3 9 -0.000000284 0.000000413 -0.000000134 4 8 -0.000000083 0.000000067 -0.000000264 5 7 0.000000655 -0.000000111 0.000000361 6 7 0.000000805 -0.000000506 0.000000328 7 7 0.000000968 -0.000000413 0.000000360 8 7 -0.000000304 0.000000213 -0.000000414 9 7 -0.000000502 -0.000001942 -0.000001172 10 6 0.000000708 -0.000000846 0.000000334 11 6 0.000000826 -0.000000019 0.000000549 12 6 0.000000459 0.000000040 0.000000338 13 6 0.000000081 0.000000492 0.000000079 14 6 -0.000000260 0.000000530 0.000000179 15 6 -0.000000565 0.000000777 -0.000000030 16 6 0.000000034 0.000000218 0.000000149 17 6 -0.000000305 0.000000339 0.000000044 18 6 -0.000000151 -0.000000130 -0.000000281 19 6 -0.000000510 -0.000001600 -0.000001052 20 6 -0.000000133 -0.000000533 -0.000000134 21 6 -0.000000106 -0.000000699 -0.000000225 22 6 0.000000088 -0.000001116 -0.000000622 23 6 -0.000000302 -0.000001301 -0.000000577 24 6 -0.000000479 -0.000001142 -0.000000588 25 6 -0.000000212 -0.000000766 -0.000000646 26 6 0.000000062 0.000000534 0.000000179 27 6 -0.000000273 0.000000403 0.000000133 28 6 -0.000000252 0.000000564 0.000000202 29 6 -0.000000085 0.000000960 0.000000326 30 6 0.000000059 0.000001069 0.000000623 31 6 0.000000281 0.000000865 0.000000412 32 1 0.000000918 -0.000001028 0.000000181 33 1 0.000000844 0.000000219 0.000000661 34 1 -0.000000164 -0.000000179 -0.000000026 35 1 0.000000006 0.000000846 0.000000381 36 1 0.000000022 0.000000173 0.000000104 37 1 0.000000097 -0.000000494 -0.000000179 38 1 -0.000000038 -0.000001171 -0.000000526 39 1 -0.000000599 -0.000001280 -0.000000918 40 1 -0.000000514 -0.000000601 -0.000000564 41 1 -0.000000265 0.000000105 -0.000000125 42 1 -0.000000071 0.000001074 0.000000365 43 1 0.000000219 0.000001367 0.000000688 44 1 0.000000629 0.000000411 0.000000618 45 1 0.000000489 0.000000084 0.000000356 46 1 -0.000000727 0.000000533 -0.000000279 47 1 -0.000000700 0.000000954 -0.000000099 48 1 -0.000000602 0.000000942 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000065 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= -5.55D-11 DEPred=-8.98D-12 R= 6.18D+00 Trust test= 6.18D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00195 0.00271 0.00304 0.00391 0.00552 Eigenvalues --- 0.00801 0.00948 0.01244 0.01346 0.01622 Eigenvalues --- 0.01794 0.01892 0.02046 0.02067 0.02075 Eigenvalues --- 0.02129 0.02138 0.02173 0.02175 0.02182 Eigenvalues --- 0.02185 0.02202 0.02208 0.02211 0.02228 Eigenvalues --- 0.02236 0.02254 0.02259 0.02293 0.02415 Eigenvalues --- 0.02478 0.02490 0.03085 0.04572 0.04614 Eigenvalues --- 0.04890 0.05063 0.05389 0.05536 0.05596 Eigenvalues --- 0.05707 0.05954 0.06382 0.06621 0.07008 Eigenvalues --- 0.07413 0.08503 0.08516 0.09762 0.12640 Eigenvalues --- 0.14859 0.15501 0.15783 0.15917 0.15959 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16017 0.16047 0.16120 0.16830 0.18414 Eigenvalues --- 0.18926 0.19442 0.20745 0.22027 0.22088 Eigenvalues --- 0.22609 0.22893 0.23290 0.23401 0.23916 Eigenvalues --- 0.24133 0.24414 0.24688 0.24937 0.24994 Eigenvalues --- 0.25057 0.25378 0.25776 0.25867 0.27089 Eigenvalues --- 0.27759 0.28750 0.29308 0.29455 0.30782 Eigenvalues --- 0.31937 0.33357 0.34359 0.34455 0.34550 Eigenvalues --- 0.34599 0.34687 0.34740 0.34808 0.35327 Eigenvalues --- 0.35414 0.35453 0.35485 0.35489 0.35492 Eigenvalues --- 0.35671 0.35859 0.35961 0.36365 0.36581 Eigenvalues --- 0.39777 0.39981 0.40948 0.41701 0.42333 Eigenvalues --- 0.42891 0.43970 0.45366 0.45798 0.46579 Eigenvalues --- 0.46744 0.46802 0.47287 0.47421 0.47629 Eigenvalues --- 0.47927 0.48028 0.49154 0.51384 0.52120 Eigenvalues --- 0.52692 0.53931 0.54834 0.56843 0.59232 Eigenvalues --- 0.62768 0.67783 1.26074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.28858184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95195748D-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 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 -0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 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0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.230465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979004 6.698541 2 9 0 -1.994851 10.816559 2.790161 3 9 0 2.389856 9.347518 -0.042767 4 8 0 1.083861 8.428602 4.478993 5 7 0 1.111220 11.213432 5.091373 6 7 0 2.123748 10.940267 5.942232 7 7 0 2.684208 12.647513 4.567205 8 7 0 -0.489078 7.380162 6.492150 9 7 0 3.766016 4.200583 11.973171 10 6 0 3.039605 11.825019 5.587922 11 6 0 1.462964 12.228915 4.281328 12 6 0 -0.109879 10.438918 5.113595 13 6 0 -0.053386 9.196317 4.181821 14 6 0 -1.352372 8.343990 4.379153 15 6 0 -1.368980 7.118753 3.455541 16 6 0 -1.474969 7.895317 5.809768 17 6 0 -2.183589 7.277621 8.053902 18 6 0 -0.863878 7.030629 7.772013 19 6 0 2.981156 4.682670 11.262836 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110429 6.363698 10.063709 22 6 0 0.820132 5.787983 10.913046 23 6 0 2.016449 5.274527 10.390347 24 6 0 2.266073 5.346414 9.012746 25 6 0 1.325721 5.921532 8.172209 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187494 9.285901 1.973625 28 6 0 1.301715 9.710971 0.658687 29 6 0 0.337330 10.494437 0.043745 30 6 0 -0.781225 10.861127 0.785601 31 6 0 -0.893294 10.436211 2.099750 32 1 0 3.996170 11.881743 6.090246 33 1 0 0.807133 12.628785 3.520622 34 1 0 0.900370 7.982359 5.329517 35 1 0 -2.211013 8.978549 4.143420 36 1 0 -2.733786 7.069896 8.960445 37 1 0 -1.020521 6.777265 10.485573 38 1 0 0.631005 5.740862 11.980035 39 1 0 3.191132 4.949423 8.608509 40 1 0 1.514302 5.970397 7.105663 41 1 0 1.960587 8.673584 2.420555 42 1 0 0.460211 10.807778 -0.986852 43 1 0 -1.568147 11.472153 0.357356 44 1 0 -0.941386 11.088179 4.835033 45 1 0 -0.252757 10.114973 6.145854 46 1 0 -0.488807 6.497078 3.635184 47 1 0 -2.263940 6.518202 3.637241 48 1 0 -1.370871 7.426656 2.407117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926375 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795450 0.000000 5 N 5.446428 3.885969 5.610342 2.851497 0.000000 6 N 5.936396 5.187843 6.199023 3.087214 1.350480 7 N 7.632558 5.329528 5.677011 4.513103 2.192174 8 N 2.556075 5.270759 7.407017 2.761551 4.383731 9 N 9.349359 12.699857 13.144105 9.012924 10.177777 10 C 7.217044 5.847239 6.185858 4.073119 2.083091 11 C 6.596614 4.021792 5.278199 3.824286 1.345771 12 C 4.088690 3.015638 5.833344 2.422624 1.446184 13 C 4.036796 2.886379 4.882564 1.403933 2.500469 14 C 2.848636 3.008532 5.879177 2.439746 3.848407 15 C 3.715606 3.808965 5.597714 2.963037 5.059025 16 C 1.737351 4.233433 7.162257 2.933082 4.267828 17 C 1.714705 6.345603 9.526643 4.978048 5.926463 18 C 2.543279 6.358554 8.776420 4.073327 5.346278 19 C 8.189045 11.583240 12.244472 7.978236 9.177934 20 C 3.982950 7.642465 9.473313 4.750203 6.058733 21 C 4.699424 8.734043 10.830303 6.072826 7.052410 22 C 6.073968 9.959516 11.626012 6.959846 7.963173 23 C 6.764815 10.225823 11.206184 6.764762 8.010566 24 C 6.297195 9.316572 9.900831 5.608246 7.150717 25 C 4.981852 7.997119 8.964128 4.470317 6.127134 26 C 5.267684 2.375001 3.626988 2.359586 3.018938 27 C 6.424919 3.624495 2.348469 2.650014 3.666272 28 C 7.595266 4.078340 1.344689 4.035675 4.684269 29 C 7.843591 3.617407 2.352822 4.949384 5.156976 30 C 6.931107 2.343744 3.610120 4.799674 4.716475 31 C 5.610748 1.354533 4.068747 3.687877 3.684014 32 H 8.004076 6.922247 6.827620 4.796025 3.125272 33 H 6.778779 3.415970 5.096025 4.317011 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246692 35 H 2.845501 2.292665 6.231236 3.357268 4.114675 36 H 2.448743 7.256439 10.606465 6.041848 6.850014 37 H 4.423624 8.745546 11.361462 6.575283 7.302144 38 H 6.770361 10.821811 12.674750 7.980893 8.810976 39 H 7.122469 9.755555 9.738062 5.796393 7.478910 40 H 4.926280 7.377194 7.954344 3.623182 5.631098 41 H 6.561191 4.513805 2.589674 2.250740 3.782264 42 H 8.877063 4.504802 2.597535 5.993737 6.126433 43 H 7.373271 2.555469 4.509985 5.769250 5.445811 44 H 4.151672 2.316261 6.157923 3.361806 2.072339 45 H 3.496629 3.845489 6.772844 2.721915 2.044254 46 H 4.208790 4.651897 5.471657 2.629845 5.188889 47 H 3.463753 4.389285 6.573075 3.945371 5.962499 48 H 4.611293 3.468071 4.882081 3.364859 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450126 6.443612 0.000000 9 N 9.191985 11.285799 7.632635 0.000000 10 C 1.321785 1.358185 5.746824 9.971514 0.000000 11 C 2.203600 1.322266 5.675262 11.354409 2.087132 12 C 2.434560 3.603242 3.376418 10.049536 3.473545 13 C 3.298534 4.421955 2.970837 10.012508 4.295787 14 C 4.611647 5.903359 2.477701 10.051608 5.733075 15 C 5.743410 6.944877 3.172311 10.365033 6.792025 16 C 4.715934 6.436309 1.304995 8.894184 5.989420 17 C 6.035502 8.042900 2.306719 7.760582 7.351303 18 C 5.249693 7.376251 1.378657 6.862565 6.556951 19 C 8.258419 10.409532 6.486788 1.163181 9.122566 20 C 5.640063 7.879839 2.462897 5.393198 6.865537 21 C 6.551572 8.803856 3.732641 4.832384 7.731844 22 C 7.276980 9.528779 4.877846 3.510261 8.350378 23 C 7.204016 9.418906 5.089921 2.592233 8.186518 24 C 6.382750 8.558254 4.252103 3.510965 7.368859 25 C 5.549535 7.751151 2.871183 4.833634 6.668365 26 C 4.025738 4.383104 4.427475 11.346584 4.661252 27 C 4.400380 4.501916 5.182645 11.510871 4.789633 28 C 5.486598 5.080460 6.532144 12.823989 5.637980 29 C 6.179175 5.532202 7.208577 13.916884 6.309567 30 C 5.919120 5.431476 6.690828 13.791373 6.212095 31 C 4.911343 4.876137 5.366192 12.572854 5.437263 32 H 2.101011 2.151116 6.367354 9.677912 1.081925 33 H 3.232455 2.149209 6.169132 12.297770 3.147015 34 H 3.259033 5.052411 1.909168 8.164061 4.405581 35 H 5.086671 6.132216 3.322114 10.948006 6.144752 36 H 6.905434 8.931126 3.350740 7.717312 8.204703 37 H 6.918017 9.122056 4.073493 5.635883 8.121049 38 H 8.106612 10.337674 5.835989 3.492965 9.147537 39 H 6.643685 8.709173 4.891973 3.494596 7.511373 40 H 5.140487 7.238530 2.525344 5.647573 6.237522 41 H 4.191263 4.574259 4.924600 10.701392 4.596524 42 H 7.127210 6.259261 8.281617 14.917961 7.135525 43 H 6.715939 6.098100 7.452818 14.705651 6.979593 44 H 3.262333 3.955778 4.086565 10.979600 4.118017 45 H 2.523955 4.187081 2.766760 9.224325 3.751692 46 H 5.647109 6.983160 2.990333 9.638435 6.682053 47 H 6.642248 7.932052 3.470391 10.546063 7.752100 48 H 6.087271 6.954638 4.179380 11.327159 6.993956 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392029 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900473 3.918925 2.564087 1.534452 0.000000 16 C 5.454140 2.969518 2.522640 1.504327 2.481264 17 C 7.214220 4.789518 4.817902 3.915590 4.672660 18 C 6.679913 4.387725 4.270431 3.670837 4.346818 19 C 10.391928 8.972294 8.928731 8.920192 9.263478 20 C 7.398478 5.368946 5.283190 4.933640 5.478403 21 C 8.385240 6.411790 6.528675 6.146394 6.769191 22 C 9.267066 7.491979 7.595339 7.344706 7.885274 23 C 9.273077 7.683509 7.629577 7.543541 7.934345 24 C 8.390477 6.839746 6.598445 6.599151 6.872941 25 C 7.412210 5.641174 5.343159 5.237152 5.562527 26 C 3.318752 2.518393 1.525001 2.538000 2.998041 27 C 3.750028 3.587763 2.534549 3.622800 3.664446 28 C 4.414699 4.729557 3.809677 4.770187 4.655598 29 C 4.715143 5.089839 4.354474 5.125941 5.093828 30 C 4.373481 4.400057 3.851707 4.424455 4.634587 31 C 3.677638 3.114002 2.564722 3.127910 3.615242 32 H 3.132067 4.460407 5.220393 6.637050 7.642812 33 H 1.081057 2.859019 3.599932 4.874423 5.924538 34 H 4.410040 2.664941 1.923682 2.471602 3.067172 35 H 4.907342 2.736546 2.168929 1.093389 2.154307 36 H 8.131563 5.747473 5.877199 4.951753 5.671777 37 H 8.624433 6.564688 6.820884 6.312933 7.046942 38 H 10.102330 8.352762 8.556910 8.275474 8.863720 39 H 8.643035 7.296962 6.939638 7.074883 7.214824 40 H 6.866480 5.154996 4.627425 4.613635 4.791182 41 H 4.043573 3.828277 2.726058 3.862698 3.817684 42 H 5.547871 6.138120 5.438361 6.176546 6.057202 43 H 5.015763 5.080938 4.701113 5.099688 5.347009 44 H 2.718228 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732538 4.178645 46 H 6.089405 4.226983 2.788242 2.170327 1.092454 47 H 6.849591 4.710798 3.515028 2.171380 1.092991 48 H 5.882599 4.241326 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433070 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545391 4.944536 3.764650 2.452510 2.425280 25 C 4.161828 3.764072 2.486885 3.718497 1.402609 26 C 3.865303 6.247972 5.756491 10.291534 6.763582 27 C 4.872210 7.236516 6.551006 10.521235 7.366524 28 C 6.127007 8.529815 7.904013 11.855475 8.746311 29 C 6.579276 8.992528 8.553770 12.908696 9.547264 30 C 5.875336 8.224132 7.968030 12.731900 9.097778 31 C 4.534173 6.862469 6.616149 11.492464 7.770221 32 H 6.775221 7.952566 7.069774 8.922589 7.168510 33 H 5.731832 7.624304 7.225369 11.305264 8.091918 34 H 2.424964 4.174893 3.159770 7.100837 3.773439 35 H 2.119404 4.264479 4.333111 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829049 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675323 3.408084 39 H 6.187385 5.883513 4.634031 2.675948 3.408586 40 H 3.784230 4.035145 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270168 9.754737 6.898845 42 H 7.643390 10.059172 9.630046 13.925766 10.617331 43 H 6.521598 8.786905 8.671809 13.628013 9.876389 44 H 3.380709 5.140481 5.009548 9.886027 6.131312 45 H 2.556097 3.926746 3.539921 8.133364 4.485717 46 H 2.767020 4.796520 4.187923 8.574018 5.084252 47 H 2.690501 4.482194 4.395349 9.435566 5.581941 48 H 3.436352 5.706917 5.403331 10.241745 6.526344 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077973 9.032042 7.923388 6.713094 27 C 8.699042 9.606437 9.360529 8.138311 7.054114 28 C 10.082303 10.989706 10.719052 9.474684 8.415072 29 C 10.847265 11.854346 11.709785 10.519751 9.378715 30 C 10.332479 11.439680 11.458107 10.362625 9.132404 31 C 8.979025 10.110195 10.190367 9.147521 7.885500 32 H 7.943638 8.395268 8.128066 7.365104 6.854923 33 H 9.105231 10.071975 10.136107 9.237145 8.178841 34 H 5.104347 5.999794 5.847220 4.730700 3.536782 35 H 6.804390 8.074367 8.403292 7.546326 6.171303 36 H 2.932220 4.252798 5.275671 5.288829 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248787 9.041557 8.664543 7.390559 6.407680 42 H 11.924361 12.920351 12.746741 11.536013 10.416953 43 H 11.065015 12.224413 12.325616 11.275712 10.012781 44 H 7.095792 8.254531 8.567896 7.791594 6.555209 45 H 5.426040 6.526872 6.826048 6.107596 4.917586 46 H 6.441032 7.428554 7.307747 6.150736 4.920199 47 H 6.779452 7.936124 8.091532 7.126721 5.814432 48 H 7.832113 8.935131 8.935186 7.822346 6.540129 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629885 5.619042 6.440044 7.202215 7.211409 33 H 3.172098 3.703073 4.116906 4.106681 3.623235 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766024 4.043801 5.001906 5.059575 4.106500 36 H 7.302219 8.312808 9.601028 10.033283 9.220303 37 H 8.340927 9.144499 10.515090 11.166598 10.527329 38 H 10.056274 10.630392 12.016012 12.851371 12.390596 39 H 8.145716 8.175652 9.457373 10.594646 10.579497 40 H 5.894208 6.118593 7.456580 8.468936 8.314558 41 H 2.147720 1.082751 2.148129 3.405831 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936605 4.994405 4.058954 45 H 3.462984 4.491011 5.717395 6.142306 5.437677 46 H 3.324189 3.653532 4.732295 5.436894 5.220206 47 H 4.007459 4.726539 5.637327 5.957371 5.402897 48 H 2.666447 3.192168 3.926553 4.232583 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474603 0.000000 33 H 3.117324 4.163051 0.000000 34 H 4.435089 5.036654 4.986990 0.000000 35 H 2.835093 7.123748 4.777165 3.475619 0.000000 36 H 7.860574 8.756952 8.545819 5.217597 5.207684 37 H 9.150197 8.398916 9.278532 5.632672 6.818052 38 H 11.044901 9.150102 10.910370 7.023266 8.942719 39 H 9.441998 7.419352 9.515390 5.019769 8.084185 40 H 7.127354 6.491128 7.595178 2.753107 5.630439 41 H 3.369629 5.282283 4.264295 3.172367 4.523661 42 H 3.390745 7.983842 4.873781 6.933488 6.066400 43 H 2.136478 7.999713 4.121408 6.557028 4.578823 44 H 2.812321 5.156041 2.675530 3.644544 2.557503 45 H 4.109068 4.601950 3.786087 2.558154 3.022577 46 H 4.247109 7.425426 6.268206 2.647004 3.063004 47 H 4.426437 8.600801 6.839906 3.875617 2.512434 48 H 3.062675 7.887862 5.748542 3.742694 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312342 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302771 4.960081 4.306718 0.000000 40 H 4.763966 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804973 10.087235 7.326281 5.427396 42 H 11.096040 12.249659 13.922750 11.569322 9.486842 43 H 9.734050 11.176881 13.144225 11.544621 9.236366 44 H 6.031444 7.107661 9.061858 8.306693 6.113744 45 H 4.832176 5.528375 7.345172 6.678918 4.606652 46 H 5.807448 6.876704 8.453542 6.377393 4.041542 47 H 5.372301 6.965117 8.864941 7.545355 5.158018 48 H 6.703053 8.112084 9.924221 8.087386 5.702740 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994785 4.537605 0.000000 45 H 4.566656 7.201653 6.089245 1.771889 0.000000 46 H 3.494572 6.391087 6.054792 4.766831 4.410028 47 H 4.896185 6.870495 5.981924 4.905971 4.824392 48 H 3.557193 5.128731 4.539437 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843264369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000025 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2126. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3144 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2421 1731. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000086 0.000000583 0.000000336 2 9 0.000000390 0.000001001 0.000000693 3 9 -0.000000408 0.000000425 -0.000000050 4 8 -0.000000038 -0.000000065 -0.000000170 5 7 0.000000586 -0.000000211 0.000000430 6 7 0.000000542 -0.000000461 0.000000151 7 7 0.000001089 -0.000000437 0.000000459 8 7 0.000000006 -0.000000196 0.000000041 9 7 -0.000000366 -0.000002050 -0.000001040 10 6 0.000000898 -0.000000686 0.000000300 11 6 0.000000730 -0.000000251 0.000000603 12 6 0.000000590 0.000000273 0.000000289 13 6 0.000000138 0.000000393 0.000000261 14 6 -0.000000151 0.000000375 0.000000074 15 6 -0.000000554 0.000000884 -0.000000041 16 6 -0.000000454 0.000000695 0.000000045 17 6 0.000000060 0.000000203 -0.000000085 18 6 -0.000000138 -0.000000068 0.000000153 19 6 -0.000000486 -0.000001559 -0.000001041 20 6 -0.000000211 -0.000000483 -0.000000493 21 6 -0.000000109 -0.000000610 -0.000000466 22 6 -0.000000145 -0.000001098 -0.000000495 23 6 -0.000000205 -0.000001353 -0.000000680 24 6 -0.000000471 -0.000001041 -0.000000786 25 6 -0.000000490 -0.000000694 -0.000000485 26 6 -0.000000039 0.000000510 0.000000247 27 6 0.000000014 0.000000323 -0.000000088 28 6 -0.000000235 0.000000621 0.000000043 29 6 0.000000026 0.000000893 0.000000339 30 6 0.000000169 0.000001089 0.000000461 31 6 -0.000000150 0.000001004 0.000000452 32 1 0.000000929 -0.000001037 0.000000196 33 1 0.000000846 0.000000245 0.000000611 34 1 -0.000000201 -0.000000215 0.000000008 35 1 -0.000000037 0.000000930 0.000000296 36 1 -0.000000015 0.000000141 0.000000027 37 1 0.000000058 -0.000000551 -0.000000134 38 1 -0.000000064 -0.000001212 -0.000000497 39 1 -0.000000582 -0.000001243 -0.000000909 40 1 -0.000000446 -0.000000567 -0.000000563 41 1 -0.000000324 0.000000117 -0.000000130 42 1 -0.000000092 0.000001063 0.000000400 43 1 0.000000217 0.000001356 0.000000713 44 1 0.000000522 0.000000457 0.000000568 45 1 0.000000457 0.000000014 0.000000326 46 1 -0.000000667 0.000000525 -0.000000247 47 1 -0.000000690 0.000000991 -0.000000069 48 1 -0.000000585 0.000000977 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002050 RMS 0.000000589 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 0.000000068 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= 7.23D-11 DEPred=-1.23D-11 R=-5.88D+00 Trust test=-5.88D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00196 0.00260 0.00308 0.00391 0.00580 Eigenvalues --- 0.00796 0.00939 0.01188 0.01387 0.01619 Eigenvalues --- 0.01794 0.01889 0.02045 0.02067 0.02073 Eigenvalues --- 0.02129 0.02137 0.02173 0.02175 0.02183 Eigenvalues --- 0.02186 0.02202 0.02208 0.02211 0.02228 Eigenvalues --- 0.02235 0.02254 0.02259 0.02294 0.02411 Eigenvalues --- 0.02479 0.02490 0.03068 0.04564 0.04613 Eigenvalues --- 0.04837 0.05063 0.05395 0.05536 0.05593 Eigenvalues --- 0.05726 0.05945 0.06405 0.06624 0.07020 Eigenvalues --- 0.07422 0.08516 0.08539 0.09730 0.12646 Eigenvalues --- 0.14929 0.15486 0.15776 0.15911 0.15953 Eigenvalues --- 0.15997 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16018 0.16049 0.16121 0.16859 0.18356 Eigenvalues --- 0.18903 0.19472 0.20692 0.21998 0.22052 Eigenvalues --- 0.22557 0.22901 0.23301 0.23413 0.23922 Eigenvalues --- 0.24161 0.24401 0.24698 0.24934 0.24988 Eigenvalues --- 0.25056 0.25392 0.25789 0.25884 0.27035 Eigenvalues --- 0.27764 0.28863 0.29278 0.29435 0.30812 Eigenvalues --- 0.31987 0.33394 0.34339 0.34460 0.34550 Eigenvalues --- 0.34601 0.34712 0.34762 0.34808 0.35327 Eigenvalues --- 0.35414 0.35454 0.35489 0.35490 0.35494 Eigenvalues --- 0.35672 0.35861 0.35966 0.36349 0.36660 Eigenvalues --- 0.39742 0.40009 0.40887 0.41705 0.42312 Eigenvalues --- 0.42869 0.44042 0.45362 0.45744 0.46582 Eigenvalues --- 0.46734 0.46811 0.47324 0.47446 0.47644 Eigenvalues --- 0.47931 0.48026 0.49051 0.51377 0.52096 Eigenvalues --- 0.52701 0.53922 0.54796 0.56861 0.59201 Eigenvalues --- 0.62620 0.67697 1.25972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-6.74790809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95691289D-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 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 -0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.001394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965431 7.979005 6.698544 2 9 0 -1.994851 10.816566 2.790164 3 9 0 2.389837 9.347495 -0.042779 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111230 11.213432 5.091371 6 7 0 2.123742 10.940272 5.942253 7 7 0 2.684243 12.647484 4.567201 8 7 0 -0.489078 7.380174 6.492157 9 7 0 3.766022 4.200588 11.973167 10 6 0 3.039614 11.825007 5.587940 11 6 0 1.462999 12.228894 4.281312 12 6 0 -0.109877 10.438931 5.113589 13 6 0 -0.053387 9.196325 4.181821 14 6 0 -1.352374 8.344001 4.379159 15 6 0 -1.368984 7.118762 3.455549 16 6 0 -1.474969 7.895329 5.809775 17 6 0 -2.183593 7.277617 8.053903 18 6 0 -0.863879 7.030633 7.772016 19 6 0 2.981160 4.682675 11.262833 20 6 0 0.123823 6.434243 8.682002 21 6 0 -0.110453 6.363649 10.063705 22 6 0 0.820109 5.787933 10.913040 23 6 0 2.016452 5.274531 10.390346 24 6 0 2.266098 5.346471 9.012752 25 6 0 1.325744 5.921587 8.172216 26 6 0 0.070941 9.646302 2.730032 27 6 0 1.187485 9.285893 1.973619 28 6 0 1.301701 9.710957 0.658679 29 6 0 0.337316 10.494424 0.043738 30 6 0 -0.781234 10.861122 0.785597 31 6 0 -0.893299 10.436212 2.099748 32 1 0 3.996171 11.881730 6.090279 33 1 0 0.807186 12.628755 3.520586 34 1 0 0.900367 7.982368 5.329520 35 1 0 -2.211014 8.978560 4.143425 36 1 0 -2.733793 7.069887 8.960442 37 1 0 -1.020566 6.777172 10.485567 38 1 0 0.630963 5.740771 11.980024 39 1 0 3.191177 4.949521 8.608518 40 1 0 1.514344 5.970492 7.105676 41 1 0 1.960576 8.673575 2.420548 42 1 0 0.460193 10.807760 -0.986862 43 1 0 -1.568155 11.472149 0.357353 44 1 0 -0.941377 11.088197 4.835020 45 1 0 -0.252763 10.114991 6.145848 46 1 0 -0.488812 6.497086 3.635193 47 1 0 -2.263945 6.518212 3.637252 48 1 0 -1.370876 7.426662 2.407125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926379 0.000000 3 F 8.717632 5.423027 0.000000 4 O 4.639536 4.246522 4.795454 0.000000 5 N 5.446438 3.885974 5.610353 2.851489 0.000000 6 N 5.936392 5.187848 6.199060 3.087219 1.350480 7 N 7.632571 5.329544 5.677016 4.513082 2.192174 8 N 2.556075 5.270758 7.407016 2.761551 4.383726 9 N 9.349360 12.699856 13.144105 9.012922 10.177771 10 C 7.217045 5.847251 6.185893 4.073112 2.083092 11 C 6.596632 4.021805 5.278186 3.824262 1.345771 12 C 4.088704 3.015632 5.833347 2.422624 1.446184 13 C 4.036801 2.886377 4.882565 1.403933 2.500467 14 C 2.848636 3.008531 5.879173 2.439746 3.848406 15 C 3.715600 3.808964 5.597704 2.963037 5.059022 16 C 1.737351 4.233432 7.162256 2.933081 4.267826 17 C 1.714705 6.345607 9.526643 4.978051 5.926474 18 C 2.543279 6.358556 8.776420 4.073329 5.346281 19 C 8.189046 11.583239 12.244472 7.978234 9.177929 20 C 3.982950 7.642467 9.473314 4.750203 6.058734 21 C 4.699423 8.734061 10.830319 6.072843 7.052447 22 C 6.073968 9.959531 11.626027 6.959860 7.963204 23 C 6.764816 10.225823 11.206184 6.764761 8.010562 24 C 6.297197 9.316557 9.900816 5.608227 7.150677 25 C 4.981853 7.997103 8.964111 4.470296 6.127092 26 C 5.267687 2.375001 3.626988 2.359588 3.018944 27 C 6.424919 3.624495 2.348469 2.650017 3.666279 28 C 7.595265 4.078340 1.344689 4.035678 4.684279 29 C 7.843591 3.617407 2.352822 4.949387 5.156987 30 C 6.931107 2.343744 3.610120 4.799675 4.716485 31 C 5.610750 1.354533 4.068748 3.687877 3.684021 32 H 8.004071 6.922259 6.827668 4.796022 3.125272 33 H 6.778808 3.415985 5.095981 4.316981 2.136106 34 H 4.101053 4.781558 5.739660 0.977851 3.246684 35 H 2.845504 2.292664 6.231232 3.357268 4.114677 36 H 2.448741 7.256444 10.606464 6.041851 6.850028 37 H 4.423623 8.745579 11.361491 6.575313 7.302212 38 H 6.770359 10.821835 12.674774 7.980915 8.811028 39 H 7.122471 9.755529 9.738032 5.796360 7.478842 40 H 4.926283 7.377162 7.954310 3.623135 5.631017 41 H 6.561191 4.513804 2.589674 2.250744 3.782269 42 H 8.877061 4.504802 2.597535 5.993740 6.126445 43 H 7.373272 2.555470 4.509985 5.769251 5.445821 44 H 4.151698 2.316253 6.157918 3.361807 2.072341 45 H 3.496638 3.845477 6.772850 2.721918 2.044253 46 H 4.208782 4.651896 5.471648 2.629845 5.188883 47 H 3.463742 4.389284 6.573063 3.945371 5.962496 48 H 4.611287 3.468071 4.882069 3.364860 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450114 6.443599 0.000000 9 N 9.191972 11.285771 7.632635 0.000000 10 C 1.321785 1.358185 5.746809 9.971487 0.000000 11 C 2.203599 1.322266 5.675255 11.354393 2.087132 12 C 2.434559 3.603242 3.376423 10.049543 3.473545 13 C 3.298539 4.421949 2.970838 10.012509 4.295788 14 C 4.611645 5.903355 2.477701 10.051607 5.733072 15 C 5.743411 6.944868 3.172311 10.365030 6.792023 16 C 4.715925 6.436304 1.304995 8.894184 5.989411 17 C 6.035499 8.042909 2.306719 7.760583 7.351301 18 C 5.249685 7.376247 1.378657 6.862566 6.556941 19 C 8.258406 10.409507 6.486787 1.163181 9.122540 20 C 5.640054 7.879829 2.462896 5.393198 6.865523 21 C 6.551601 8.803889 3.732645 4.832384 7.731871 22 C 7.277004 9.528804 4.877849 3.510261 8.350398 23 C 7.204004 9.418885 5.089920 2.592233 8.186495 24 C 6.382699 8.558187 4.252099 3.510965 7.368792 25 C 5.549481 7.751087 2.871177 4.833634 6.668298 26 C 4.025756 4.383107 4.427476 11.346584 4.661267 27 C 4.400409 4.501916 5.182645 11.510871 4.789656 28 C 5.486631 5.080468 6.532144 12.823989 5.638011 29 C 6.179205 5.532219 7.208577 13.916884 6.309599 30 C 5.919142 5.431496 6.690827 13.791373 6.212121 31 C 4.911359 4.876151 5.366191 12.572854 5.437282 32 H 2.101011 2.151116 6.367336 9.677876 1.081925 33 H 3.232455 2.149209 6.169128 12.297758 3.147015 34 H 3.259031 5.052391 1.909167 8.164060 4.405568 35 H 5.086670 6.132221 3.322115 10.948006 6.144753 36 H 6.905432 8.931141 3.350740 7.717317 8.204704 37 H 6.918076 9.122129 4.073502 5.635882 8.121111 38 H 8.106657 10.337726 5.835993 3.492965 9.147582 39 H 6.643605 8.709068 4.891966 3.494597 7.511269 40 H 5.140393 7.238422 2.525333 5.647573 6.237413 41 H 4.191294 4.574250 4.924600 10.701391 4.596544 42 H 7.127242 6.259280 8.281616 14.917961 7.135560 43 H 6.715959 6.098125 7.452817 14.705651 6.979620 44 H 3.262330 3.955783 4.086577 10.979613 4.118018 45 H 2.523948 4.187082 2.766766 9.224339 3.751688 46 H 5.647111 6.983145 2.990332 9.638430 6.682047 47 H 6.642246 7.932045 3.470391 10.546059 7.752096 48 H 6.087277 6.954632 4.179380 11.327155 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900463 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969522 2.522641 1.504327 2.481264 17 C 7.214237 4.789535 4.817908 3.915590 4.672652 18 C 6.679917 4.387738 4.270435 3.670837 4.346813 19 C 10.391914 8.972301 8.928731 8.920191 9.263475 20 C 7.398476 5.368958 5.283193 4.933640 5.478399 21 C 8.385280 6.411830 6.528695 6.146400 6.769182 22 C 9.267098 7.492014 7.595356 7.344710 7.885265 23 C 9.273067 7.683519 7.629579 7.543540 7.934341 24 C 8.390426 6.839728 6.598430 6.599145 6.872943 25 C 7.412159 5.641153 5.343142 5.237146 5.562530 26 C 3.318746 2.518393 1.525001 2.537998 2.998036 27 C 3.750014 3.587765 2.534550 3.622798 3.664438 28 C 4.414691 4.729559 3.809677 4.770184 4.655590 29 C 4.715143 5.089838 4.354474 5.125938 5.093821 30 C 4.373488 4.400055 3.851707 4.424452 4.634582 31 C 3.677644 3.114000 2.564722 3.127908 3.615238 32 H 3.132068 4.460406 5.220396 6.637047 7.642811 33 H 1.081057 2.859020 3.599917 4.874420 5.924523 34 H 4.410020 2.664943 1.923682 2.471600 3.067171 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131585 5.747492 5.877205 4.951752 5.671767 37 H 8.624508 6.564752 6.820920 6.312945 7.046930 38 H 10.102385 8.352812 8.556936 8.275481 8.863708 39 H 8.642950 7.296924 6.939609 7.074873 7.214829 40 H 6.866387 5.154944 4.627386 4.613623 4.791193 41 H 4.043552 3.828280 2.726059 3.862695 3.817676 42 H 5.547873 6.138120 5.438361 6.176543 6.057195 43 H 5.015776 5.080935 4.701112 5.099685 5.347006 44 H 2.718235 1.091119 2.189607 2.812000 4.224004 45 H 3.299836 1.091289 2.177407 2.732534 4.178642 46 H 6.089389 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515026 2.171380 1.092991 48 H 5.882589 4.241325 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028622 2.502869 3.717749 1.403200 22 C 5.979282 4.406365 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429052 2.800966 24 C 5.545388 4.944539 3.764650 2.452510 2.425280 25 C 4.161825 3.764076 2.486885 3.718497 1.402609 26 C 3.865302 6.247975 5.756494 10.291534 6.763585 27 C 4.872209 7.236518 6.551008 10.521235 7.366525 28 C 6.127005 8.529816 7.904015 11.855475 8.746312 29 C 6.579274 8.992528 8.553771 12.908696 9.547265 30 C 5.875334 8.224134 7.968031 12.731900 9.097780 31 C 4.534173 6.862473 6.616151 11.492464 7.770223 32 H 6.775209 7.952557 7.069757 8.922553 7.168489 33 H 5.731836 7.624330 7.225378 11.305254 8.091922 34 H 2.424963 4.174895 3.159771 7.100836 3.773440 35 H 2.119404 4.264481 4.333113 9.803024 5.702956 36 H 3.491804 1.080595 2.215959 6.607607 2.940670 37 H 4.829057 2.741545 2.729862 4.583108 2.163347 38 H 6.866516 5.069324 4.648185 2.675324 3.408084 39 H 6.187380 5.883518 4.634031 2.675949 3.408586 40 H 3.784224 4.035152 2.687723 4.592600 2.152538 41 H 4.888303 7.131446 6.270169 9.754737 6.898847 42 H 7.643388 10.059172 9.630046 13.925766 10.617332 43 H 6.521597 8.786907 8.671811 13.628013 9.876390 44 H 3.380721 5.140509 5.009569 9.886041 6.131331 45 H 2.556097 3.926763 3.539936 8.133379 4.485733 46 H 2.767020 4.796510 4.187918 8.574013 5.084246 47 H 2.690500 4.482182 4.395342 9.435561 5.581934 48 H 3.436352 5.706910 5.403327 10.241741 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036882 9.077989 9.032043 7.923373 6.713077 27 C 8.699060 9.606453 9.360529 8.138295 7.054097 28 C 10.082320 10.989721 10.719053 9.474668 8.415055 29 C 10.847282 11.854361 11.709785 10.519735 9.378699 30 C 10.332497 11.439695 11.458108 10.362610 9.132388 31 C 8.979043 10.110211 10.190368 9.147506 7.885484 32 H 7.943658 8.395282 8.128034 7.365026 6.854849 33 H 9.105275 10.072011 10.136101 9.237098 8.178795 34 H 5.104362 5.999806 5.847220 4.730684 3.536762 35 H 6.804398 8.074373 8.403293 7.546321 6.171297 36 H 2.932213 4.252795 5.275675 5.288838 4.291822 37 H 1.085023 2.132935 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248804 9.041572 8.664543 7.390543 6.407663 42 H 11.924377 12.920366 12.746741 11.535997 10.416937 43 H 11.065032 12.224428 12.325616 11.275698 10.012766 44 H 7.095840 8.254572 8.567912 7.791583 6.555195 45 H 5.426087 6.526913 6.826064 6.107584 4.917569 46 H 6.441019 7.428542 7.307741 6.150739 4.920203 47 H 6.779433 7.936106 8.091527 7.126729 5.814441 48 H 7.832106 8.935124 8.935182 7.822345 6.540130 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629905 5.619073 6.440086 7.202256 7.211441 33 H 3.172075 3.703034 4.116868 4.106655 3.623226 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043799 5.001903 5.059571 4.106496 36 H 7.302223 8.312810 9.601028 10.033284 9.220306 37 H 8.340960 9.144530 10.515120 11.166628 10.527361 38 H 10.056299 10.630416 12.016036 12.851395 12.390620 39 H 8.145687 8.175622 9.457343 10.594618 10.579469 40 H 5.894171 6.118556 7.456546 8.468903 8.314525 41 H 2.147720 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994397 4.058945 45 H 3.462984 4.491015 5.717398 6.142305 5.437673 46 H 3.324184 3.653524 4.732287 5.436887 5.220202 47 H 4.007454 4.726531 5.637318 5.957362 5.402891 48 H 2.666442 3.192159 3.926543 4.232574 3.843507 31 32 33 34 35 31 C 0.000000 32 H 6.474625 0.000000 33 H 3.117318 4.163052 0.000000 34 H 4.435089 5.036644 4.986967 0.000000 35 H 2.835090 7.123748 4.777173 3.475618 0.000000 36 H 7.860578 8.756945 8.545852 5.217599 5.207686 37 H 9.150230 8.398971 9.278613 5.632699 6.818067 38 H 11.044925 9.150142 10.910430 7.023285 8.942729 39 H 9.441970 7.419236 9.515309 5.019740 8.084175 40 H 7.127321 6.491012 7.595092 2.753061 5.630426 41 H 3.369630 5.282313 4.264252 3.172370 4.523659 42 H 3.390745 7.983888 4.873757 6.933489 6.066396 43 H 2.136478 7.999745 4.121410 6.557029 4.578820 44 H 2.812313 5.156040 2.675543 3.644548 2.557509 45 H 4.109062 4.601945 3.786094 2.558160 3.022569 46 H 4.247106 7.425423 6.268183 2.647003 3.063004 47 H 4.426433 8.600797 6.839897 3.875615 2.512434 48 H 3.062671 7.887868 5.748524 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312322 0.000000 38 H 4.712325 2.456640 0.000000 39 H 6.302783 4.960080 4.306718 0.000000 40 H 4.763979 4.301182 4.959072 2.472384 0.000000 41 H 8.208480 8.805003 10.087259 7.326249 5.427358 42 H 11.096040 12.249690 13.922774 11.569293 9.486810 43 H 9.734052 11.176913 13.144249 11.544593 9.236336 44 H 6.031475 7.107734 9.061915 8.306662 6.113702 45 H 4.832195 5.528446 7.345228 6.678888 4.606605 46 H 5.807437 6.876688 8.453527 6.377401 4.041558 47 H 5.372286 6.965089 8.864916 7.545371 5.158045 48 H 6.703044 8.112076 9.924212 8.087387 5.702746 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481229 5.994777 4.537595 0.000000 45 H 4.566663 7.201652 6.089238 1.771889 0.000000 46 H 3.494563 6.391080 6.054788 4.766834 4.410028 47 H 4.896176 6.870486 5.981919 4.905976 4.824389 48 H 3.557183 5.128721 4.539433 4.414294 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293910 0.0722099 0.0655455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843968372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000040 -0.000006 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2818 2697. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000072 0.000000621 0.000000311 2 9 0.000000253 0.000001076 0.000000540 3 9 -0.000000287 0.000000420 -0.000000134 4 8 -0.000000097 0.000000080 -0.000000369 5 7 0.000000662 0.000000031 0.000000300 6 7 0.000000896 -0.000000601 0.000000456 7 7 0.000000820 -0.000000437 0.000000279 8 7 -0.000000363 0.000000304 -0.000000297 9 7 -0.000000495 -0.000001949 -0.000001163 10 6 0.000000669 -0.000000885 0.000000320 11 6 0.000000865 0.000000048 0.000000543 12 6 0.000000492 -0.000000067 0.000000328 13 6 0.000000097 0.000000551 0.000000082 14 6 -0.000000223 0.000000528 0.000000216 15 6 -0.000000583 0.000000737 -0.000000034 16 6 0.000000048 0.000000163 0.000000041 17 6 -0.000000159 0.000000363 -0.000000032 18 6 -0.000000171 -0.000000289 -0.000000144 19 6 -0.000000333 -0.000001706 -0.000000898 20 6 -0.000000198 -0.000000454 -0.000000240 21 6 -0.000000075 -0.000000726 -0.000000261 22 6 0.000000065 -0.000001086 -0.000000608 23 6 -0.000000460 -0.000001217 -0.000000641 24 6 -0.000000514 -0.000001124 -0.000000707 25 6 -0.000000182 -0.000000774 -0.000000587 26 6 0.000000107 0.000000508 0.000000201 27 6 -0.000000260 0.000000402 0.000000123 28 6 -0.000000284 0.000000564 0.000000217 29 6 -0.000000070 0.000000957 0.000000315 30 6 0.000000078 0.000001069 0.000000596 31 6 0.000000266 0.000000888 0.000000401 32 1 0.000000924 -0.000001027 0.000000189 33 1 0.000000868 0.000000211 0.000000717 34 1 -0.000000207 -0.000000170 0.000000033 35 1 0.000000012 0.000000877 0.000000387 36 1 0.000000029 0.000000180 0.000000133 37 1 0.000000077 -0.000000476 -0.000000169 38 1 -0.000000025 -0.000001172 -0.000000535 39 1 -0.000000599 -0.000001291 -0.000000904 40 1 -0.000000520 -0.000000617 -0.000000565 41 1 -0.000000264 0.000000107 -0.000000124 42 1 -0.000000076 0.000001074 0.000000373 43 1 0.000000217 0.000001367 0.000000693 44 1 0.000000641 0.000000407 0.000000591 45 1 0.000000476 0.000000108 0.000000387 46 1 -0.000000730 0.000000542 -0.000000279 47 1 -0.000000710 0.000000938 -0.000000103 48 1 -0.000000607 0.000000947 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001949 RMS 0.000000591 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 0.000000072 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= -6.41D-11 DEPred=-2.00D-11 R= 3.20D+00 Trust test= 3.20D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00194 0.00270 0.00303 0.00393 0.00529 Eigenvalues --- 0.00801 0.00947 0.01245 0.01353 0.01623 Eigenvalues --- 0.01794 0.01896 0.02047 0.02067 0.02074 Eigenvalues --- 0.02129 0.02139 0.02173 0.02177 0.02184 Eigenvalues --- 0.02185 0.02202 0.02208 0.02212 0.02228 Eigenvalues --- 0.02236 0.02254 0.02260 0.02294 0.02412 Eigenvalues --- 0.02479 0.02490 0.03083 0.04585 0.04613 Eigenvalues --- 0.04887 0.05071 0.05385 0.05537 0.05592 Eigenvalues --- 0.05714 0.05967 0.06393 0.06629 0.07016 Eigenvalues --- 0.07424 0.08510 0.08520 0.09766 0.12630 Eigenvalues --- 0.14866 0.15506 0.15794 0.15918 0.15962 Eigenvalues --- 0.15997 0.16000 0.16001 0.16003 0.16011 Eigenvalues --- 0.16020 0.16052 0.16120 0.16853 0.18447 Eigenvalues --- 0.18911 0.19473 0.20753 0.22030 0.22087 Eigenvalues --- 0.22617 0.22898 0.23282 0.23387 0.23900 Eigenvalues --- 0.24145 0.24452 0.24698 0.24931 0.24989 Eigenvalues --- 0.25057 0.25351 0.25790 0.25908 0.27118 Eigenvalues --- 0.27703 0.28798 0.29307 0.29456 0.30797 Eigenvalues --- 0.32045 0.33417 0.34402 0.34458 0.34549 Eigenvalues --- 0.34625 0.34712 0.34739 0.34814 0.35328 Eigenvalues --- 0.35414 0.35455 0.35489 0.35490 0.35497 Eigenvalues --- 0.35674 0.35858 0.35964 0.36377 0.36700 Eigenvalues --- 0.39723 0.40056 0.40851 0.41710 0.42334 Eigenvalues --- 0.42884 0.44009 0.45367 0.45724 0.46583 Eigenvalues --- 0.46753 0.46808 0.47351 0.47445 0.47655 Eigenvalues --- 0.47934 0.48036 0.49053 0.51394 0.52132 Eigenvalues --- 0.52696 0.53874 0.54913 0.56733 0.59223 Eigenvalues --- 0.62679 0.67788 1.25970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-8.00698179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93795730D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 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0.01315 D103 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000035 0.000004 NO Predicted change in Energy=-2.301830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979007 6.698542 2 9 0 -1.994852 10.816557 2.790160 3 9 0 2.389858 9.347519 -0.042766 4 8 0 1.083862 8.428604 4.478994 5 7 0 1.111218 11.213434 5.091373 6 7 0 2.123746 10.940270 5.942234 7 7 0 2.684206 12.647514 4.567205 8 7 0 -0.489077 7.380161 6.492150 9 7 0 3.766015 4.200579 11.973169 10 6 0 3.039603 11.825022 5.587923 11 6 0 1.462962 12.228915 4.281328 12 6 0 -0.109881 10.438919 5.113595 13 6 0 -0.053386 9.196318 4.181821 14 6 0 -1.352372 8.343990 4.379153 15 6 0 -1.368977 7.118752 3.455541 16 6 0 -1.474968 7.895317 5.809768 17 6 0 -2.183588 7.277624 8.053903 18 6 0 -0.863877 7.030630 7.772013 19 6 0 2.981155 4.682666 11.262834 20 6 0 0.123825 6.434239 8.682001 21 6 0 -0.110426 6.363702 10.063710 22 6 0 0.820134 5.787986 10.913046 23 6 0 2.016448 5.274525 10.390346 24 6 0 2.266070 5.346408 9.012745 25 6 0 1.325719 5.921527 8.172208 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187495 9.285902 1.973625 28 6 0 1.301716 9.710972 0.658688 29 6 0 0.337331 10.494437 0.043745 30 6 0 -0.781225 10.861126 0.785600 31 6 0 -0.893294 10.436210 2.099749 32 1 0 3.996166 11.881747 6.090249 33 1 0 0.807132 12.628784 3.520620 34 1 0 0.900369 7.982359 5.329517 35 1 0 -2.211013 8.978547 4.143419 36 1 0 -2.733785 7.069901 8.960446 37 1 0 -1.020517 6.777273 10.485574 38 1 0 0.631009 5.740868 11.980036 39 1 0 3.191127 4.949413 8.608507 40 1 0 1.514298 5.970389 7.105662 41 1 0 1.960588 8.673586 2.420556 42 1 0 0.460212 10.807777 -0.986852 43 1 0 -1.568147 11.472151 0.357355 44 1 0 -0.941388 11.088179 4.835033 45 1 0 -0.252758 10.114974 6.145854 46 1 0 -0.488804 6.497078 3.635186 47 1 0 -2.263937 6.518200 3.637241 48 1 0 -1.370868 7.426654 2.407117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446425 3.885970 5.610342 2.851496 0.000000 6 N 5.936393 5.187844 6.199024 3.087215 1.350480 7 N 7.632555 5.329528 5.677010 4.513102 2.192174 8 N 2.556075 5.270759 7.407017 2.761552 4.383732 9 N 9.349359 12.699858 13.144105 9.012924 10.177780 10 C 7.217041 5.847240 6.185859 4.073119 2.083091 11 C 6.596611 4.021792 5.278197 3.824285 1.345771 12 C 4.088688 3.015639 5.833344 2.422624 1.446184 13 C 4.036795 2.886379 4.882564 1.403933 2.500469 14 C 2.848636 3.008533 5.879177 2.439746 3.848407 15 C 3.715609 3.808965 5.597714 2.963037 5.059025 16 C 1.737351 4.233433 7.162258 2.933082 4.267828 17 C 1.714705 6.345602 9.526643 4.978048 5.926461 18 C 2.543279 6.358554 8.776419 4.073327 5.346278 19 C 8.189045 11.583241 12.244472 7.978236 9.177937 20 C 3.982950 7.642466 9.473313 4.750202 6.058734 21 C 4.699424 8.734043 10.830302 6.072824 7.052407 22 C 6.073968 9.959516 11.626011 6.959845 7.963172 23 C 6.764815 10.225824 11.206183 6.764763 8.010568 24 C 6.297195 9.316573 9.900833 5.608248 7.150722 25 C 4.981852 7.997121 8.964129 4.470320 6.127139 26 C 5.267684 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684269 29 C 7.843591 3.617407 2.352822 4.949384 5.156976 30 C 6.931106 2.343744 3.610120 4.799674 4.716475 31 C 5.610747 1.354533 4.068747 3.687877 3.684014 32 H 8.004073 6.922248 6.827621 4.796025 3.125272 33 H 6.778777 3.415970 5.096022 4.317010 2.136106 34 H 4.101051 4.781560 5.739657 0.977851 3.246693 35 H 2.845501 2.292665 6.231235 3.357268 4.114676 36 H 2.448743 7.256438 10.606465 6.041847 6.850010 37 H 4.423624 8.745544 11.361460 6.575280 7.302139 38 H 6.770361 10.821810 12.674748 7.980891 8.810973 39 H 7.122469 9.755558 9.738064 5.796396 7.478918 40 H 4.926279 7.377197 7.954347 3.623186 5.631106 41 H 6.561191 4.513805 2.589674 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126433 43 H 7.373270 2.555469 4.509985 5.769250 5.445811 44 H 4.151669 2.316262 6.157923 3.361806 2.072339 45 H 3.496626 3.845489 6.772844 2.721914 2.044254 46 H 4.208792 4.651897 5.471658 2.629845 5.188889 47 H 3.463757 4.389286 6.573074 3.945371 5.962499 48 H 4.611295 3.468072 4.882080 3.364859 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443613 0.000000 9 N 9.191989 11.285802 7.632635 0.000000 10 C 1.321785 1.358185 5.746825 9.971518 0.000000 11 C 2.203600 1.322266 5.675263 11.354412 2.087132 12 C 2.434560 3.603242 3.376419 10.049538 3.473545 13 C 3.298534 4.421955 2.970837 10.012509 4.295787 14 C 4.611647 5.903359 2.477701 10.051608 5.733075 15 C 5.743410 6.944876 3.172310 10.365031 6.792025 16 C 4.715934 6.436309 1.304995 8.894184 5.989420 17 C 6.035499 8.042897 2.306719 7.760582 7.351300 18 C 5.249692 7.376251 1.378657 6.862565 6.556950 19 C 8.258422 10.409535 6.486788 1.163181 9.122569 20 C 5.640063 7.879840 2.462897 5.393197 6.865538 21 C 6.551569 8.803853 3.732640 4.832384 7.731841 22 C 7.276978 9.528777 4.877846 3.510261 8.350376 23 C 7.204018 9.418909 5.089921 2.592233 8.186520 24 C 6.382757 8.558260 4.252103 3.510965 7.368866 25 C 5.549541 7.751157 2.871183 4.833633 6.668371 26 C 4.025738 4.383104 4.427475 11.346585 4.661252 27 C 4.400381 4.501915 5.182645 11.510871 4.789633 28 C 5.486599 5.080460 6.532144 12.823989 5.637980 29 C 6.179176 5.532202 7.208577 13.916885 6.309568 30 C 5.919121 5.431476 6.690828 13.791373 6.212095 31 C 4.911344 4.876137 5.366192 12.572855 5.437263 32 H 2.101011 2.151116 6.367355 9.677917 1.081925 33 H 3.232455 2.149209 6.169132 12.297773 3.147015 34 H 3.259035 5.052412 1.909168 8.164061 4.405582 35 H 5.086672 6.132217 3.322114 10.948006 6.144752 36 H 6.905430 8.931123 3.350740 7.717312 8.204699 37 H 6.918011 9.122050 4.073492 5.635883 8.121042 38 H 8.106608 10.337670 5.835989 3.492965 9.147532 39 H 6.643695 8.709182 4.891974 3.494596 7.511383 40 H 5.140497 7.238539 2.525345 5.647573 6.237532 41 H 4.191264 4.574258 4.924600 10.701392 4.596525 42 H 7.127211 6.259260 8.281617 14.917961 7.135525 43 H 6.715940 6.098100 7.452818 14.705652 6.979594 44 H 3.262333 3.955779 4.086566 10.979602 4.118017 45 H 2.523954 4.187081 2.766762 9.224327 3.751691 46 H 5.647109 6.983160 2.990331 9.638432 6.682053 47 H 6.642248 7.932052 3.470390 10.546060 7.752100 48 H 6.087271 6.954637 4.179379 11.327156 6.993956 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392029 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900472 3.918925 2.564087 1.534452 0.000000 16 C 5.454140 2.969517 2.522640 1.504326 2.481264 17 C 7.214218 4.789516 4.817901 3.915590 4.672661 18 C 6.679913 4.387725 4.270431 3.670837 4.346817 19 C 10.391930 8.972295 8.928731 8.920191 9.263476 20 C 7.398478 5.368947 5.283190 4.933640 5.478402 21 C 8.385238 6.411788 6.528674 6.146394 6.769191 22 C 9.267065 7.491979 7.595338 7.344706 7.885273 23 C 9.273079 7.683511 7.629578 7.543541 7.934343 24 C 8.390482 6.839750 6.598447 6.599150 6.872938 25 C 7.412215 5.641178 5.343161 5.237152 5.562525 26 C 3.318751 2.518393 1.525001 2.538000 2.998041 27 C 3.750027 3.587763 2.534549 3.622800 3.664446 28 C 4.414698 4.729557 3.809677 4.770187 4.655599 29 C 4.715142 5.089839 4.354474 5.125941 5.093828 30 C 4.373481 4.400057 3.851707 4.424455 4.634587 31 C 3.677638 3.114002 2.564722 3.127910 3.615242 32 H 3.132067 4.460407 5.220393 6.637050 7.642812 33 H 1.081057 2.859019 3.599931 4.874422 5.924537 34 H 4.410040 2.664942 1.923682 2.471601 3.067171 35 H 4.907342 2.736546 2.168929 1.093389 2.154307 36 H 8.131560 5.747471 5.877198 4.951753 5.671778 37 H 8.624427 6.564683 6.820882 6.312932 7.046943 38 H 10.102327 8.352760 8.556909 8.275473 8.863719 39 H 8.643043 7.296968 6.939641 7.074883 7.214821 40 H 6.866487 5.155002 4.627429 4.613635 4.791179 41 H 4.043571 3.828276 2.726058 3.862698 3.817683 42 H 5.547870 6.138120 5.438361 6.176546 6.057203 43 H 5.015763 5.080938 4.701113 5.099688 5.347010 44 H 2.718228 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089405 4.226983 2.788242 2.170327 1.092454 47 H 6.849591 4.710798 3.515028 2.171380 1.092991 48 H 5.882599 4.241326 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740419 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206887 4.270345 1.429052 2.800965 24 C 5.545391 4.944535 3.764649 2.452510 2.425280 25 C 4.161829 3.764071 2.486885 3.718496 1.402609 26 C 3.865303 6.247971 5.756491 10.291534 6.763582 27 C 4.872210 7.236516 6.551006 10.521236 7.366524 28 C 6.127007 8.529815 7.904013 11.855476 8.746311 29 C 6.579276 8.992527 8.553770 12.908696 9.547264 30 C 5.875336 8.224131 7.968029 12.731901 9.097779 31 C 4.534173 6.862469 6.616149 11.492465 7.770221 32 H 6.775220 7.952563 7.069773 8.922592 7.168511 33 H 5.731832 7.624302 7.225368 11.305266 8.091918 34 H 2.424963 4.174892 3.159769 7.100838 3.773439 35 H 2.119404 4.264479 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607602 2.940668 37 H 4.829049 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675323 3.408084 39 H 6.187385 5.883512 4.634031 2.675948 3.408586 40 H 3.784231 4.035144 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270168 9.754737 6.898845 42 H 7.643390 10.059171 9.630046 13.925766 10.617331 43 H 6.521598 8.786904 8.671809 13.628013 9.876389 44 H 3.380708 5.140479 5.009548 9.886029 6.131313 45 H 2.556097 3.926743 3.539921 8.133366 4.485717 46 H 2.767020 4.796520 4.187923 8.574015 5.084251 47 H 2.690501 4.482196 4.395349 9.435563 5.581940 48 H 3.436352 5.706918 5.403330 10.241743 6.526343 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077972 9.032043 7.923390 6.713096 27 C 8.699041 9.606436 9.360529 8.138313 7.054116 28 C 10.082301 10.989705 10.719052 9.474685 8.415073 29 C 10.847264 11.854345 11.709785 10.519752 9.378716 30 C 10.332478 11.439680 11.458108 10.362626 9.132405 31 C 8.979024 10.110195 10.190368 9.147523 7.885502 32 H 7.943634 8.395266 8.128069 7.365112 6.854930 33 H 9.105229 10.071974 10.136109 9.237150 8.178844 34 H 5.104345 5.999793 5.847221 4.730702 3.536784 35 H 6.804390 8.074367 8.403292 7.546327 6.171304 36 H 2.932220 4.252798 5.275671 5.288829 4.291812 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248786 9.041555 8.664543 7.390561 6.407682 42 H 11.924360 12.920350 12.746741 11.536014 10.416954 43 H 11.065014 12.224412 12.325616 11.275714 10.012783 44 H 7.095791 8.254530 8.567898 7.791598 6.555212 45 H 5.426039 6.526871 6.826050 6.107600 4.917591 46 H 6.441031 7.428552 7.307744 6.150733 4.920196 47 H 6.779452 7.936123 8.091530 7.126717 5.814428 48 H 7.832112 8.935130 8.935184 7.822343 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629886 5.619042 6.440045 7.202216 7.211410 33 H 3.172096 3.703070 4.116904 4.106678 3.623234 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766024 4.043801 5.001906 5.059575 4.106500 36 H 7.302219 8.312807 9.601027 10.033282 9.220303 37 H 8.340925 9.144496 10.515087 11.166595 10.527327 38 H 10.056272 10.630390 12.016010 12.851369 12.390594 39 H 8.145719 8.175655 9.457375 10.594649 10.579499 40 H 5.894211 6.118597 7.456583 8.468939 8.314560 41 H 2.147720 1.082751 2.148129 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936606 4.994406 4.058954 45 H 3.462985 4.491011 5.717395 6.142306 5.437678 46 H 3.324189 3.653532 4.732295 5.436894 5.220207 47 H 4.007459 4.726539 5.637327 5.957371 5.402897 48 H 2.666447 3.192168 3.926553 4.232583 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474603 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036656 4.986990 0.000000 35 H 2.835092 7.123749 4.777165 3.475618 0.000000 36 H 7.860573 8.756948 8.545817 5.217596 5.207685 37 H 9.150195 8.398908 9.278527 5.632669 6.818052 38 H 11.044899 9.150097 10.910367 7.023264 8.942719 39 H 9.442000 7.419364 9.515396 5.019772 8.084186 40 H 7.127357 6.491139 7.595185 2.753111 5.630439 41 H 3.369629 5.282284 4.264292 3.172367 4.523661 42 H 3.390745 7.983843 4.873779 6.933488 6.066400 43 H 2.136478 7.999714 4.121407 6.557028 4.578823 44 H 2.812322 5.156041 2.675531 3.644544 2.557504 45 H 4.109068 4.601949 3.786088 2.558155 3.022578 46 H 4.247110 7.425426 6.268205 2.647002 3.063004 47 H 4.426437 8.600801 6.839905 3.875615 2.512434 48 H 3.062675 7.887862 5.748541 3.742692 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312344 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302770 4.960081 4.306718 0.000000 40 H 4.763965 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804971 10.087233 7.326284 5.427400 42 H 11.096039 12.249657 13.922749 11.569324 9.486844 43 H 9.734049 11.176879 13.144223 11.544623 9.236369 44 H 6.031441 7.107657 9.061856 8.306698 6.113749 45 H 4.832173 5.528370 7.345170 6.678924 4.606659 46 H 5.807449 6.876704 8.453541 6.377389 4.041537 47 H 5.372304 6.965119 8.864941 7.545350 5.158013 48 H 6.703054 8.112084 9.924220 8.087382 5.702737 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994786 4.537606 0.000000 45 H 4.566656 7.201653 6.089245 1.771889 0.000000 46 H 3.494572 6.391087 6.054792 4.766831 4.410028 47 H 4.896184 6.870495 5.981924 4.905971 4.824392 48 H 3.557192 5.128731 4.539438 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843436589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000040 0.000007 -0.000013 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3135 1506. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000111 0.000000574 0.000000334 2 9 0.000000432 0.000000990 0.000000667 3 9 -0.000000341 0.000000408 -0.000000096 4 8 -0.000000045 -0.000000115 -0.000000116 5 7 0.000000473 -0.000000291 0.000000481 6 7 0.000000609 -0.000000436 0.000000168 7 7 0.000001182 -0.000000498 0.000000571 8 7 -0.000000122 -0.000000143 -0.000000243 9 7 -0.000000467 -0.000001988 -0.000001130 10 6 0.000000892 -0.000000592 0.000000204 11 6 0.000000785 -0.000000187 0.000000569 12 6 0.000000519 0.000000238 0.000000280 13 6 0.000000058 0.000000367 0.000000173 14 6 -0.000000173 0.000000413 0.000000120 15 6 -0.000000553 0.000000909 -0.000000032 16 6 -0.000000233 0.000000634 0.000000158 17 6 -0.000000138 0.000000197 -0.000000001 18 6 -0.000000079 0.000000037 0.000000054 19 6 -0.000000305 -0.000001667 -0.000000881 20 6 -0.000000181 -0.000000523 -0.000000432 21 6 -0.000000116 -0.000000624 -0.000000361 22 6 -0.000000191 -0.000001079 -0.000000511 23 6 -0.000000263 -0.000001323 -0.000000723 24 6 -0.000000446 -0.000001049 -0.000000776 25 6 -0.000000463 -0.000000691 -0.000000560 26 6 -0.000000064 0.000000557 0.000000185 27 6 -0.000000087 0.000000341 0.000000016 28 6 -0.000000237 0.000000606 0.000000091 29 6 0.000000008 0.000000920 0.000000296 30 6 0.000000108 0.000001081 0.000000564 31 6 -0.000000054 0.000000933 0.000000491 32 1 0.000000894 -0.000001047 0.000000183 33 1 0.000000815 0.000000259 0.000000591 34 1 -0.000000148 -0.000000199 -0.000000023 35 1 -0.000000021 0.000000910 0.000000301 36 1 -0.000000040 0.000000137 0.000000051 37 1 0.000000072 -0.000000548 -0.000000142 38 1 -0.000000056 -0.000001203 -0.000000482 39 1 -0.000000569 -0.000001262 -0.000000920 40 1 -0.000000453 -0.000000570 -0.000000568 41 1 -0.000000314 0.000000120 -0.000000145 42 1 -0.000000086 0.000001071 0.000000376 43 1 0.000000217 0.000001361 0.000000698 44 1 0.000000550 0.000000470 0.000000573 45 1 0.000000467 0.000000023 0.000000321 46 1 -0.000000682 0.000000528 -0.000000254 47 1 -0.000000679 0.000000991 -0.000000075 48 1 -0.000000586 0.000000960 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001988 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000057 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 30 DE= 3.23D-11 DEPred=-2.30D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00196 0.00259 0.00307 0.00394 0.00549 Eigenvalues --- 0.00798 0.00942 0.01197 0.01392 0.01620 Eigenvalues --- 0.01795 0.01893 0.02045 0.02067 0.02075 Eigenvalues --- 0.02129 0.02138 0.02173 0.02177 0.02184 Eigenvalues --- 0.02186 0.02202 0.02208 0.02212 0.02228 Eigenvalues --- 0.02236 0.02254 0.02260 0.02295 0.02409 Eigenvalues --- 0.02479 0.02490 0.03069 0.04575 0.04614 Eigenvalues --- 0.04842 0.05068 0.05396 0.05536 0.05590 Eigenvalues --- 0.05727 0.05959 0.06417 0.06633 0.07024 Eigenvalues --- 0.07430 0.08519 0.08542 0.09750 0.12633 Eigenvalues --- 0.14925 0.15497 0.15782 0.15909 0.15955 Eigenvalues --- 0.15997 0.15999 0.16000 0.16002 0.16012 Eigenvalues --- 0.16020 0.16054 0.16126 0.16879 0.18394 Eigenvalues --- 0.18862 0.19472 0.20665 0.22017 0.22060 Eigenvalues --- 0.22578 0.22907 0.23293 0.23398 0.23909 Eigenvalues --- 0.24177 0.24405 0.24705 0.24928 0.24986 Eigenvalues --- 0.25058 0.25347 0.25798 0.25915 0.27037 Eigenvalues --- 0.27689 0.28914 0.29284 0.29436 0.30840 Eigenvalues --- 0.32077 0.33457 0.34379 0.34464 0.34547 Eigenvalues --- 0.34614 0.34740 0.34768 0.34816 0.35327 Eigenvalues --- 0.35414 0.35455 0.35489 0.35491 0.35498 Eigenvalues --- 0.35674 0.35869 0.35967 0.36371 0.36742 Eigenvalues --- 0.39713 0.40060 0.40848 0.41721 0.42316 Eigenvalues --- 0.42869 0.44008 0.45368 0.45716 0.46591 Eigenvalues --- 0.46732 0.46813 0.47316 0.47485 0.47669 Eigenvalues --- 0.47943 0.48029 0.49036 0.51350 0.52095 Eigenvalues --- 0.52740 0.53861 0.54869 0.56702 0.59192 Eigenvalues --- 0.62684 0.67710 1.25927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.71970178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96122738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10551 0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 -0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A79 2.11917 -0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 -0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 -0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00001 -0.00001 3.11676 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 -0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00238 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11410 0.00000 0.00000 0.00000 0.00000 -3.11409 D13 0.03885 0.00000 0.00000 0.00000 0.00000 0.03886 D14 -1.55658 -0.00000 0.00000 -0.00001 -0.00001 -1.55659 D15 2.58039 -0.00000 0.00000 -0.00002 -0.00002 2.58038 D16 0.54179 -0.00000 0.00000 -0.00002 -0.00002 0.54177 D17 1.55218 -0.00000 0.00000 -0.00002 -0.00002 1.55216 D18 -0.59404 -0.00000 0.00000 -0.00002 -0.00002 -0.59406 D19 -2.63264 -0.00000 0.00000 -0.00002 -0.00002 -2.63266 D20 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00842 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 0.00000 0.00000 0.00001 0.00001 -3.12397 D28 0.01388 0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92767 0.00000 0.00000 -0.00001 -0.00001 0.92766 D31 3.04236 0.00000 0.00000 -0.00001 -0.00001 3.04235 D32 -1.12670 -0.00000 0.00000 -0.00001 -0.00001 -1.12672 D33 3.05633 0.00000 0.00000 -0.00001 -0.00001 3.05632 D34 -1.11217 0.00000 0.00000 -0.00001 -0.00001 -1.11218 D35 1.00195 -0.00000 0.00000 -0.00001 -0.00001 1.00194 D36 -1.13998 0.00000 0.00000 -0.00001 -0.00001 -1.13999 D37 0.97471 0.00000 0.00000 -0.00001 -0.00001 0.97470 D38 3.08884 -0.00000 0.00000 -0.00001 -0.00001 3.08883 D39 -1.05738 -0.00000 0.00000 -0.00000 -0.00000 -1.05738 D40 1.07234 -0.00000 0.00000 -0.00000 -0.00000 1.07234 D41 3.13638 0.00000 0.00000 -0.00000 -0.00000 3.13638 D42 3.11621 -0.00000 0.00000 -0.00000 -0.00000 3.11621 D43 -1.03726 -0.00000 0.00000 -0.00000 -0.00000 -1.03726 D44 1.02678 -0.00000 0.00000 -0.00000 -0.00000 1.02678 D45 1.00881 0.00000 0.00000 -0.00000 -0.00000 1.00880 D46 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D47 -1.08062 0.00000 0.00000 -0.00000 -0.00000 -1.08063 D48 -0.01117 -0.00000 0.00000 0.00000 0.00000 -0.01116 D49 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D50 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 D51 -1.05718 0.00000 0.00000 0.00000 0.00000 -1.05718 D52 -2.10988 0.00000 0.00000 0.00000 0.00000 -2.10988 D53 1.04491 0.00000 0.00000 0.00000 0.00000 1.04491 D54 1.00813 0.00000 0.00000 -0.00000 -0.00000 1.00813 D55 3.10308 0.00000 0.00000 -0.00000 -0.00000 3.10308 D56 -1.09004 0.00000 0.00000 -0.00000 -0.00000 -1.09004 D57 -1.13159 0.00000 0.00000 -0.00000 -0.00000 -1.13159 D58 0.96336 0.00000 0.00000 -0.00000 -0.00000 0.96336 D59 3.05342 0.00000 0.00000 -0.00000 -0.00000 3.05342 D60 3.08707 -0.00000 0.00000 -0.00000 -0.00000 3.08706 D61 -1.10117 -0.00000 0.00000 -0.00000 -0.00000 -1.10117 D62 0.98889 -0.00000 0.00000 -0.00000 -0.00000 0.98889 D63 2.36256 0.00000 0.00000 0.00001 0.00001 2.36257 D64 -0.80744 0.00000 0.00000 0.00000 0.00000 -0.80744 D65 -1.76949 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.362333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979008 6.698545 2 9 0 -1.994852 10.816562 2.790162 3 9 0 2.389843 9.347503 -0.042776 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111226 11.213433 5.091373 6 7 0 2.123738 10.940273 5.942254 7 7 0 2.684237 12.647488 4.567205 8 7 0 -0.489078 7.380171 6.492154 9 7 0 3.766021 4.200586 11.973165 10 6 0 3.039610 11.825009 5.587942 11 6 0 1.462993 12.228896 4.281315 12 6 0 -0.109880 10.438929 5.113590 13 6 0 -0.053387 9.196323 4.181821 14 6 0 -1.352374 8.343998 4.379157 15 6 0 -1.368982 7.118759 3.455547 16 6 0 -1.474969 7.895327 5.809773 17 6 0 -2.183592 7.277621 8.053903 18 6 0 -0.863879 7.030634 7.772015 19 6 0 2.981160 4.682673 11.262831 20 6 0 0.123824 6.434243 8.682002 21 6 0 -0.110445 6.363664 10.063706 22 6 0 0.820117 5.787948 10.913041 23 6 0 2.016452 5.274530 10.390344 24 6 0 2.266090 5.346454 9.012748 25 6 0 1.325737 5.921571 8.172213 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187487 9.285896 1.973620 28 6 0 1.301705 9.710961 0.658681 29 6 0 0.337319 10.494427 0.043740 30 6 0 -0.781233 10.861122 0.785597 31 6 0 -0.893298 10.436210 2.099748 32 1 0 3.996166 11.881733 6.090281 33 1 0 0.807179 12.628758 3.520590 34 1 0 0.900367 7.982367 5.329520 35 1 0 -2.211015 8.978556 4.143422 36 1 0 -2.733790 7.069893 8.960444 37 1 0 -1.020551 6.777201 10.485569 38 1 0 0.630977 5.740798 11.980026 39 1 0 3.191163 4.949492 8.608513 40 1 0 1.514330 5.970464 7.105671 41 1 0 1.960580 8.673579 2.420550 42 1 0 0.460198 10.807764 -0.986860 43 1 0 -1.568155 11.472147 0.357352 44 1 0 -0.941381 11.088194 4.835020 45 1 0 -0.252766 10.114989 6.145849 46 1 0 -0.488809 6.497084 3.635192 47 1 0 -2.263941 6.518208 3.637250 48 1 0 -1.370873 7.426659 2.407123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926376 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639535 4.246522 4.795454 0.000000 5 N 5.446432 3.885975 5.610351 2.851490 0.000000 6 N 5.936387 5.187849 6.199057 3.087219 1.350480 7 N 7.632564 5.329544 5.677014 4.513083 2.192174 8 N 2.556075 5.270758 7.407016 2.761551 4.383726 9 N 9.349360 12.699856 13.144103 9.012921 10.177771 10 C 7.217039 5.847251 6.185888 4.073113 2.083092 11 C 6.596626 4.021806 5.278185 3.824264 1.345771 12 C 4.088698 3.015633 5.833346 2.422624 1.446184 13 C 4.036799 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008530 5.879175 2.439746 3.848406 15 C 3.715603 3.808963 5.597707 2.963037 5.059023 16 C 1.737351 4.233431 7.162256 2.933081 4.267825 17 C 1.714705 6.345605 9.526643 4.978049 5.926468 18 C 2.543279 6.358554 8.776420 4.073328 5.346278 19 C 8.189046 11.583239 12.244470 7.978233 9.177929 20 C 3.982950 7.642466 9.473313 4.750202 6.058732 21 C 4.699424 8.734056 10.830314 6.072837 7.052434 22 C 6.073968 9.959527 11.626022 6.959855 7.963193 23 C 6.764816 10.225823 11.206182 6.764760 8.010562 24 C 6.297196 9.316560 9.900819 5.608231 7.150688 25 C 4.981853 7.997107 8.964115 4.470301 6.127103 26 C 5.267686 2.375001 3.626988 2.359588 3.018943 27 C 6.424919 3.624495 2.348469 2.650016 3.666278 28 C 7.595265 4.078340 1.344689 4.035677 4.684278 29 C 7.843591 3.617407 2.352822 4.949387 5.156986 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610749 1.354533 4.068748 3.687877 3.684021 32 H 8.004065 6.922260 6.827663 4.796022 3.125272 33 H 6.778801 3.415986 5.095983 4.316983 2.136106 34 H 4.101052 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231233 3.357268 4.114677 36 H 2.448742 7.256441 10.606465 6.041849 6.850021 37 H 4.423624 8.745570 11.361482 6.575303 7.302190 38 H 6.770360 10.821828 12.674766 7.980907 8.811011 39 H 7.122470 9.755535 9.738039 5.796369 7.478861 40 H 4.926282 7.377170 7.954319 3.623148 5.631040 41 H 6.561191 4.513804 2.589674 2.250744 3.782268 42 H 8.877062 4.504802 2.597535 5.993739 6.126444 43 H 7.373271 2.555470 4.509985 5.769251 5.445821 44 H 4.151691 2.316254 6.157917 3.361807 2.072340 45 H 3.496631 3.845478 6.772849 2.721918 2.044253 46 H 4.208786 4.651895 5.471651 2.629844 5.188884 47 H 3.463748 4.389284 6.573067 3.945370 5.962497 48 H 4.611291 3.468070 4.882072 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450115 6.443600 0.000000 9 N 9.191973 11.285773 7.632635 0.000000 10 C 1.321785 1.358185 5.746810 9.971488 0.000000 11 C 2.203600 1.322266 5.675256 11.354394 2.087132 12 C 2.434560 3.603243 3.376423 10.049543 3.473545 13 C 3.298539 4.421950 2.970838 10.012508 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733072 15 C 5.743411 6.944869 3.172310 10.365028 6.792023 16 C 4.715924 6.436304 1.304995 8.894183 5.989410 17 C 6.035493 8.042903 2.306719 7.760583 7.351295 18 C 5.249682 7.376245 1.378657 6.862565 6.556938 19 C 8.258407 10.409508 6.486787 1.163181 9.122541 20 C 5.640052 7.879827 2.462897 5.393198 6.865521 21 C 6.551587 8.803875 3.732644 4.832384 7.731856 22 C 7.276991 9.528791 4.877848 3.510261 8.350385 23 C 7.204004 9.418886 5.089920 2.592233 8.186495 24 C 6.382712 8.558201 4.252100 3.510965 7.368806 25 C 5.549495 7.751100 2.871178 4.833634 6.668313 26 C 4.025755 4.383107 4.427475 11.346583 4.661266 27 C 4.400407 4.501915 5.182645 11.510869 4.789653 28 C 5.486628 5.080467 6.532144 12.823987 5.638008 29 C 6.179202 5.532217 7.208577 13.916883 6.309596 30 C 5.919141 5.431495 6.690827 13.791372 6.212120 31 C 4.911358 4.876151 5.366191 12.572853 5.437281 32 H 2.101011 2.151116 6.367337 9.677878 1.081925 33 H 3.232455 2.149209 6.169129 12.297759 3.147015 34 H 3.259032 5.052392 1.909167 8.164059 4.405569 35 H 5.086670 6.132221 3.322115 10.948006 6.144753 36 H 6.905425 8.931133 3.350740 7.717316 8.204697 37 H 6.918052 9.122103 4.073500 5.635882 8.121085 38 H 8.106637 10.337706 5.835992 3.492965 9.147561 39 H 6.643628 8.709092 4.891968 3.494597 7.511295 40 H 5.140420 7.238448 2.525336 5.647573 6.237441 41 H 4.191290 4.574249 4.924600 10.701390 4.596541 42 H 7.127239 6.259278 8.281616 14.917960 7.135557 43 H 6.715958 6.098124 7.452817 14.705650 6.979618 44 H 3.262330 3.955783 4.086577 10.979613 4.118018 45 H 2.523949 4.187082 2.766767 9.224339 3.751689 46 H 5.647111 6.983146 2.990331 9.638428 6.682047 47 H 6.642246 7.932046 3.470389 10.546057 7.752096 48 H 6.087277 6.954633 4.179379 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798781 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969520 2.522641 1.504327 2.481264 17 C 7.214231 4.789529 4.817906 3.915590 4.672655 18 C 6.679914 4.387735 4.270434 3.670837 4.346814 19 C 10.391915 8.972301 8.928731 8.920190 9.263473 20 C 7.398474 5.368956 5.283192 4.933639 5.478399 21 C 8.385266 6.411820 6.528690 6.146398 6.769183 22 C 9.267086 7.492006 7.595351 7.344709 7.885266 23 C 9.273067 7.683518 7.629578 7.543540 7.934340 24 C 8.390437 6.839735 6.598434 6.599146 6.872939 25 C 7.412171 5.641161 5.343147 5.237147 5.562527 26 C 3.318746 2.518393 1.525001 2.537998 2.998037 27 C 3.750015 3.587764 2.534549 3.622799 3.664440 28 C 4.414690 4.729558 3.809677 4.770185 4.655593 29 C 4.715143 5.089838 4.354474 5.125939 5.093823 30 C 4.373488 4.400054 3.851707 4.424453 4.634583 31 C 3.677644 3.114000 2.564722 3.127908 3.615239 32 H 3.132067 4.460406 5.220396 6.637047 7.642811 33 H 1.081057 2.859020 3.599918 4.874420 5.924525 34 H 4.410022 2.664943 1.923682 2.471601 3.067171 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131577 5.747486 5.877203 4.951752 5.671771 37 H 8.624485 6.564734 6.820909 6.312942 7.046934 38 H 10.102367 8.352799 8.556928 8.275479 8.863710 39 H 8.642970 7.296937 6.939617 7.074875 7.214824 40 H 6.866410 5.154961 4.627397 4.613625 4.791187 41 H 4.043552 3.828279 2.726059 3.862696 3.817678 42 H 5.547872 6.138120 5.438361 6.176544 6.057197 43 H 5.015776 5.080935 4.701112 5.099686 5.347006 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732535 4.178642 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515026 2.171380 1.092991 48 H 5.882591 4.241325 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502870 3.717749 1.403200 22 C 5.979282 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429052 2.800966 24 C 5.545388 4.944538 3.764650 2.452510 2.425280 25 C 4.161825 3.764075 2.486885 3.718497 1.402609 26 C 3.865302 6.247974 5.756493 10.291533 6.763584 27 C 4.872209 7.236517 6.551007 10.521234 7.366524 28 C 6.127006 8.529816 7.904014 11.855474 8.746311 29 C 6.579275 8.992528 8.553770 12.908695 9.547264 30 C 5.875334 8.224133 7.968030 12.731899 9.097779 31 C 4.534172 6.862471 6.616150 11.492464 7.770222 32 H 6.775208 7.952551 7.069755 8.922555 7.168487 33 H 5.731835 7.624323 7.225375 11.305254 8.091920 34 H 2.424963 4.174893 3.159770 7.100835 3.773439 35 H 2.119404 4.264481 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607607 2.940670 37 H 4.829055 2.741547 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187381 5.883516 4.634031 2.675949 3.408586 40 H 3.784225 4.035150 2.687723 4.592601 2.152538 41 H 4.888303 7.131446 6.270169 9.754735 6.898846 42 H 7.643388 10.059171 9.630046 13.925765 10.617331 43 H 6.521597 8.786906 8.671809 13.628012 9.876389 44 H 3.380719 5.140503 5.009566 9.886040 6.131329 45 H 2.556096 3.926756 3.539933 8.133379 4.485731 46 H 2.767020 4.796513 4.187919 8.574011 5.084246 47 H 2.690500 4.482187 4.395344 9.435559 5.581935 48 H 3.436352 5.706913 5.403328 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036877 9.077984 9.032042 7.923376 6.713082 27 C 8.699054 9.606448 9.360528 8.138299 7.054101 28 C 10.082314 10.989716 10.719051 9.474672 8.415059 29 C 10.847277 11.854356 11.709784 10.519739 9.378702 30 C 10.332491 11.439691 11.458107 10.362613 9.132391 31 C 8.979038 10.110206 10.190367 9.147510 7.885488 32 H 7.943642 8.395268 8.128035 7.365043 6.854864 33 H 9.105262 10.072000 10.136101 9.237109 8.178805 34 H 5.104356 5.999801 5.847219 4.730688 3.536767 35 H 6.804397 8.074372 8.403292 7.546322 6.171299 36 H 2.932215 4.252796 5.275675 5.288836 4.291820 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248799 9.041566 8.664542 7.390546 6.407667 42 H 11.924372 12.920361 12.746740 11.536001 10.416940 43 H 11.065027 12.224423 12.325616 11.275701 10.012770 44 H 7.095830 8.254564 8.567911 7.791590 6.555202 45 H 5.426076 6.526904 6.826063 6.107592 4.917578 46 H 6.441021 7.428543 7.307740 6.150734 4.920199 47 H 6.779437 7.936110 8.091526 7.126723 5.814436 48 H 7.832107 8.935125 8.935181 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629903 5.619070 6.440082 7.202253 7.211439 33 H 3.172077 3.703037 4.116870 4.106657 3.623227 34 H 3.195930 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043799 5.001903 5.059572 4.106497 36 H 7.302222 8.312809 9.601028 10.033283 9.220305 37 H 8.340951 9.144521 10.515111 11.166619 10.527352 38 H 10.056291 10.630408 12.016028 12.851387 12.390613 39 H 8.145695 8.175629 9.457350 10.594624 10.579475 40 H 5.894181 6.118566 7.456555 8.468912 8.314534 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744964 3.995994 4.936599 4.994397 4.058945 45 H 3.462984 4.491015 5.717397 6.142305 5.437673 46 H 3.324185 3.653526 4.732289 5.436889 5.220203 47 H 4.007455 4.726534 5.637320 5.957364 5.402892 48 H 2.666443 3.192161 3.926546 4.232576 3.843508 31 32 33 34 35 31 C 0.000000 32 H 6.474624 0.000000 33 H 3.117320 4.163052 0.000000 34 H 4.435089 5.036644 4.986970 0.000000 35 H 2.835090 7.123748 4.777173 3.475618 0.000000 36 H 7.860576 8.756938 8.545844 5.217597 5.207686 37 H 9.150221 8.398944 9.278591 5.632690 6.818064 38 H 11.044918 9.150119 10.910412 7.023278 8.942727 39 H 9.441977 7.419265 9.515328 5.019748 8.084177 40 H 7.127330 6.491042 7.595113 2.753074 5.630429 41 H 3.369629 5.282309 4.264254 3.172370 4.523660 42 H 3.390745 7.983884 4.873758 6.933489 6.066397 43 H 2.136478 7.999744 4.121411 6.557029 4.578820 44 H 2.812314 5.156040 2.675542 3.644548 2.557509 45 H 4.109063 4.601945 3.786093 2.558160 3.022570 46 H 4.247106 7.425423 6.268185 2.647002 3.063004 47 H 4.426434 8.600797 6.839899 3.875615 2.512434 48 H 3.062672 7.887867 5.748527 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312328 0.000000 38 H 4.712327 2.456640 0.000000 39 H 6.302780 4.960081 4.306718 0.000000 40 H 4.763975 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804994 10.087251 7.326257 5.427368 42 H 11.096040 12.249681 13.922767 11.569300 9.486818 43 H 9.734051 11.176904 13.144242 11.544600 9.236343 44 H 6.031468 7.107717 9.061902 8.306674 6.113717 45 H 4.832188 5.528426 7.345214 6.678901 4.606623 46 H 5.807441 6.876691 8.453529 6.377394 4.041549 47 H 5.372292 6.965097 8.864922 7.545362 5.158033 48 H 6.703048 8.112078 9.924213 8.087383 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994777 4.537596 0.000000 45 H 4.566663 7.201651 6.089238 1.771889 0.000000 46 H 3.494565 6.391082 6.054789 4.766833 4.410028 47 H 4.896178 6.870489 5.981920 4.905976 4.824389 48 H 3.557186 5.128724 4.539434 4.414294 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293910 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845109736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000031 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2251. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2251. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2462 2215. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000068 0.000000645 0.000000263 2 9 0.000000219 0.000001087 0.000000575 3 9 -0.000000353 0.000000428 -0.000000083 4 8 -0.000000114 0.000000094 -0.000000320 5 7 0.000000756 0.000000073 0.000000254 6 7 0.000000809 -0.000000655 0.000000433 7 7 0.000000726 -0.000000434 0.000000258 8 7 -0.000000223 0.000000230 -0.000000048 9 7 -0.000000426 -0.000001990 -0.000001101 10 6 0.000000728 -0.000000865 0.000000343 11 6 0.000000853 0.000000030 0.000000526 12 6 0.000000494 0.000000022 0.000000359 13 6 0.000000108 0.000000449 0.000000158 14 6 -0.000000191 0.000000553 0.000000186 15 6 -0.000000585 0.000000733 -0.000000048 16 6 -0.000000157 0.000000234 -0.000000013 17 6 0.000000011 0.000000317 -0.000000039 18 6 -0.000000186 -0.000000330 -0.000000094 19 6 -0.000000382 -0.000001682 -0.000000934 20 6 -0.000000215 -0.000000446 -0.000000315 21 6 -0.000000059 -0.000000701 -0.000000342 22 6 -0.000000030 -0.000001057 -0.000000555 23 6 -0.000000414 -0.000001226 -0.000000707 24 6 -0.000000496 -0.000001115 -0.000000761 25 6 -0.000000279 -0.000000752 -0.000000521 26 6 0.000000120 0.000000488 0.000000259 27 6 -0.000000186 0.000000388 0.000000051 28 6 -0.000000252 0.000000584 0.000000144 29 6 -0.000000057 0.000000925 0.000000353 30 6 0.000000116 0.000001082 0.000000519 31 6 0.000000200 0.000000931 0.000000375 32 1 0.000000955 -0.000001035 0.000000211 33 1 0.000000890 0.000000188 0.000000733 34 1 -0.000000220 -0.000000146 -0.000000035 35 1 -0.000000008 0.000000876 0.000000377 36 1 0.000000026 0.000000193 0.000000096 37 1 0.000000075 -0.000000491 -0.000000161 38 1 -0.000000025 -0.000001184 -0.000000524 39 1 -0.000000596 -0.000001283 -0.000000898 40 1 -0.000000500 -0.000000611 -0.000000554 41 1 -0.000000267 0.000000099 -0.000000123 42 1 -0.000000084 0.000001069 0.000000392 43 1 0.000000222 0.000001361 0.000000702 44 1 0.000000618 0.000000403 0.000000589 45 1 0.000000474 0.000000081 0.000000375 46 1 -0.000000714 0.000000531 -0.000000270 47 1 -0.000000712 0.000000950 -0.000000092 48 1 -0.000000605 0.000000958 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001990 RMS 0.000000588 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 0.000000057 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 DE= -1.27D-11 DEPred=-1.36D-11 R= 9.35D-01 Trust test= 9.35D-01 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00194 0.00268 0.00303 0.00395 0.00513 Eigenvalues --- 0.00802 0.00946 0.01239 0.01364 0.01622 Eigenvalues --- 0.01794 0.01899 0.02047 0.02067 0.02074 Eigenvalues --- 0.02129 0.02139 0.02173 0.02178 0.02184 Eigenvalues --- 0.02185 0.02202 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02254 0.02261 0.02295 0.02408 Eigenvalues --- 0.02479 0.02489 0.03083 0.04590 0.04614 Eigenvalues --- 0.04883 0.05077 0.05389 0.05538 0.05589 Eigenvalues --- 0.05724 0.05977 0.06401 0.06639 0.07018 Eigenvalues --- 0.07433 0.08512 0.08526 0.09768 0.12622 Eigenvalues --- 0.14889 0.15499 0.15795 0.15916 0.15960 Eigenvalues --- 0.15996 0.15999 0.16000 0.16002 0.16012 Eigenvalues --- 0.16022 0.16058 0.16127 0.16870 0.18466 Eigenvalues --- 0.18889 0.19477 0.20707 0.22029 0.22079 Eigenvalues --- 0.22612 0.22901 0.23277 0.23371 0.23889 Eigenvalues --- 0.24152 0.24486 0.24705 0.24925 0.24985 Eigenvalues --- 0.25059 0.25311 0.25799 0.25924 0.27109 Eigenvalues --- 0.27633 0.28859 0.29299 0.29451 0.30827 Eigenvalues --- 0.32096 0.33477 0.34419 0.34466 0.34547 Eigenvalues --- 0.34638 0.34742 0.34771 0.34821 0.35327 Eigenvalues --- 0.35414 0.35456 0.35488 0.35492 0.35502 Eigenvalues --- 0.35677 0.35862 0.35967 0.36383 0.36776 Eigenvalues --- 0.39698 0.40099 0.40846 0.41725 0.42329 Eigenvalues --- 0.42874 0.44039 0.45365 0.45672 0.46590 Eigenvalues --- 0.46759 0.46812 0.47350 0.47499 0.47681 Eigenvalues --- 0.47950 0.48036 0.49036 0.51393 0.52151 Eigenvalues --- 0.52660 0.53824 0.54928 0.56595 0.59213 Eigenvalues --- 0.62629 0.67779 1.25914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.72424268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93958347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 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0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000026 0.000004 NO Predicted change in Energy=-1.337724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979010 6.698544 2 9 0 -1.994852 10.816556 2.790160 3 9 0 2.389858 9.347519 -0.042766 4 8 0 1.083862 8.428605 4.478995 5 7 0 1.111217 11.213435 5.091372 6 7 0 2.123744 10.940272 5.942235 7 7 0 2.684205 12.647515 4.567204 8 7 0 -0.489077 7.380161 6.492151 9 7 0 3.766014 4.200575 11.973167 10 6 0 3.039601 11.825024 5.587924 11 6 0 1.462962 12.228915 4.281326 12 6 0 -0.109881 10.438920 5.113595 13 6 0 -0.053386 9.196318 4.181821 14 6 0 -1.352371 8.343990 4.379153 15 6 0 -1.368976 7.118751 3.455542 16 6 0 -1.474968 7.895318 5.809769 17 6 0 -2.183588 7.277626 8.053904 18 6 0 -0.863877 7.030630 7.772014 19 6 0 2.981154 4.682664 11.262833 20 6 0 0.123825 6.434239 8.682001 21 6 0 -0.110426 6.363701 10.063710 22 6 0 0.820134 5.787984 10.913046 23 6 0 2.016448 5.274523 10.390345 24 6 0 2.266069 5.346407 9.012744 25 6 0 1.325719 5.921527 8.172207 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187495 9.285902 1.973626 28 6 0 1.301716 9.710971 0.658688 29 6 0 0.337331 10.494436 0.043745 30 6 0 -0.781226 10.861125 0.785600 31 6 0 -0.893294 10.436210 2.099749 32 1 0 3.996165 11.881750 6.090250 33 1 0 0.807133 12.628782 3.520617 34 1 0 0.900369 7.982360 5.329518 35 1 0 -2.211013 8.978547 4.143418 36 1 0 -2.733784 7.069904 8.960448 37 1 0 -1.020516 6.777273 10.485575 38 1 0 0.631009 5.740866 11.980035 39 1 0 3.191126 4.949411 8.608505 40 1 0 1.514297 5.970389 7.105661 41 1 0 1.960588 8.673587 2.420557 42 1 0 0.460212 10.807776 -0.986853 43 1 0 -1.568147 11.472149 0.357354 44 1 0 -0.941389 11.088180 4.835032 45 1 0 -0.252759 10.114976 6.145854 46 1 0 -0.488802 6.497078 3.635188 47 1 0 -2.263935 6.518199 3.637242 48 1 0 -1.370866 7.426653 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926373 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446423 3.885970 5.610342 2.851496 0.000000 6 N 5.936391 5.187844 6.199025 3.087215 1.350480 7 N 7.632554 5.329529 5.677009 4.513100 2.192174 8 N 2.556075 5.270759 7.407017 2.761552 4.383732 9 N 9.349359 12.699859 13.144104 9.012924 10.177782 10 C 7.217039 5.847240 6.185860 4.073119 2.083091 11 C 6.596609 4.021792 5.278196 3.824284 1.345771 12 C 4.088686 3.015638 5.833344 2.422624 1.446184 13 C 4.036795 2.886379 4.882564 1.403933 2.500469 14 C 2.848636 3.008532 5.879177 2.439746 3.848408 15 C 3.715610 3.808965 5.597713 2.963037 5.059025 16 C 1.737351 4.233433 7.162258 2.933082 4.267827 17 C 1.714705 6.345601 9.526643 4.978047 5.926460 18 C 2.543279 6.358554 8.776419 4.073327 5.346278 19 C 8.189045 11.583241 12.244471 7.978236 9.177939 20 C 3.982950 7.642466 9.473313 4.750202 6.058735 21 C 4.699424 8.734043 10.830302 6.072824 7.052409 22 C 6.073968 9.959517 11.626011 6.959845 7.963173 23 C 6.764815 10.225824 11.206183 6.764762 8.010570 24 C 6.297195 9.316573 9.900832 5.608247 7.150724 25 C 4.981852 7.997121 8.964128 4.470319 6.127140 26 C 5.267683 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666271 28 C 7.595265 4.078340 1.344689 4.035675 4.684269 29 C 7.843591 3.617407 2.352822 4.949385 5.156976 30 C 6.931105 2.343744 3.610120 4.799674 4.716475 31 C 5.610746 1.354533 4.068748 3.687877 3.684014 32 H 8.004070 6.922248 6.827622 4.796025 3.125272 33 H 6.778776 3.415970 5.096019 4.317008 2.136106 34 H 4.101051 4.781560 5.739657 0.977851 3.246693 35 H 2.845502 2.292665 6.231235 3.357268 4.114676 36 H 2.448743 7.256437 10.606465 6.041846 6.850009 37 H 4.423624 8.745545 11.361460 6.575280 7.302140 38 H 6.770361 10.821811 12.674748 7.980891 8.810975 39 H 7.122469 9.755558 9.738063 5.796396 7.478919 40 H 4.926279 7.377196 7.954346 3.623186 5.631107 41 H 6.561191 4.513805 2.589674 2.250741 3.782263 42 H 8.877062 4.504802 2.597535 5.993737 6.126433 43 H 7.373269 2.555470 4.509985 5.769250 5.445811 44 H 4.151667 2.316262 6.157923 3.361806 2.072339 45 H 3.496624 3.845489 6.772844 2.721914 2.044254 46 H 4.208793 4.651897 5.471657 2.629844 5.188888 47 H 3.463759 4.389286 6.573074 3.945370 5.962499 48 H 4.611296 3.468072 4.882080 3.364858 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450128 6.443613 0.000000 9 N 9.191992 11.285805 7.632635 0.000000 10 C 1.321785 1.358185 5.746825 9.971521 0.000000 11 C 2.203600 1.322266 5.675264 11.354414 2.087132 12 C 2.434560 3.603242 3.376420 10.049540 3.473545 13 C 3.298534 4.421954 2.970838 10.012509 4.295787 14 C 4.611647 5.903358 2.477700 10.051607 5.733075 15 C 5.743410 6.944875 3.172309 10.365028 6.792025 16 C 4.715933 6.436308 1.304995 8.894183 5.989419 17 C 6.035498 8.042897 2.306719 7.760582 7.351298 18 C 5.249692 7.376251 1.378657 6.862565 6.556950 19 C 8.258425 10.409538 6.486788 1.163181 9.122572 20 C 5.640065 7.879841 2.462897 5.393197 6.865539 21 C 6.551570 8.803854 3.732640 4.832384 7.731842 22 C 7.276980 9.528779 4.877846 3.510261 8.350378 23 C 7.204021 9.418911 5.089921 2.592233 8.186523 24 C 6.382759 8.558261 4.252103 3.510965 7.368868 25 C 5.549543 7.751158 2.871183 4.833633 6.668373 26 C 4.025739 4.383103 4.427476 11.346584 4.661253 27 C 4.400382 4.501914 5.182645 11.510870 4.789633 28 C 5.486600 5.080459 6.532144 12.823988 5.637981 29 C 6.179177 5.532201 7.208577 13.916884 6.309568 30 C 5.919122 5.431476 6.690828 13.791373 6.212096 31 C 4.911344 4.876137 5.366192 12.572855 5.437264 32 H 2.101011 2.151116 6.367356 9.677920 1.081925 33 H 3.232455 2.149209 6.169133 12.297775 3.147015 34 H 3.259036 5.052411 1.909167 8.164061 4.405582 35 H 5.086672 6.132217 3.322114 10.948006 6.144752 36 H 6.905428 8.931122 3.350740 7.717312 8.204697 37 H 6.918011 9.122051 4.073492 5.635883 8.121043 38 H 8.106609 10.337673 5.835988 3.492965 9.147534 39 H 6.643697 8.709183 4.891973 3.494596 7.511386 40 H 5.140499 7.238540 2.525344 5.647573 6.237534 41 H 4.191265 4.574256 4.924600 10.701391 4.596525 42 H 7.127212 6.259260 8.281617 14.917961 7.135526 43 H 6.715941 6.098100 7.452818 14.705652 6.979594 44 H 3.262333 3.955779 4.086567 10.979605 4.118017 45 H 2.523954 4.187081 2.766763 9.224329 3.751691 46 H 5.647109 6.983158 2.990330 9.638428 6.682051 47 H 6.642248 7.932051 3.470389 10.546057 7.752099 48 H 6.087271 6.954636 4.179378 11.327153 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900471 3.918925 2.564087 1.534452 0.000000 16 C 5.454139 2.969517 2.522640 1.504326 2.481264 17 C 7.214217 4.789515 4.817901 3.915590 4.672662 18 C 6.679913 4.387726 4.270431 3.670836 4.346816 19 C 10.391932 8.972297 8.928731 8.920191 9.263473 20 C 7.398479 5.368948 5.283190 4.933639 5.478401 21 C 8.385240 6.411790 6.528674 6.146393 6.769189 22 C 9.267067 7.491980 7.595339 7.344706 7.885271 23 C 9.273081 7.683513 7.629578 7.543540 7.934341 24 C 8.390484 6.839751 6.598447 6.599150 6.872936 25 C 7.412216 5.641179 5.343161 5.237151 5.562522 26 C 3.318750 2.518393 1.525001 2.538000 2.998041 27 C 3.750025 3.587763 2.534549 3.622800 3.664445 28 C 4.414697 4.729557 3.809677 4.770187 4.655598 29 C 4.715141 5.089839 4.354474 5.125941 5.093828 30 C 4.373480 4.400057 3.851707 4.424455 4.634588 31 C 3.677637 3.114002 2.564722 3.127910 3.615242 32 H 3.132067 4.460407 5.220393 6.637050 7.642811 33 H 1.081057 2.859019 3.599930 4.874422 5.924536 34 H 4.410039 2.664942 1.923682 2.471600 3.067170 35 H 4.907342 2.736546 2.168929 1.093389 2.154307 36 H 8.131559 5.747470 5.877197 4.951753 5.671779 37 H 8.624429 6.564685 6.820882 6.312932 7.046942 38 H 10.102329 8.352762 8.556909 8.275473 8.863717 39 H 8.643044 7.296969 6.939641 7.074882 7.214818 40 H 6.866488 5.155003 4.627428 4.613634 4.791176 41 H 4.043570 3.828277 2.726058 3.862698 3.817683 42 H 5.547869 6.138120 5.438361 6.176546 6.057203 43 H 5.015763 5.080938 4.701113 5.099688 5.347010 44 H 2.718229 1.091119 2.189606 2.811994 4.224001 45 H 3.299834 1.091289 2.177408 2.732539 4.178645 46 H 6.089403 4.226983 2.788242 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882598 4.241326 2.831438 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740419 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429052 2.800965 24 C 5.545391 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486885 3.718496 1.402609 26 C 3.865303 6.247971 5.756491 10.291534 6.763582 27 C 4.872210 7.236515 6.551006 10.521235 7.366523 28 C 6.127007 8.529815 7.904013 11.855475 8.746311 29 C 6.579276 8.992527 8.553770 12.908696 9.547263 30 C 5.875335 8.224131 7.968029 12.731901 9.097779 31 C 4.534173 6.862468 6.616149 11.492465 7.770221 32 H 6.775220 7.952561 7.069773 8.922595 7.168512 33 H 5.731831 7.624301 7.225369 11.305268 8.091919 34 H 2.424963 4.174892 3.159769 7.100837 3.773439 35 H 2.119404 4.264479 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829049 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187385 5.883512 4.634031 2.675948 3.408586 40 H 3.784230 4.035144 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270167 9.754736 6.898845 42 H 7.643390 10.059171 9.630046 13.925766 10.617330 43 H 6.521598 8.786904 8.671809 13.628013 9.876389 44 H 3.380708 5.140478 5.009549 9.886031 6.131314 45 H 2.556096 3.926743 3.539922 8.133369 4.485719 46 H 2.767021 4.796521 4.187922 8.574012 5.084248 47 H 2.690502 4.482197 4.395348 9.435560 5.581938 48 H 3.436352 5.706918 5.403330 10.241740 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036863 9.077972 9.032043 7.923390 6.713096 27 C 8.699041 9.606436 9.360528 8.138312 7.054115 28 C 10.082301 10.989705 10.719052 9.474685 8.415072 29 C 10.847264 11.854345 11.709785 10.519751 9.378716 30 C 10.332479 11.439680 11.458108 10.362626 9.132405 31 C 8.979024 10.110195 10.190368 9.147523 7.885502 32 H 7.943635 8.395268 8.128071 7.365114 6.854932 33 H 9.105230 10.071976 10.136111 9.237151 8.178845 34 H 5.104345 5.999793 5.847220 4.730702 3.536784 35 H 6.804391 8.074367 8.403292 7.546326 6.171303 36 H 2.932220 4.252798 5.275671 5.288829 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248785 9.041555 8.664542 7.390560 6.407681 42 H 11.924360 12.920350 12.746740 11.536013 10.416953 43 H 11.065014 12.224413 12.325616 11.275714 10.012783 44 H 7.095792 8.254532 8.567900 7.791599 6.555213 45 H 5.426040 6.526874 6.826052 6.107602 4.917592 46 H 6.441029 7.428550 7.307741 6.150729 4.920193 47 H 6.779451 7.936121 8.091527 7.126714 5.814425 48 H 7.832111 8.935128 8.935181 7.822340 6.540124 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629886 5.619043 6.440046 7.202217 7.211411 33 H 3.172094 3.703068 4.116901 4.106676 3.623232 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766024 4.043801 5.001906 5.059574 4.106499 36 H 7.302218 8.312807 9.601027 10.033282 9.220302 37 H 8.340925 9.144497 10.515087 11.166596 10.527328 38 H 10.056273 10.630390 12.016010 12.851369 12.390595 39 H 8.145718 8.175654 9.457374 10.594648 10.579498 40 H 5.894210 6.118596 7.456582 8.468938 8.314559 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936606 4.994405 4.058954 45 H 3.462984 4.491011 5.717395 6.142306 5.437677 46 H 3.324189 3.653532 4.732295 5.436894 5.220207 47 H 4.007459 4.726539 5.637327 5.957370 5.402897 48 H 2.666447 3.192167 3.926553 4.232583 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117322 4.163051 0.000000 34 H 4.435089 5.036656 4.986989 0.000000 35 H 2.835092 7.123749 4.777165 3.475618 0.000000 36 H 7.860573 8.756946 8.545817 5.217595 5.207685 37 H 9.150196 8.398908 9.278530 5.632669 6.818053 38 H 11.044900 9.150098 10.910370 7.023264 8.942720 39 H 9.442000 7.419367 9.515397 5.019771 8.084185 40 H 7.127357 6.491141 7.595185 2.753111 5.630438 41 H 3.369629 5.282285 4.264290 3.172367 4.523661 42 H 3.390745 7.983844 4.873777 6.933488 6.066399 43 H 2.136478 7.999715 4.121406 6.557028 4.578822 44 H 2.812322 5.156041 2.675532 3.644545 2.557504 45 H 4.109068 4.601949 3.786088 2.558155 3.022578 46 H 4.247110 7.425425 6.268203 2.647001 3.063004 47 H 4.426437 8.600801 6.839904 3.875614 2.512434 48 H 3.062676 7.887861 5.748540 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312343 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302770 4.960081 4.306718 0.000000 40 H 4.763965 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804971 10.087233 7.326282 5.427399 42 H 11.096039 12.249658 13.922749 11.569323 9.486843 43 H 9.734049 11.176880 13.144224 11.544622 9.236368 44 H 6.031441 7.107659 9.061858 8.306700 6.113750 45 H 4.832172 5.528372 7.345172 6.678926 4.606660 46 H 5.807450 6.876702 8.453539 6.377385 4.041534 47 H 5.372304 6.965118 8.864939 7.545346 5.158010 48 H 6.703055 8.112084 9.924219 8.087379 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994785 4.537605 0.000000 45 H 4.566656 7.201653 6.089245 1.771889 0.000000 46 H 3.494571 6.391087 6.054793 4.766831 4.410027 47 H 4.896184 6.870495 5.981924 4.905972 4.824392 48 H 3.557191 5.128731 4.539438 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843793523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000027 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3203. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 2849 2421. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000079 0.000000576 0.000000336 2 9 0.000000423 0.000001001 0.000000664 3 9 -0.000000325 0.000000406 -0.000000101 4 8 -0.000000063 -0.000000126 -0.000000068 5 7 0.000000468 -0.000000289 0.000000498 6 7 0.000000628 -0.000000418 0.000000138 7 7 0.000001204 -0.000000469 0.000000575 8 7 -0.000000153 -0.000000134 -0.000000267 9 7 -0.000000476 -0.000001979 -0.000001136 10 6 0.000000882 -0.000000622 0.000000227 11 6 0.000000791 -0.000000196 0.000000560 12 6 0.000000500 0.000000217 0.000000305 13 6 0.000000042 0.000000372 0.000000146 14 6 -0.000000163 0.000000492 0.000000114 15 6 -0.000000557 0.000000870 -0.000000046 16 6 -0.000000147 0.000000577 0.000000170 17 6 -0.000000157 0.000000174 0.000000024 18 6 -0.000000110 0.000000081 -0.000000027 19 6 -0.000000305 -0.000001675 -0.000000884 20 6 -0.000000180 -0.000000521 -0.000000385 21 6 -0.000000102 -0.000000648 -0.000000329 22 6 -0.000000177 -0.000001074 -0.000000515 23 6 -0.000000286 -0.000001309 -0.000000714 24 6 -0.000000432 -0.000001071 -0.000000758 25 6 -0.000000441 -0.000000695 -0.000000577 26 6 -0.000000072 0.000000564 0.000000164 27 6 -0.000000127 0.000000356 0.000000039 28 6 -0.000000237 0.000000593 0.000000107 29 6 -0.000000014 0.000000928 0.000000299 30 6 0.000000103 0.000001077 0.000000569 31 6 0.000000009 0.000000898 0.000000496 32 1 0.000000887 -0.000001041 0.000000177 33 1 0.000000808 0.000000262 0.000000589 34 1 -0.000000131 -0.000000173 -0.000000069 35 1 -0.000000021 0.000000905 0.000000310 36 1 -0.000000035 0.000000149 0.000000054 37 1 0.000000076 -0.000000542 -0.000000149 38 1 -0.000000048 -0.000001203 -0.000000493 39 1 -0.000000570 -0.000001262 -0.000000918 40 1 -0.000000459 -0.000000570 -0.000000568 41 1 -0.000000305 0.000000121 -0.000000148 42 1 -0.000000085 0.000001075 0.000000369 43 1 0.000000217 0.000001363 0.000000698 44 1 0.000000562 0.000000467 0.000000567 45 1 0.000000467 0.000000021 0.000000319 46 1 -0.000000691 0.000000528 -0.000000255 47 1 -0.000000687 0.000000986 -0.000000073 48 1 -0.000000590 0.000000958 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001979 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000050 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 DE= 5.00D-12 DEPred=-1.34D-11 R=-3.74D-01 Trust test=-3.74D-01 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00196 0.00257 0.00307 0.00396 0.00533 Eigenvalues --- 0.00798 0.00942 0.01202 0.01393 0.01620 Eigenvalues --- 0.01795 0.01896 0.02045 0.02067 0.02075 Eigenvalues --- 0.02129 0.02138 0.02173 0.02178 0.02184 Eigenvalues --- 0.02186 0.02202 0.02209 0.02213 0.02229 Eigenvalues --- 0.02236 0.02253 0.02261 0.02295 0.02406 Eigenvalues --- 0.02479 0.02489 0.03071 0.04582 0.04615 Eigenvalues --- 0.04846 0.05074 0.05398 0.05537 0.05587 Eigenvalues --- 0.05733 0.05967 0.06422 0.06643 0.07023 Eigenvalues --- 0.07438 0.08522 0.08542 0.09759 0.12623 Eigenvalues --- 0.14926 0.15495 0.15787 0.15907 0.15954 Eigenvalues --- 0.15996 0.15999 0.16000 0.16002 0.16012 Eigenvalues --- 0.16022 0.16059 0.16133 0.16887 0.18415 Eigenvalues --- 0.18846 0.19460 0.20649 0.22020 0.22065 Eigenvalues --- 0.22578 0.22906 0.23276 0.23378 0.23895 Eigenvalues --- 0.24179 0.24429 0.24711 0.24922 0.24983 Eigenvalues --- 0.25059 0.25302 0.25804 0.25922 0.27020 Eigenvalues --- 0.27609 0.28956 0.29281 0.29440 0.30868 Eigenvalues --- 0.32123 0.33506 0.34398 0.34470 0.34546 Eigenvalues --- 0.34621 0.34743 0.34803 0.34840 0.35327 Eigenvalues --- 0.35414 0.35456 0.35488 0.35492 0.35503 Eigenvalues --- 0.35677 0.35876 0.35968 0.36378 0.36797 Eigenvalues --- 0.39690 0.40101 0.40847 0.41733 0.42319 Eigenvalues --- 0.42866 0.44000 0.45369 0.45691 0.46595 Eigenvalues --- 0.46740 0.46815 0.47315 0.47523 0.47693 Eigenvalues --- 0.47969 0.48032 0.49061 0.51345 0.52104 Eigenvalues --- 0.52706 0.53808 0.54879 0.56538 0.59192 Eigenvalues --- 0.62690 0.67703 1.25890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.62205078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96057418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.067454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979009 6.698545 2 9 0 -1.994853 10.816561 2.790162 3 9 0 2.389845 9.347505 -0.042774 4 8 0 1.083860 8.428609 4.478996 5 7 0 1.111224 11.213433 5.091374 6 7 0 2.123737 10.940273 5.942254 7 7 0 2.684234 12.647489 4.567206 8 7 0 -0.489078 7.380169 6.492153 9 7 0 3.766021 4.200585 11.973164 10 6 0 3.039608 11.825010 5.587943 11 6 0 1.462991 12.228897 4.281316 12 6 0 -0.109881 10.438928 5.113590 13 6 0 -0.053388 9.196323 4.181821 14 6 0 -1.352374 8.343997 4.379156 15 6 0 -1.368981 7.118758 3.455546 16 6 0 -1.474970 7.895326 5.809772 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863879 7.030634 7.772015 19 6 0 2.981160 4.682672 11.262831 20 6 0 0.123824 6.434243 8.682001 21 6 0 -0.110442 6.363669 10.063706 22 6 0 0.820120 5.787953 10.913041 23 6 0 2.016452 5.274529 10.390344 24 6 0 2.266088 5.346448 9.012747 25 6 0 1.325735 5.921566 8.172212 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187488 9.285897 1.973621 28 6 0 1.301706 9.710963 0.658682 29 6 0 0.337321 10.494428 0.043740 30 6 0 -0.781233 10.861122 0.785597 31 6 0 -0.893298 10.436210 2.099748 32 1 0 3.996165 11.881734 6.090282 33 1 0 0.807176 12.628759 3.520592 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978555 4.143421 36 1 0 -2.733790 7.069895 8.960445 37 1 0 -1.020547 6.777210 10.485570 38 1 0 0.630982 5.740808 11.980027 39 1 0 3.191159 4.949482 8.608511 40 1 0 1.514326 5.970455 7.105669 41 1 0 1.960581 8.673581 2.420551 42 1 0 0.460199 10.807765 -0.986859 43 1 0 -1.568154 11.472147 0.357352 44 1 0 -0.941382 11.088193 4.835020 45 1 0 -0.252767 10.114987 6.145849 46 1 0 -0.488808 6.497084 3.635191 47 1 0 -2.263940 6.518206 3.637248 48 1 0 -1.370872 7.426658 2.407122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926376 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795454 0.000000 5 N 5.446430 3.885975 5.610350 2.851490 0.000000 6 N 5.936385 5.187849 6.199055 3.087219 1.350480 7 N 7.632562 5.329544 5.677013 4.513083 2.192174 8 N 2.556075 5.270758 7.407016 2.761551 4.383727 9 N 9.349360 12.699856 13.144103 9.012920 10.177771 10 C 7.217037 5.847251 6.185887 4.073113 2.083092 11 C 6.596623 4.021805 5.278185 3.824265 1.345771 12 C 4.088696 3.015634 5.833346 2.422624 1.446184 13 C 4.036798 2.886377 4.882565 1.403934 2.500468 14 C 2.848636 3.008530 5.879175 2.439746 3.848406 15 C 3.715605 3.808963 5.597708 2.963037 5.059023 16 C 1.737351 4.233431 7.162257 2.933081 4.267825 17 C 1.714705 6.345604 9.526643 4.978049 5.926466 18 C 2.543279 6.358554 8.776420 4.073327 5.346277 19 C 8.189046 11.583239 12.244469 7.978233 9.177929 20 C 3.982950 7.642465 9.473313 4.750202 6.058731 21 C 4.699424 8.734054 10.830312 6.072834 7.052430 22 C 6.073968 9.959525 11.626020 6.959853 7.963189 23 C 6.764815 10.225823 11.206182 6.764760 8.010561 24 C 6.297196 9.316561 9.900820 5.608233 7.150691 25 C 4.981853 7.997108 8.964117 4.470303 6.127106 26 C 5.267685 2.375001 3.626988 2.359588 3.018943 27 C 6.424919 3.624495 2.348469 2.650016 3.666278 28 C 7.595265 4.078340 1.344689 4.035677 4.684278 29 C 7.843591 3.617407 2.352822 4.949386 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610748 1.354533 4.068748 3.687877 3.684021 32 H 8.004064 6.922260 6.827661 4.796022 3.125272 33 H 6.778799 3.415986 5.095983 4.316984 2.136106 34 H 4.101051 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231233 3.357268 4.114677 36 H 2.448742 7.256440 10.606465 6.041848 6.850018 37 H 4.423624 8.745566 11.361479 6.575300 7.302182 38 H 6.770360 10.821826 12.674763 7.980905 8.811005 39 H 7.122470 9.755538 9.738041 5.796372 7.478867 40 H 4.926281 7.377173 7.954322 3.623153 5.631047 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993739 6.126444 43 H 7.373270 2.555470 4.509985 5.769251 5.445821 44 H 4.151688 2.316254 6.157917 3.361807 2.072340 45 H 3.496629 3.845479 6.772849 2.721918 2.044253 46 H 4.208788 4.651895 5.471651 2.629844 5.188884 47 H 3.463750 4.389284 6.573068 3.945370 5.962497 48 H 4.611292 3.468070 4.882073 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450116 6.443601 0.000000 9 N 9.191973 11.285773 7.632635 0.000000 10 C 1.321785 1.358185 5.746810 9.971488 0.000000 11 C 2.203600 1.322266 5.675256 11.354394 2.087132 12 C 2.434560 3.603242 3.376423 10.049542 3.473545 13 C 3.298539 4.421950 2.970838 10.012508 4.295788 14 C 4.611645 5.903356 2.477701 10.051606 5.733072 15 C 5.743411 6.944869 3.172309 10.365027 6.792023 16 C 4.715925 6.436303 1.304995 8.894183 5.989410 17 C 6.035491 8.042901 2.306719 7.760583 7.351293 18 C 5.249681 7.376244 1.378657 6.862565 6.556937 19 C 8.258406 10.409508 6.486787 1.163181 9.122541 20 C 5.640051 7.879827 2.462897 5.393198 6.865520 21 C 6.551582 8.803869 3.732643 4.832384 7.731850 22 C 7.276987 9.528787 4.877848 3.510261 8.350380 23 C 7.204003 9.418885 5.089920 2.592233 8.186495 24 C 6.382716 8.558205 4.252100 3.510965 7.368811 25 C 5.549499 7.751105 2.871179 4.833634 6.668317 26 C 4.025754 4.383107 4.427475 11.346583 4.661266 27 C 4.400406 4.501914 5.182645 11.510869 4.789652 28 C 5.486627 5.080466 6.532144 12.823987 5.638006 29 C 6.179201 5.532216 7.208577 13.916882 6.309595 30 C 5.919140 5.431494 6.690827 13.791371 6.212119 31 C 4.911358 4.876150 5.366191 12.572853 5.437281 32 H 2.101011 2.151116 6.367338 9.677878 1.081925 33 H 3.232455 2.149209 6.169129 12.297758 3.147015 34 H 3.259032 5.052393 1.909166 8.164059 4.405570 35 H 5.086670 6.132221 3.322114 10.948006 6.144753 36 H 6.905423 8.931130 3.350740 7.717316 8.204694 37 H 6.918044 9.122094 4.073499 5.635882 8.121077 38 H 8.106630 10.337698 5.835992 3.492965 9.147553 39 H 6.643635 8.709100 4.891968 3.494597 7.511304 40 H 5.140429 7.238457 2.525337 5.647573 6.237451 41 H 4.191289 4.574248 4.924600 10.701389 4.596540 42 H 7.127238 6.259277 8.281616 14.917959 7.135556 43 H 6.715957 6.098123 7.452817 14.705650 6.979618 44 H 3.262331 3.955783 4.086577 10.979612 4.118018 45 H 2.523949 4.187082 2.766767 9.224338 3.751689 46 H 5.647110 6.983146 2.990330 9.638427 6.682047 47 H 6.642246 7.932046 3.470389 10.546056 7.752096 48 H 6.087277 6.954633 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798781 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214228 4.789527 4.817905 3.915590 4.672656 18 C 6.679913 4.387734 4.270433 3.670837 4.346814 19 C 10.391914 8.972300 8.928730 8.920190 9.263473 20 C 7.398473 5.368955 5.283192 4.933639 5.478399 21 C 8.385262 6.411816 6.528687 6.146397 6.769184 22 C 9.267082 7.492002 7.595349 7.344708 7.885266 23 C 9.273066 7.683517 7.629578 7.543540 7.934340 24 C 8.390441 6.839737 6.598435 6.599146 6.872938 25 C 7.412174 5.641163 5.343148 5.237147 5.562526 26 C 3.318746 2.518393 1.525001 2.537999 2.998038 27 C 3.750015 3.587764 2.534549 3.622799 3.664441 28 C 4.414690 4.729558 3.809677 4.770185 4.655593 29 C 4.715142 5.089838 4.354474 5.125939 5.093823 30 C 4.373488 4.400055 3.851707 4.424453 4.634584 31 C 3.677644 3.114000 2.564722 3.127908 3.615239 32 H 3.132067 4.460406 5.220395 6.637047 7.642811 33 H 1.081057 2.859020 3.599918 4.874421 5.924526 34 H 4.410022 2.664943 1.923682 2.471601 3.067171 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131574 5.747484 5.877202 4.951752 5.671772 37 H 8.624477 6.564728 6.820906 6.312940 7.046935 38 H 10.102360 8.352794 8.556925 8.275478 8.863711 39 H 8.642977 7.296941 6.939620 7.074875 7.214823 40 H 6.866418 5.154967 4.627401 4.613626 4.791185 41 H 4.043552 3.828279 2.726059 3.862697 3.817678 42 H 5.547871 6.138119 5.438361 6.176544 6.057198 43 H 5.015776 5.080935 4.701112 5.099686 5.347007 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732535 4.178642 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241325 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502870 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429052 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291533 6.763583 27 C 4.872210 7.236517 6.551007 10.521233 7.366524 28 C 6.127006 8.529815 7.904014 11.855473 8.746311 29 C 6.579275 8.992528 8.553770 12.908694 9.547263 30 C 5.875334 8.224132 7.968030 12.731899 9.097779 31 C 4.534172 6.862471 6.616149 11.492463 7.770221 32 H 6.775208 7.952549 7.069754 8.922555 7.168486 33 H 5.731835 7.624321 7.225374 11.305254 8.091919 34 H 2.424963 4.174893 3.159769 7.100835 3.773438 35 H 2.119404 4.264481 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187381 5.883516 4.634031 2.675949 3.408586 40 H 3.784226 4.035149 2.687723 4.592601 2.152538 41 H 4.888303 7.131446 6.270168 9.754734 6.898845 42 H 7.643388 10.059171 9.630046 13.925764 10.617330 43 H 6.521597 8.786906 8.671809 13.628012 9.876389 44 H 3.380719 5.140500 5.009564 9.886040 6.131328 45 H 2.556096 3.926754 3.539931 8.133378 4.485730 46 H 2.767020 4.796515 4.187919 8.574010 5.084246 47 H 2.690501 4.482188 4.395344 9.435559 5.581935 48 H 3.436352 5.706914 5.403328 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036875 9.077982 9.032042 7.923378 6.713083 27 C 8.699052 9.606446 9.360527 8.138300 7.054102 28 C 10.082312 10.989714 10.719051 9.474673 8.415060 29 C 10.847275 11.854354 11.709784 10.519740 9.378704 30 C 10.332489 11.439689 11.458107 10.362614 9.132393 31 C 8.979036 10.110204 10.190367 9.147511 7.885489 32 H 7.943636 8.395263 8.128035 7.365048 6.854869 33 H 9.105258 10.071996 10.136101 9.237112 8.178809 34 H 5.104354 5.999800 5.847218 4.730689 3.536769 35 H 6.804396 8.074371 8.403292 7.546322 6.171299 36 H 2.932216 4.252797 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248796 9.041564 8.664541 7.390547 6.407668 42 H 11.924370 12.920359 12.746740 11.536002 10.416942 43 H 11.065025 12.224422 12.325615 11.275702 10.012771 44 H 7.095826 8.254561 8.567910 7.791591 6.555204 45 H 5.426071 6.526901 6.826062 6.107594 4.917581 46 H 6.441022 7.428543 7.307739 6.150733 4.920197 47 H 6.779439 7.936111 8.091526 7.126721 5.814434 48 H 7.832107 8.935125 8.935181 7.822342 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629903 5.619068 6.440080 7.202251 7.211439 33 H 3.172077 3.703037 4.116871 4.106657 3.623228 34 H 3.195930 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043799 5.001904 5.059572 4.106497 36 H 7.302221 8.312809 9.601028 10.033283 9.220304 37 H 8.340947 9.144517 10.515108 11.166616 10.527349 38 H 10.056289 10.630405 12.016025 12.851385 12.390610 39 H 8.145697 8.175632 9.457352 10.594627 10.579478 40 H 5.894184 6.118570 7.456558 8.468915 8.314537 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744964 3.995994 4.936599 4.994397 4.058945 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324185 3.653527 4.732289 5.436889 5.220203 47 H 4.007456 4.726534 5.637321 5.957365 5.402893 48 H 2.666443 3.192162 3.926546 4.232577 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474623 0.000000 33 H 3.117320 4.163052 0.000000 34 H 4.435089 5.036645 4.986970 0.000000 35 H 2.835090 7.123748 4.777173 3.475618 0.000000 36 H 7.860576 8.756935 8.545842 5.217597 5.207686 37 H 9.150218 8.398935 9.278584 5.632687 6.818063 38 H 11.044915 9.150111 10.910406 7.023275 8.942726 39 H 9.441979 7.419274 9.515334 5.019750 8.084178 40 H 7.127333 6.491052 7.595121 2.753078 5.630430 41 H 3.369629 5.282307 4.264254 3.172370 4.523660 42 H 3.390745 7.983882 4.873759 6.933489 6.066397 43 H 2.136478 7.999743 4.121411 6.557029 4.578820 44 H 2.812314 5.156040 2.675541 3.644548 2.557509 45 H 4.109063 4.601945 3.786093 2.558160 3.022570 46 H 4.247106 7.425423 6.268185 2.647002 3.063004 47 H 4.426434 8.600797 6.839899 3.875615 2.512435 48 H 3.062672 7.887867 5.748527 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312330 0.000000 38 H 4.712328 2.456640 0.000000 39 H 6.302779 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804991 10.087248 7.326260 5.427372 42 H 11.096040 12.249678 13.922764 11.569302 9.486821 43 H 9.734050 11.176900 13.144239 11.544602 9.236346 44 H 6.031465 7.107711 9.061897 8.306678 6.113722 45 H 4.832185 5.528419 7.345209 6.678905 4.606628 46 H 5.807442 6.876693 8.453530 6.377392 4.041547 47 H 5.372294 6.965100 8.864924 7.545359 5.158030 48 H 6.703049 8.112079 9.924214 8.087382 5.702740 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994777 4.537596 0.000000 45 H 4.566662 7.201651 6.089238 1.771889 0.000000 46 H 3.494566 6.391082 6.054789 4.766833 4.410028 47 H 4.896179 6.870489 5.981920 4.905976 4.824389 48 H 3.557186 5.128725 4.539434 4.414294 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293910 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845518992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000024 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3555 3343. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2459 1406. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000062 0.000000650 0.000000245 2 9 0.000000228 0.000001080 0.000000584 3 9 -0.000000369 0.000000430 -0.000000069 4 8 -0.000000108 0.000000072 -0.000000285 5 7 0.000000692 0.000000016 0.000000251 6 7 0.000000810 -0.000000676 0.000000434 7 7 0.000000760 -0.000000494 0.000000372 8 7 -0.000000202 0.000000204 -0.000000016 9 7 -0.000000469 -0.000001961 -0.000001140 10 6 0.000000781 -0.000000750 0.000000250 11 6 0.000000890 0.000000065 0.000000513 12 6 0.000000458 0.000000052 0.000000360 13 6 0.000000080 0.000000397 0.000000175 14 6 -0.000000189 0.000000565 0.000000177 15 6 -0.000000577 0.000000741 -0.000000046 16 6 -0.000000161 0.000000274 -0.000000035 17 6 0.000000032 0.000000299 -0.000000016 18 6 -0.000000168 -0.000000333 -0.000000062 19 6 -0.000000116 -0.000001849 -0.000000689 20 6 -0.000000208 -0.000000467 -0.000000309 21 6 -0.000000088 -0.000000661 -0.000000448 22 6 -0.000000224 -0.000000978 -0.000000479 23 6 -0.000000467 -0.000001190 -0.000000794 24 6 -0.000000462 -0.000001099 -0.000000960 25 6 -0.000000390 -0.000000705 -0.000000522 26 6 0.000000100 0.000000493 0.000000273 27 6 -0.000000153 0.000000379 0.000000024 28 6 -0.000000236 0.000000591 0.000000124 29 6 -0.000000059 0.000000921 0.000000366 30 6 0.000000134 0.000001079 0.000000492 31 6 0.000000160 0.000000948 0.000000391 32 1 0.000000931 -0.000001053 0.000000202 33 1 0.000000868 0.000000189 0.000000721 34 1 -0.000000217 -0.000000132 -0.000000069 35 1 -0.000000012 0.000000878 0.000000370 36 1 0.000000030 0.000000199 0.000000082 37 1 0.000000099 -0.000000492 -0.000000154 38 1 -0.000000002 -0.000001187 -0.000000476 39 1 -0.000000566 -0.000001313 -0.000000888 40 1 -0.000000494 -0.000000623 -0.000000541 41 1 -0.000000264 0.000000097 -0.000000123 42 1 -0.000000085 0.000001069 0.000000396 43 1 0.000000224 0.000001358 0.000000707 44 1 0.000000617 0.000000404 0.000000580 45 1 0.000000478 0.000000065 0.000000387 46 1 -0.000000713 0.000000528 -0.000000269 47 1 -0.000000709 0.000000959 -0.000000086 48 1 -0.000000603 0.000000961 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000063 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= 8.64D-12 DEPred=-1.07D-11 R=-8.09D-01 Trust test=-8.09D-01 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00194 0.00274 0.00302 0.00397 0.00485 Eigenvalues --- 0.00805 0.00948 0.01247 0.01370 0.01622 Eigenvalues --- 0.01795 0.01902 0.02047 0.02067 0.02074 Eigenvalues --- 0.02129 0.02139 0.02173 0.02179 0.02184 Eigenvalues --- 0.02184 0.02202 0.02209 0.02213 0.02229 Eigenvalues --- 0.02236 0.02254 0.02261 0.02295 0.02406 Eigenvalues --- 0.02478 0.02489 0.03087 0.04593 0.04613 Eigenvalues --- 0.04902 0.05082 0.05388 0.05538 0.05587 Eigenvalues --- 0.05716 0.05993 0.06422 0.06647 0.07014 Eigenvalues --- 0.07437 0.08516 0.08527 0.09778 0.12609 Eigenvalues --- 0.14889 0.15495 0.15798 0.15922 0.15959 Eigenvalues --- 0.15996 0.15999 0.16000 0.16002 0.16012 Eigenvalues --- 0.16022 0.16064 0.16134 0.16882 0.18501 Eigenvalues --- 0.18872 0.19458 0.20673 0.22031 0.22094 Eigenvalues --- 0.22633 0.22901 0.23252 0.23355 0.23874 Eigenvalues --- 0.24149 0.24511 0.24712 0.24919 0.24982 Eigenvalues --- 0.25060 0.25265 0.25804 0.25926 0.27073 Eigenvalues --- 0.27560 0.28899 0.29296 0.29449 0.30859 Eigenvalues --- 0.32137 0.33517 0.34425 0.34473 0.34545 Eigenvalues --- 0.34646 0.34740 0.34807 0.34854 0.35327 Eigenvalues --- 0.35414 0.35457 0.35488 0.35493 0.35504 Eigenvalues --- 0.35680 0.35869 0.35969 0.36393 0.36819 Eigenvalues --- 0.39682 0.40127 0.40970 0.41751 0.42323 Eigenvalues --- 0.42869 0.44062 0.45369 0.45593 0.46586 Eigenvalues --- 0.46759 0.46814 0.47331 0.47534 0.47703 Eigenvalues --- 0.47986 0.48032 0.49067 0.51396 0.52176 Eigenvalues --- 0.52621 0.53781 0.54895 0.56436 0.59195 Eigenvalues --- 0.62627 0.67737 1.25918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.73601210D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93785527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 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0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.345000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965422 7.979016 6.698544 2 9 0 -1.994853 10.816552 2.790159 3 9 0 2.389864 9.347526 -0.042763 4 8 0 1.083865 8.428606 4.478996 5 7 0 1.111212 11.213438 5.091372 6 7 0 2.123743 10.940276 5.942231 7 7 0 2.684191 12.647528 4.567207 8 7 0 -0.489076 7.380157 6.492149 9 7 0 3.766010 4.200565 11.973167 10 6 0 3.039595 11.825034 5.587922 11 6 0 1.462949 12.228924 4.281330 12 6 0 -0.109884 10.438918 5.113595 13 6 0 -0.053384 9.196317 4.181821 14 6 0 -1.352369 8.343986 4.379151 15 6 0 -1.368969 7.118747 3.455542 16 6 0 -1.474966 7.895316 5.809768 17 6 0 -2.183584 7.277632 8.053906 18 6 0 -0.863875 7.030631 7.772013 19 6 0 2.981151 4.682655 11.262833 20 6 0 0.123825 6.434238 8.682000 21 6 0 -0.110416 6.363721 10.063712 22 6 0 0.820143 5.788001 10.913048 23 6 0 2.016446 5.274517 10.390345 24 6 0 2.266057 5.346380 9.012740 25 6 0 1.325708 5.921503 8.172204 26 6 0 0.070948 9.646302 2.730034 27 6 0 1.187499 9.285904 1.973627 28 6 0 1.301720 9.710975 0.658689 29 6 0 0.337334 10.494438 0.043746 30 6 0 -0.781224 10.861124 0.785600 31 6 0 -0.893293 10.436208 2.099749 32 1 0 3.996159 11.881762 6.090245 33 1 0 0.807116 12.628792 3.520625 34 1 0 0.900371 7.982358 5.329517 35 1 0 -2.211011 8.978541 4.143414 36 1 0 -2.733780 7.069914 8.960450 37 1 0 -1.020497 6.777311 10.485579 38 1 0 0.631026 5.740900 11.980040 39 1 0 3.191106 4.949367 8.608500 40 1 0 1.514279 5.970349 7.105656 41 1 0 1.960592 8.673591 2.420558 42 1 0 0.460215 10.807779 -0.986851 43 1 0 -1.568147 11.472148 0.357354 44 1 0 -0.941394 11.088175 4.835034 45 1 0 -0.252759 10.114972 6.145854 46 1 0 -0.488795 6.497075 3.635189 47 1 0 -2.263928 6.518193 3.637240 48 1 0 -1.370857 7.426648 2.407117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926367 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639531 4.246523 4.795451 0.000000 5 N 5.446415 3.885967 5.610341 2.851498 0.000000 6 N 5.936386 5.187841 6.199018 3.087213 1.350480 7 N 7.632545 5.329524 5.677013 4.513107 2.192174 8 N 2.556075 5.270760 7.407017 2.761553 4.383736 9 N 9.349359 12.699861 13.144107 9.012926 10.177791 10 C 7.217033 5.847236 6.185855 4.073121 2.083091 11 C 6.596599 4.021788 5.278201 3.824290 1.345771 12 C 4.088678 3.015638 5.833344 2.422624 1.446185 13 C 4.036791 2.886379 4.882564 1.403933 2.500469 14 C 2.848636 3.008532 5.879177 2.439746 3.848408 15 C 3.715615 3.808967 5.597715 2.963036 5.059025 16 C 1.737351 4.233432 7.162258 2.933082 4.267827 17 C 1.714705 6.345597 9.526643 4.978046 5.926454 18 C 2.543279 6.358552 8.776420 4.073326 5.346277 19 C 8.189045 11.583242 12.244473 7.978238 9.177947 20 C 3.982950 7.642465 9.473314 4.750203 6.058737 21 C 4.699425 8.734036 10.830297 6.072817 7.052396 22 C 6.073968 9.959511 11.626007 6.959840 7.963165 23 C 6.764814 10.225825 11.206185 6.764764 8.010577 24 C 6.297194 9.316580 9.900840 5.608256 7.150745 25 C 4.981851 7.997127 8.964136 4.470329 6.127162 26 C 5.267681 2.375002 3.626988 2.359587 3.018937 27 C 6.424917 3.624495 2.348469 2.650014 3.666271 28 C 7.595264 4.078340 1.344689 4.035675 4.684268 29 C 7.843589 3.617407 2.352822 4.949385 5.156974 30 C 6.931102 2.343744 3.610120 4.799674 4.716472 31 C 5.610743 1.354533 4.068748 3.687877 3.684011 32 H 8.004066 6.922244 6.827615 4.796026 3.125272 33 H 6.778764 3.415966 5.096031 4.317016 2.136106 34 H 4.101050 4.781560 5.739657 0.977851 3.246697 35 H 2.845501 2.292665 6.231234 3.357268 4.114676 36 H 2.448743 7.256433 10.606465 6.041845 6.850002 37 H 4.423625 8.745532 11.361450 6.575268 7.302114 38 H 6.770362 10.821802 12.674741 7.980883 8.810959 39 H 7.122468 9.755569 9.738076 5.796410 7.478952 40 H 4.926277 7.377208 7.954361 3.623206 5.631143 41 H 6.561191 4.513805 2.589674 2.250741 3.782264 42 H 8.877060 4.504802 2.597535 5.993738 6.126431 43 H 7.373266 2.555470 4.509985 5.769250 5.445808 44 H 4.151655 2.316262 6.157925 3.361806 2.072339 45 H 3.496615 3.845490 6.772844 2.721913 2.044254 46 H 4.208798 4.651900 5.471661 2.629844 5.188889 47 H 3.463767 4.389287 6.573075 3.945370 5.962499 48 H 4.611301 3.468075 4.882080 3.364856 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450133 6.443620 0.000000 9 N 9.192004 11.285821 7.632635 0.000000 10 C 1.321785 1.358185 5.746832 9.971538 0.000000 11 C 2.203600 1.322266 5.675268 11.354426 2.087132 12 C 2.434560 3.603242 3.376421 10.049543 3.473545 13 C 3.298533 4.421957 2.970838 10.012511 4.295787 14 C 4.611647 5.903360 2.477700 10.051607 5.733076 15 C 5.743409 6.944878 3.172306 10.365024 6.792026 16 C 4.715935 6.436309 1.304995 8.894184 5.989421 17 C 6.035495 8.042891 2.306719 7.760581 7.351295 18 C 5.249694 7.376252 1.378657 6.862565 6.556953 19 C 8.258436 10.409553 6.486788 1.163181 9.122588 20 C 5.640070 7.879846 2.462897 5.393198 6.865545 21 C 6.551560 8.803842 3.732638 4.832384 7.731831 22 C 7.276973 9.528771 4.877845 3.510262 8.350371 23 C 7.204031 9.418923 5.089920 2.592233 8.186536 24 C 6.382786 8.558292 4.252104 3.510965 7.368901 25 C 5.549570 7.751187 2.871184 4.833634 6.668403 26 C 4.025735 4.383104 4.427476 11.346587 4.661250 27 C 4.400377 4.501918 5.182646 11.510873 4.789631 28 C 5.486593 5.080461 6.532145 12.823991 5.637977 29 C 6.179170 5.532200 7.208578 13.916887 6.309563 30 C 5.919116 5.431473 6.690828 13.791375 6.212090 31 C 4.911340 4.876134 5.366192 12.572857 5.437260 32 H 2.101011 2.151116 6.367363 9.677940 1.081925 33 H 3.232455 2.149209 6.169136 12.297786 3.147015 34 H 3.259039 5.052419 1.909168 8.164063 4.405588 35 H 5.086673 6.132216 3.322115 10.948007 6.144753 36 H 6.905424 8.931113 3.350740 7.717311 8.204692 37 H 6.917986 9.122022 4.073489 5.635884 8.121015 38 H 8.106593 10.337654 5.835987 3.492965 9.147517 39 H 6.643738 8.709231 4.891975 3.494596 7.511434 40 H 5.140542 7.238586 2.525347 5.647574 6.237582 41 H 4.191260 4.574263 4.924601 10.701394 4.596524 42 H 7.127205 6.259258 8.281618 14.917963 7.135520 43 H 6.715935 6.098095 7.452818 14.705654 6.979588 44 H 3.262334 3.955778 4.086566 10.979607 4.118017 45 H 2.523955 4.187081 2.766764 9.224332 3.751692 46 H 5.647108 6.983164 2.990326 9.638422 6.682054 47 H 6.642247 7.932053 3.470387 10.546052 7.752101 48 H 6.087268 6.954639 4.179375 11.327149 6.993954 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392031 1.554173 0.000000 14 C 4.798784 2.543996 1.566131 0.000000 15 C 5.900474 3.918925 2.564087 1.534452 0.000000 16 C 5.454139 2.969515 2.522640 1.504326 2.481265 17 C 7.214210 4.789508 4.817898 3.915590 4.672665 18 C 6.679913 4.387723 4.270430 3.670836 4.346816 19 C 10.391943 8.972301 8.928733 8.920191 9.263470 20 C 7.398482 5.368947 5.283190 4.933639 5.478399 21 C 8.385227 6.411777 6.528667 6.146391 6.769190 22 C 9.267058 7.491971 7.595333 7.344704 7.885271 23 C 9.273090 7.683515 7.629579 7.543540 7.934337 24 C 8.390509 6.839764 6.598455 6.599151 6.872929 25 C 7.412240 5.641192 5.343170 5.237153 5.562516 26 C 3.318753 2.518393 1.525001 2.538000 2.998042 27 C 3.750031 3.587763 2.534549 3.622801 3.664447 28 C 4.414701 4.729557 3.809677 4.770187 4.655600 29 C 4.715143 5.089838 4.354474 5.125941 5.093830 30 C 4.373479 4.400057 3.851707 4.424455 4.634590 31 C 3.677636 3.114002 2.564722 3.127910 3.615244 32 H 3.132067 4.460407 5.220392 6.637051 7.642812 33 H 1.081057 2.859019 3.599934 4.874423 5.924540 34 H 4.410047 2.664943 1.923682 2.471600 3.067167 35 H 4.907341 2.736547 2.168929 1.093389 2.154307 36 H 8.131549 5.747462 5.877194 4.951753 5.671782 37 H 8.624401 6.564662 6.820869 6.312928 7.046945 38 H 10.102311 8.352747 8.556900 8.275471 8.863719 39 H 8.643083 7.296990 6.939653 7.074884 7.214809 40 H 6.866528 5.155028 4.627445 4.613637 4.791165 41 H 4.043577 3.828277 2.726058 3.862698 3.817683 42 H 5.547870 6.138120 5.438361 6.176546 6.057205 43 H 5.015760 5.080938 4.701113 5.099688 5.347012 44 H 2.718227 1.091119 2.189606 2.811993 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089409 4.226983 2.788242 2.170327 1.092454 47 H 6.849592 4.710798 3.515027 2.171380 1.092991 48 H 5.882601 4.241327 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229690 1.371898 0.000000 19 C 7.740419 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722692 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327735 5.206887 4.270345 1.429053 2.800965 24 C 5.545391 4.944534 3.764649 2.452510 2.425280 25 C 4.161829 3.764069 2.486884 3.718497 1.402609 26 C 3.865302 6.247969 5.756490 10.291536 6.763582 27 C 4.872210 7.236515 6.551006 10.521237 7.366524 28 C 6.127007 8.529814 7.904013 11.855477 8.746311 29 C 6.579276 8.992526 8.553769 12.908698 9.547264 30 C 5.875335 8.224129 7.968028 12.731903 9.097778 31 C 4.534172 6.862466 6.616147 11.492467 7.770221 32 H 6.775222 7.952559 7.069777 8.922614 7.168520 33 H 5.731830 7.624292 7.225367 11.305278 8.091921 34 H 2.424963 4.174891 3.159769 7.100839 3.773439 35 H 2.119404 4.264479 4.333112 9.803025 5.702955 36 H 3.491805 1.080595 2.215958 6.607602 2.940668 37 H 4.829046 2.741556 2.729861 4.583110 2.163346 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187386 5.883510 4.634031 2.675948 3.408586 40 H 3.784232 4.035141 2.687722 4.592602 2.152537 41 H 4.888304 7.131445 6.270168 9.754739 6.898846 42 H 7.643389 10.059170 9.630045 13.925768 10.617331 43 H 6.521597 8.786901 8.671808 13.628015 9.876388 44 H 3.380704 5.140468 5.009543 9.886033 6.131311 45 H 2.556095 3.926735 3.539918 8.133370 4.485717 46 H 2.767020 4.796523 4.187921 8.574006 5.084246 47 H 2.690502 4.482203 4.395349 9.435556 5.581937 48 H 3.436352 5.706921 5.403329 10.241736 6.526339 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790547 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036856 9.077967 9.032044 7.923397 6.713104 27 C 8.699035 9.606432 9.360530 8.138320 7.054124 28 C 10.082296 10.989701 10.719053 9.474693 8.415080 29 C 10.847258 11.854340 11.709786 10.519759 9.378723 30 C 10.332472 11.439675 11.458109 10.362633 9.132412 31 C 8.979018 10.110190 10.190369 9.147529 7.885508 32 H 7.943625 8.395262 8.128087 7.365151 6.854965 33 H 9.105217 10.071967 10.136118 9.237173 8.178866 34 H 5.104339 5.999788 5.847222 4.730709 3.536793 35 H 6.804389 8.074366 8.403292 7.546328 6.171306 36 H 2.932223 4.252800 5.275670 5.288826 4.291809 37 H 1.085023 2.132937 3.389761 3.875340 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248780 9.041551 8.664544 7.390568 6.407690 42 H 11.924354 12.920346 12.746742 11.536021 10.416961 43 H 11.065008 12.224408 12.325617 11.275720 10.012789 44 H 7.095778 8.254521 8.567900 7.791610 6.555224 45 H 5.426026 6.526863 6.826053 6.107614 4.917605 46 H 6.441029 7.428549 7.307736 6.150720 4.920184 47 H 6.779456 7.936124 8.091523 7.126704 5.814415 48 H 7.832111 8.935127 8.935178 7.822334 6.540118 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629883 5.619039 6.440040 7.202209 7.211404 33 H 3.172101 3.703079 4.116912 4.106683 3.623235 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059574 4.106498 36 H 7.302216 8.312806 9.601026 10.033281 9.220300 37 H 8.340913 9.144485 10.515076 11.166584 10.527315 38 H 10.056264 10.630382 12.016002 12.851361 12.390586 39 H 8.145731 8.175667 9.457387 10.594660 10.579510 40 H 5.894225 6.118612 7.456597 8.468952 8.314572 41 H 2.147720 1.082751 2.148129 3.405831 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744969 3.995999 4.936607 4.994407 4.058955 45 H 3.462984 4.491011 5.717394 6.142306 5.437678 46 H 3.324191 3.653535 4.732299 5.436898 5.220211 47 H 4.007459 4.726540 5.637328 5.957372 5.402898 48 H 2.666447 3.192167 3.926553 4.232585 3.843516 31 32 33 34 35 31 C 0.000000 32 H 6.474599 0.000000 33 H 3.117324 4.163051 0.000000 34 H 4.435089 5.036661 4.986996 0.000000 35 H 2.835091 7.123749 4.777164 3.475618 0.000000 36 H 7.860570 8.756943 8.545804 5.217594 5.207685 37 H 9.150183 8.398882 9.278501 5.632659 6.818049 38 H 11.044891 9.150081 10.910351 7.023257 8.942717 39 H 9.442012 7.419422 9.515432 5.019784 8.084188 40 H 7.127370 6.491193 7.595221 2.753131 5.630442 41 H 3.369629 5.282281 4.264302 3.172367 4.523661 42 H 3.390745 7.983835 4.873784 6.933488 6.066398 43 H 2.136478 7.999708 4.121406 6.557028 4.578822 44 H 2.812323 5.156041 2.675529 3.644545 2.557503 45 H 4.109069 4.601950 3.786087 2.558155 3.022581 46 H 4.247112 7.425427 6.268211 2.646997 3.063004 47 H 4.426438 8.600802 6.839907 3.875612 2.512434 48 H 3.062678 7.887860 5.748545 3.742688 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312352 0.000000 38 H 4.712337 2.456642 0.000000 39 H 6.302766 4.960081 4.306718 0.000000 40 H 4.763960 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804960 10.087225 7.326297 5.427416 42 H 11.096038 12.249646 13.922741 11.569335 9.486856 43 H 9.734045 11.176867 13.144215 11.544634 9.236380 44 H 6.031429 7.107634 9.061841 8.306718 6.113771 45 H 4.832163 5.528346 7.345155 6.678945 4.606684 46 H 5.807453 6.876705 8.453540 6.377373 4.041520 47 H 5.372311 6.965128 8.864945 7.545332 5.157993 48 H 6.703059 8.112085 9.924219 8.087371 5.702725 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481231 5.994787 4.537607 0.000000 45 H 4.566655 7.201653 6.089245 1.771889 0.000000 46 H 3.494574 6.391091 6.054796 4.766831 4.410026 47 H 4.896184 6.870496 5.981925 4.905970 4.824393 48 H 3.557190 5.128733 4.539441 4.414295 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722097 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1842564761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000032 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2274 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2459 1406. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000051 0.000000555 0.000000385 2 9 0.000000437 0.000000990 0.000000644 3 9 -0.000000299 0.000000398 -0.000000129 4 8 -0.000000041 -0.000000129 -0.000000171 5 7 0.000000576 -0.000000233 0.000000526 6 7 0.000000561 -0.000000389 0.000000130 7 7 0.000001237 -0.000000407 0.000000440 8 7 -0.000000181 -0.000000103 -0.000000293 9 7 -0.000000475 -0.000001985 -0.000001138 10 6 0.000000816 -0.000000744 0.000000306 11 6 0.000000645 -0.000000285 0.000000612 12 6 0.000000603 0.000000207 0.000000279 13 6 0.000000046 0.000000486 0.000000129 14 6 -0.000000165 0.000000409 0.000000094 15 6 -0.000000568 0.000000897 -0.000000033 16 6 -0.000000107 0.000000548 0.000000221 17 6 -0.000000163 0.000000219 -0.000000020 18 6 -0.000000106 0.000000068 -0.000000033 19 6 -0.000000420 -0.000001590 -0.000000987 20 6 -0.000000176 -0.000000507 -0.000000425 21 6 -0.000000068 -0.000000670 -0.000000296 22 6 -0.000000055 -0.000001133 -0.000000567 23 6 -0.000000295 -0.000001311 -0.000000694 24 6 -0.000000463 -0.000001064 -0.000000639 25 6 -0.000000402 -0.000000713 -0.000000551 26 6 -0.000000027 0.000000541 0.000000164 27 6 -0.000000145 0.000000350 0.000000071 28 6 -0.000000288 0.000000602 0.000000138 29 6 0.000000021 0.000000923 0.000000272 30 6 0.000000088 0.000001075 0.000000609 31 6 -0.000000008 0.000000909 0.000000494 32 1 0.000000928 -0.000001024 0.000000192 33 1 0.000000833 0.000000283 0.000000591 34 1 -0.000000145 -0.000000206 0.000000023 35 1 -0.000000026 0.000000921 0.000000313 36 1 -0.000000050 0.000000137 0.000000064 37 1 0.000000054 -0.000000553 -0.000000139 38 1 -0.000000058 -0.000001210 -0.000000522 39 1 -0.000000584 -0.000001242 -0.000000914 40 1 -0.000000449 -0.000000564 -0.000000574 41 1 -0.000000318 0.000000125 -0.000000146 42 1 -0.000000088 0.000001075 0.000000367 43 1 0.000000212 0.000001367 0.000000691 44 1 0.000000567 0.000000469 0.000000573 45 1 0.000000460 0.000000040 0.000000304 46 1 -0.000000686 0.000000535 -0.000000253 47 1 -0.000000690 0.000000976 -0.000000078 48 1 -0.000000589 0.000000957 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001985 RMS 0.000000588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000064 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 34 DE= -1.27D-11 DEPred=-2.35D-11 R= 5.43D-01 Trust test= 5.43D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00196 0.00257 0.00307 0.00396 0.00526 Eigenvalues --- 0.00797 0.00941 0.01198 0.01404 0.01619 Eigenvalues --- 0.01795 0.01899 0.02044 0.02067 0.02074 Eigenvalues --- 0.02129 0.02138 0.02173 0.02179 0.02184 Eigenvalues --- 0.02186 0.02202 0.02209 0.02214 0.02229 Eigenvalues --- 0.02236 0.02253 0.02261 0.02295 0.02403 Eigenvalues --- 0.02479 0.02489 0.03073 0.04581 0.04616 Eigenvalues --- 0.04847 0.05078 0.05403 0.05538 0.05585 Eigenvalues --- 0.05742 0.05977 0.06416 0.06651 0.07023 Eigenvalues --- 0.07443 0.08524 0.08543 0.09759 0.12615 Eigenvalues --- 0.14930 0.15488 0.15784 0.15909 0.15952 Eigenvalues --- 0.15996 0.15999 0.16000 0.16002 0.16012 Eigenvalues --- 0.16022 0.16063 0.16141 0.16896 0.18427 Eigenvalues --- 0.18815 0.19432 0.20610 0.22013 0.22056 Eigenvalues --- 0.22557 0.22904 0.23253 0.23361 0.23883 Eigenvalues --- 0.24165 0.24452 0.24716 0.24916 0.24980 Eigenvalues --- 0.25060 0.25263 0.25806 0.25911 0.26987 Eigenvalues --- 0.27545 0.29007 0.29279 0.29445 0.30900 Eigenvalues --- 0.32126 0.33538 0.34404 0.34476 0.34544 Eigenvalues --- 0.34618 0.34743 0.34810 0.34892 0.35326 Eigenvalues --- 0.35414 0.35457 0.35487 0.35493 0.35511 Eigenvalues --- 0.35679 0.35882 0.35969 0.36377 0.36825 Eigenvalues --- 0.39669 0.40123 0.40883 0.41752 0.42318 Eigenvalues --- 0.42861 0.43989 0.45368 0.45681 0.46594 Eigenvalues --- 0.46742 0.46816 0.47305 0.47553 0.47707 Eigenvalues --- 0.48000 0.48042 0.49086 0.51331 0.52097 Eigenvalues --- 0.52640 0.53761 0.54823 0.56394 0.59199 Eigenvalues --- 0.62707 0.67650 1.25876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.11100872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96378495D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 -0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89620 0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09361 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 -0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 -0.00000 0.00000 0.00000 0.00000 2.08272 A79 2.11917 -0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00001 -0.00001 3.11677 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 -0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00238 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11410 0.00000 0.00000 0.00000 0.00000 -3.11409 D13 0.03885 0.00000 0.00000 0.00000 0.00000 0.03886 D14 -1.55657 -0.00000 0.00000 -0.00002 -0.00002 -1.55659 D15 2.58039 -0.00000 0.00000 -0.00002 -0.00002 2.58037 D16 0.54179 -0.00000 0.00000 -0.00002 -0.00002 0.54177 D17 1.55219 -0.00000 0.00000 -0.00002 -0.00002 1.55216 D18 -0.59403 -0.00000 0.00000 -0.00003 -0.00003 -0.59406 D19 -2.63264 -0.00000 0.00000 -0.00003 -0.00003 -2.63266 D20 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00842 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12398 0.00000 0.00000 0.00001 0.00001 -3.12397 D28 0.01388 0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 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-0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.532008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979010 6.698545 2 9 0 -1.994853 10.816561 2.790161 3 9 0 2.389844 9.347504 -0.042774 4 8 0 1.083860 8.428610 4.478997 5 7 0 1.111224 11.213433 5.091374 6 7 0 2.123735 10.940274 5.942256 7 7 0 2.684236 12.647487 4.567206 8 7 0 -0.489079 7.380170 6.492153 9 7 0 3.766022 4.200585 11.973164 10 6 0 3.039607 11.825010 5.587945 11 6 0 1.462993 12.228895 4.281315 12 6 0 -0.109882 10.438929 5.113590 13 6 0 -0.053388 9.196323 4.181821 14 6 0 -1.352374 8.343997 4.379156 15 6 0 -1.368981 7.118758 3.455547 16 6 0 -1.474970 7.895326 5.809773 17 6 0 -2.183591 7.277623 8.053904 18 6 0 -0.863879 7.030634 7.772015 19 6 0 2.981161 4.682672 11.262830 20 6 0 0.123824 6.434243 8.682001 21 6 0 -0.110442 6.363668 10.063706 22 6 0 0.820120 5.787952 10.913041 23 6 0 2.016452 5.274529 10.390343 24 6 0 2.266089 5.346449 9.012746 25 6 0 1.325735 5.921567 8.172211 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187487 9.285896 1.973621 28 6 0 1.301706 9.710962 0.658682 29 6 0 0.337320 10.494427 0.043740 30 6 0 -0.781233 10.861122 0.785597 31 6 0 -0.893299 10.436210 2.099747 32 1 0 3.996163 11.881734 6.090285 33 1 0 0.807180 12.628756 3.520589 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978555 4.143421 36 1 0 -2.733790 7.069896 8.960445 37 1 0 -1.020547 6.777208 10.485570 38 1 0 0.630982 5.740805 11.980026 39 1 0 3.191160 4.949484 8.608510 40 1 0 1.514327 5.970457 7.105669 41 1 0 1.960580 8.673580 2.420552 42 1 0 0.460199 10.807765 -0.986859 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941382 11.088194 4.835020 45 1 0 -0.252768 10.114988 6.145849 46 1 0 -0.488807 6.497084 3.635192 47 1 0 -2.263940 6.518206 3.637249 48 1 0 -1.370872 7.426658 2.407122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926376 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795453 0.000000 5 N 5.446430 3.885975 5.610350 2.851489 0.000000 6 N 5.936384 5.187849 6.199058 3.087219 1.350480 7 N 7.632562 5.329545 5.677012 4.513081 2.192174 8 N 2.556075 5.270758 7.407016 2.761551 4.383727 9 N 9.349360 12.699856 13.144101 9.012920 10.177770 10 C 7.217036 5.847252 6.185889 4.073112 2.083092 11 C 6.596624 4.021806 5.278183 3.824262 1.345771 12 C 4.088696 3.015634 5.833346 2.422624 1.446184 13 C 4.036798 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879175 2.439746 3.848406 15 C 3.715605 3.808964 5.597707 2.963037 5.059022 16 C 1.737351 4.233432 7.162256 2.933081 4.267825 17 C 1.714705 6.345604 9.526642 4.978049 5.926466 18 C 2.543279 6.358554 8.776419 4.073327 5.346277 19 C 8.189046 11.583239 12.244468 7.978233 9.177928 20 C 3.982950 7.642466 9.473312 4.750202 6.058731 21 C 4.699424 8.734055 10.830311 6.072834 7.052430 22 C 6.073968 9.959526 11.626019 6.959853 7.963190 23 C 6.764815 10.225823 11.206181 6.764760 8.010561 24 C 6.297196 9.316561 9.900818 5.608232 7.150690 25 C 4.981853 7.997108 8.964115 4.470303 6.127105 26 C 5.267685 2.375001 3.626988 2.359588 3.018944 27 C 6.424918 3.624495 2.348469 2.650016 3.666278 28 C 7.595265 4.078340 1.344689 4.035677 4.684278 29 C 7.843591 3.617407 2.352822 4.949386 5.156986 30 C 6.931106 2.343744 3.610120 4.799675 4.716485 31 C 5.610748 1.354533 4.068748 3.687877 3.684022 32 H 8.004062 6.922261 6.827664 4.796022 3.125272 33 H 6.778800 3.415987 5.095979 4.316981 2.136106 34 H 4.101051 4.781558 5.739659 0.977851 3.246685 35 H 2.845503 2.292663 6.231233 3.357268 4.114677 36 H 2.448742 7.256441 10.606464 6.041848 6.850018 37 H 4.423624 8.745568 11.361479 6.575300 7.302184 38 H 6.770360 10.821827 12.674763 7.980905 8.811005 39 H 7.122470 9.755537 9.738039 5.796371 7.478866 40 H 4.926281 7.377173 7.954321 3.623152 5.631045 41 H 6.561191 4.513804 2.589675 2.250743 3.782267 42 H 8.877062 4.504802 2.597535 5.993739 6.126444 43 H 7.373271 2.555470 4.509985 5.769251 5.445821 44 H 4.151689 2.316254 6.157918 3.361807 2.072340 45 H 3.496628 3.845478 6.772849 2.721918 2.044253 46 H 4.208788 4.651895 5.471651 2.629844 5.188883 47 H 3.463751 4.389285 6.573067 3.945370 5.962497 48 H 4.611292 3.468071 4.882072 3.364859 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450115 6.443600 0.000000 9 N 9.191972 11.285770 7.632635 0.000000 10 C 1.321785 1.358185 5.746809 9.971486 0.000000 11 C 2.203600 1.322266 5.675256 11.354393 2.087132 12 C 2.434559 3.603242 3.376424 10.049543 3.473545 13 C 3.298539 4.421949 2.970838 10.012508 4.295788 14 C 4.611645 5.903356 2.477700 10.051606 5.733072 15 C 5.743411 6.944868 3.172309 10.365027 6.792023 16 C 4.715924 6.436303 1.304995 8.894183 5.989410 17 C 6.035489 8.042900 2.306719 7.760583 7.351291 18 C 5.249680 7.376243 1.378657 6.862566 6.556935 19 C 8.258405 10.409506 6.486787 1.163181 9.122539 20 C 5.640050 7.879825 2.462896 5.393198 6.865518 21 C 6.551581 8.803869 3.732643 4.832384 7.731850 22 C 7.276986 9.528786 4.877848 3.510261 8.350379 23 C 7.204002 9.418883 5.089920 2.592233 8.186493 24 C 6.382714 8.558202 4.252100 3.510965 7.368808 25 C 5.549497 7.751102 2.871178 4.833634 6.668315 26 C 4.025756 4.383107 4.427475 11.346582 4.661267 27 C 4.400408 4.501914 5.182644 11.510868 4.789653 28 C 5.486629 5.080465 6.532143 12.823986 5.638008 29 C 6.179203 5.532217 7.208576 13.916882 6.309597 30 C 5.919142 5.431495 6.690827 13.791371 6.212121 31 C 4.911359 4.876151 5.366191 12.572853 5.437282 32 H 2.101011 2.151116 6.367336 9.677875 1.081925 33 H 3.232455 2.149209 6.169128 12.297757 3.147015 34 H 3.259032 5.052391 1.909166 8.164058 4.405569 35 H 5.086670 6.132222 3.322114 10.948006 6.144753 36 H 6.905421 8.931129 3.350740 7.717316 8.204692 37 H 6.918043 9.122095 4.073499 5.635882 8.121076 38 H 8.106630 10.337698 5.835992 3.492965 9.147553 39 H 6.643633 8.709096 4.891968 3.494597 7.511300 40 H 5.140427 7.238454 2.525336 5.647573 6.237448 41 H 4.191291 4.574247 4.924599 10.701388 4.596541 42 H 7.127240 6.259278 8.281616 14.917958 7.135558 43 H 6.715959 6.098124 7.452817 14.705650 6.979620 44 H 3.262330 3.955784 4.086578 10.979613 4.118018 45 H 2.523948 4.187082 2.766768 9.224339 3.751688 46 H 5.647111 6.983144 2.990329 9.638426 6.682046 47 H 6.642246 7.932046 3.470388 10.546055 7.752096 48 H 6.087278 6.954633 4.179378 11.327152 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900463 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214229 4.789528 4.817905 3.915590 4.672656 18 C 6.679913 4.387734 4.270433 3.670837 4.346814 19 C 10.391913 8.972301 8.928730 8.920190 9.263472 20 C 7.398473 5.368956 5.283192 4.933639 5.478398 21 C 8.385262 6.411817 6.528688 6.146397 6.769183 22 C 9.267082 7.492004 7.595349 7.344708 7.885266 23 C 9.273065 7.683518 7.629578 7.543540 7.934339 24 C 8.390439 6.839737 6.598435 6.599145 6.872938 25 C 7.412172 5.641163 5.343148 5.237147 5.562525 26 C 3.318745 2.518393 1.525001 2.537999 2.998037 27 C 3.750013 3.587764 2.534549 3.622799 3.664440 28 C 4.414688 4.729558 3.809677 4.770185 4.655593 29 C 4.715142 5.089838 4.354473 5.125939 5.093823 30 C 4.373488 4.400054 3.851707 4.424453 4.634584 31 C 3.677644 3.114000 2.564722 3.127908 3.615239 32 H 3.132068 4.460406 5.220396 6.637047 7.642811 33 H 1.081057 2.859021 3.599917 4.874420 5.924524 34 H 4.410021 2.664944 1.923682 2.471600 3.067170 35 H 4.907348 2.736546 2.168929 1.093389 2.154307 36 H 8.131575 5.747484 5.877202 4.951752 5.671772 37 H 8.624479 6.564730 6.820907 6.312941 7.046934 38 H 10.102361 8.352796 8.556926 8.275478 8.863710 39 H 8.642974 7.296941 6.939619 7.074875 7.214822 40 H 6.866415 5.154966 4.627400 4.613625 4.791184 41 H 4.043550 3.828279 2.726059 3.862696 3.817677 42 H 5.547871 6.138119 5.438361 6.176544 6.057198 43 H 5.015776 5.080935 4.701112 5.099686 5.347007 44 H 2.718236 1.091119 2.189607 2.812000 4.224005 45 H 3.299836 1.091289 2.177407 2.732535 4.178642 46 H 6.089388 4.226983 2.788240 2.170327 1.092454 47 H 6.849585 4.710798 3.515026 2.171380 1.092991 48 H 5.882590 4.241325 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502870 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429053 2.800966 24 C 5.545388 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291532 6.763583 27 C 4.872209 7.236517 6.551006 10.521233 7.366523 28 C 6.127006 8.529815 7.904013 11.855473 8.746310 29 C 6.579275 8.992528 8.553770 12.908694 9.547263 30 C 5.875334 8.224133 7.968030 12.731899 9.097779 31 C 4.534172 6.862471 6.616149 11.492463 7.770221 32 H 6.775207 7.952547 7.069752 8.922552 7.168484 33 H 5.731835 7.624322 7.225375 11.305253 8.091919 34 H 2.424963 4.174893 3.159769 7.100835 3.773438 35 H 2.119404 4.264481 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607607 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187381 5.883516 4.634031 2.675949 3.408586 40 H 3.784226 4.035149 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270167 9.754733 6.898844 42 H 7.643388 10.059171 9.630045 13.925764 10.617330 43 H 6.521597 8.786906 8.671809 13.628012 9.876389 44 H 3.380720 5.140501 5.009565 9.886040 6.131329 45 H 2.556096 3.926754 3.539932 8.133379 4.485731 46 H 2.767020 4.796514 4.187918 8.574009 5.084245 47 H 2.690501 4.482188 4.395344 9.435558 5.581934 48 H 3.436352 5.706914 5.403328 10.241738 6.526339 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036875 9.077982 9.032042 7.923377 6.713082 27 C 8.699052 9.606445 9.360527 8.138299 7.054101 28 C 10.082312 10.989714 10.719050 9.474672 8.415059 29 C 10.847275 11.854354 11.709783 10.519739 9.378703 30 C 10.332490 11.439689 11.458106 10.362614 9.132392 31 C 8.979036 10.110205 10.190367 9.147510 7.885489 32 H 7.943635 8.395260 8.128032 7.365044 6.854866 33 H 9.105259 10.071997 10.136100 9.237110 8.178807 34 H 5.104355 5.999800 5.847218 4.730688 3.536768 35 H 6.804396 8.074371 8.403292 7.546322 6.171299 36 H 2.932216 4.252797 5.275675 5.288836 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248796 9.041563 8.664540 7.390546 6.407667 42 H 11.924370 12.920359 12.746739 11.536001 10.416941 43 H 11.065026 12.224422 12.325615 11.275702 10.012770 44 H 7.095827 8.254562 8.567911 7.791592 6.555205 45 H 5.426073 6.526902 6.826063 6.107594 4.917581 46 H 6.441021 7.428542 7.307738 6.150732 4.920196 47 H 6.779438 7.936110 8.091525 7.126721 5.814433 48 H 7.832107 8.935124 8.935180 7.822341 6.540125 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629904 5.619071 6.440083 7.202254 7.211441 33 H 3.172075 3.703033 4.116867 4.106654 3.623226 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766023 4.043799 5.001904 5.059572 4.106497 36 H 7.302221 8.312808 9.601028 10.033283 9.220304 37 H 8.340948 9.144517 10.515108 11.166617 10.527349 38 H 10.056289 10.630405 12.016025 12.851385 12.390611 39 H 8.145696 8.175630 9.457351 10.594625 10.579477 40 H 5.894183 6.118568 7.456556 8.468913 8.314535 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994397 4.058945 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324185 3.653526 4.732289 5.436889 5.220203 47 H 4.007455 4.726533 5.637320 5.957365 5.402893 48 H 2.666443 3.192161 3.926546 4.232577 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474625 0.000000 33 H 3.117319 4.163052 0.000000 34 H 4.435089 5.036644 4.986969 0.000000 35 H 2.835091 7.123749 4.777174 3.475618 0.000000 36 H 7.860576 8.756933 8.545843 5.217597 5.207686 37 H 9.150219 8.398934 9.278586 5.632687 6.818063 38 H 11.044916 9.150109 10.910408 7.023276 8.942726 39 H 9.441978 7.419270 9.515331 5.019750 8.084177 40 H 7.127332 6.491049 7.595118 2.753077 5.630430 41 H 3.369629 5.282309 4.264250 3.172369 4.523660 42 H 3.390745 7.983885 4.873756 6.933489 6.066397 43 H 2.136478 7.999745 4.121411 6.557029 4.578820 44 H 2.812314 5.156040 2.675543 3.644549 2.557510 45 H 4.109063 4.601944 3.786094 2.558161 3.022570 46 H 4.247107 7.425422 6.268183 2.647001 3.063004 47 H 4.426435 8.600797 6.839898 3.875614 2.512435 48 H 3.062672 7.887868 5.748526 3.742692 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312330 0.000000 38 H 4.712328 2.456640 0.000000 39 H 6.302779 4.960081 4.306718 0.000000 40 H 4.763975 4.301182 4.959073 2.472385 0.000000 41 H 8.208478 8.804991 10.087247 7.326258 5.427370 42 H 11.096039 12.249678 13.922764 11.569300 9.486819 43 H 9.734051 11.176902 13.144240 11.544602 9.236345 44 H 6.031466 7.107713 9.061899 8.306678 6.113722 45 H 4.832185 5.528421 7.345211 6.678905 4.606628 46 H 5.807442 6.876692 8.453529 6.377391 4.041546 47 H 5.372294 6.965099 8.864923 7.545359 5.158029 48 H 6.703049 8.112079 9.924213 8.087381 5.702739 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994777 4.537596 0.000000 45 H 4.566662 7.201651 6.089238 1.771889 0.000000 46 H 3.494565 6.391082 6.054790 4.766834 4.410027 47 H 4.896178 6.870489 5.981921 4.905977 4.824389 48 H 3.557185 5.128725 4.539435 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293910 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846015354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 72. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3641 726. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000106 0.000000651 0.000000223 2 9 0.000000226 0.000001082 0.000000590 3 9 -0.000000367 0.000000433 -0.000000076 4 8 -0.000000136 0.000000056 -0.000000290 5 7 0.000000743 0.000000094 0.000000237 6 7 0.000000810 -0.000000650 0.000000402 7 7 0.000000703 -0.000000395 0.000000233 8 7 -0.000000311 0.000000223 -0.000000011 9 7 -0.000000430 -0.000001990 -0.000001103 10 6 0.000000742 -0.000000898 0.000000382 11 6 0.000000870 -0.000000010 0.000000570 12 6 0.000000491 -0.000000016 0.000000372 13 6 0.000000115 0.000000451 0.000000168 14 6 -0.000000184 0.000000578 0.000000195 15 6 -0.000000568 0.000000723 -0.000000052 16 6 -0.000000048 0.000000265 -0.000000053 17 6 0.000000064 0.000000300 -0.000000027 18 6 -0.000000146 -0.000000357 -0.000000037 19 6 -0.000000302 -0.000001732 -0.000000862 20 6 -0.000000218 -0.000000453 -0.000000301 21 6 -0.000000076 -0.000000680 -0.000000448 22 6 -0.000000077 -0.000001035 -0.000000531 23 6 -0.000000420 -0.000001222 -0.000000720 24 6 -0.000000498 -0.000001104 -0.000000847 25 6 -0.000000342 -0.000000728 -0.000000493 26 6 0.000000098 0.000000479 0.000000277 27 6 -0.000000152 0.000000382 0.000000011 28 6 -0.000000242 0.000000574 0.000000157 29 6 -0.000000053 0.000000932 0.000000340 30 6 0.000000127 0.000001084 0.000000480 31 6 0.000000162 0.000000943 0.000000402 32 1 0.000000953 -0.000001027 0.000000198 33 1 0.000000896 0.000000186 0.000000734 34 1 -0.000000226 -0.000000120 -0.000000049 35 1 -0.000000007 0.000000892 0.000000365 36 1 0.000000039 0.000000191 0.000000099 37 1 0.000000078 -0.000000488 -0.000000161 38 1 -0.000000016 -0.000001191 -0.000000504 39 1 -0.000000589 -0.000001287 -0.000000884 40 1 -0.000000505 -0.000000610 -0.000000549 41 1 -0.000000266 0.000000106 -0.000000132 42 1 -0.000000085 0.000001067 0.000000398 43 1 0.000000220 0.000001360 0.000000708 44 1 0.000000608 0.000000413 0.000000558 45 1 0.000000470 0.000000082 0.000000385 46 1 -0.000000722 0.000000533 -0.000000273 47 1 -0.000000719 0.000000950 -0.000000088 48 1 -0.000000605 0.000000960 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001990 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000058 Search for a local minimum. Step number 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= 5.91D-12 DEPred=-2.53D-11 R=-2.33D-01 Trust test=-2.33D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00194 0.00268 0.00303 0.00397 0.00488 Eigenvalues --- 0.00803 0.00945 0.01238 0.01381 0.01623 Eigenvalues --- 0.01795 0.01905 0.02046 0.02067 0.02073 Eigenvalues --- 0.02129 0.02139 0.02173 0.02180 0.02183 Eigenvalues --- 0.02185 0.02202 0.02209 0.02214 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02295 0.02404 Eigenvalues --- 0.02479 0.02488 0.03086 0.04597 0.04614 Eigenvalues --- 0.04891 0.05086 0.05395 0.05539 0.05585 Eigenvalues --- 0.05728 0.05992 0.06417 0.06655 0.07019 Eigenvalues --- 0.07443 0.08527 0.08532 0.09778 0.12607 Eigenvalues --- 0.14902 0.15498 0.15803 0.15919 0.15956 Eigenvalues --- 0.15996 0.15999 0.16000 0.16002 0.16012 Eigenvalues --- 0.16023 0.16069 0.16140 0.16885 0.18496 Eigenvalues --- 0.18867 0.19427 0.20691 0.22027 0.22088 Eigenvalues --- 0.22597 0.22903 0.23215 0.23343 0.23864 Eigenvalues --- 0.24139 0.24535 0.24716 0.24914 0.24977 Eigenvalues --- 0.25062 0.25226 0.25807 0.25908 0.27035 Eigenvalues --- 0.27506 0.28955 0.29289 0.29451 0.30889 Eigenvalues --- 0.32157 0.33540 0.34430 0.34479 0.34543 Eigenvalues --- 0.34639 0.34739 0.34814 0.34908 0.35327 Eigenvalues --- 0.35414 0.35458 0.35486 0.35494 0.35510 Eigenvalues --- 0.35682 0.35874 0.35970 0.36393 0.36838 Eigenvalues --- 0.39661 0.40161 0.40914 0.41752 0.42325 Eigenvalues --- 0.42870 0.44051 0.45366 0.45653 0.46586 Eigenvalues --- 0.46760 0.46815 0.47369 0.47555 0.47701 Eigenvalues --- 0.48005 0.48066 0.49103 0.51406 0.52164 Eigenvalues --- 0.52527 0.53733 0.54819 0.56294 0.59211 Eigenvalues --- 0.62650 0.67703 1.25876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.78228817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94081874D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.464282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965424 7.979014 6.698545 2 9 0 -1.994853 10.816554 2.790159 3 9 0 2.389859 9.347521 -0.042765 4 8 0 1.083863 8.428607 4.478996 5 7 0 1.111215 11.213436 5.091373 6 7 0 2.123742 10.940275 5.942236 7 7 0 2.684202 12.647518 4.567206 8 7 0 -0.489077 7.380160 6.492150 9 7 0 3.766013 4.200570 11.973166 10 6 0 3.039598 11.825027 5.587926 11 6 0 1.462960 12.228917 4.281327 12 6 0 -0.109883 10.438921 5.113594 13 6 0 -0.053385 9.196319 4.181821 14 6 0 -1.352370 8.343989 4.379153 15 6 0 -1.368972 7.118750 3.455543 16 6 0 -1.474968 7.895318 5.809769 17 6 0 -2.183586 7.277630 8.053905 18 6 0 -0.863876 7.030631 7.772014 19 6 0 2.981153 4.682660 11.262832 20 6 0 0.123825 6.434239 8.682000 21 6 0 -0.110423 6.363707 10.063710 22 6 0 0.820137 5.787989 10.913046 23 6 0 2.016447 5.274521 10.390345 24 6 0 2.266065 5.346398 9.012742 25 6 0 1.325715 5.921519 8.172206 26 6 0 0.070947 9.646302 2.730034 27 6 0 1.187496 9.285903 1.973626 28 6 0 1.301717 9.710972 0.658688 29 6 0 0.337331 10.494435 0.043745 30 6 0 -0.781226 10.861124 0.785599 31 6 0 -0.893295 10.436209 2.099748 32 1 0 3.996161 11.881754 6.090252 33 1 0 0.807131 12.628784 3.520617 34 1 0 0.900370 7.982361 5.329518 35 1 0 -2.211012 8.978545 4.143416 36 1 0 -2.733782 7.069908 8.960449 37 1 0 -1.020510 6.777284 10.485576 38 1 0 0.631014 5.740876 11.980037 39 1 0 3.191120 4.949397 8.608503 40 1 0 1.514292 5.970377 7.105659 41 1 0 1.960590 8.673588 2.420557 42 1 0 0.460212 10.807776 -0.986853 43 1 0 -1.568149 11.472148 0.357353 44 1 0 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6.345599 9.526643 4.978047 5.926457 18 C 2.543279 6.358553 8.776420 4.073326 5.346277 19 C 8.189045 11.583242 12.244472 7.978237 9.177942 20 C 3.982950 7.642465 9.473313 4.750202 6.058735 21 C 4.699424 8.734041 10.830300 6.072822 7.052405 22 C 6.073968 9.959515 11.626010 6.959843 7.963171 23 C 6.764815 10.225824 11.206184 6.764763 8.010572 24 C 6.297195 9.316575 9.900834 5.608250 7.150731 25 C 4.981851 7.997123 8.964131 4.470322 6.127147 26 C 5.267682 2.375001 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650015 3.666272 28 C 7.595265 4.078340 1.344689 4.035676 4.684270 29 C 7.843590 3.617407 2.352822 4.949385 5.156977 30 C 6.931104 2.343744 3.610120 4.799675 4.716476 31 C 5.610745 1.354533 4.068748 3.687877 3.684014 32 H 8.004067 6.922248 6.827624 4.796025 3.125272 33 H 6.778773 3.415971 5.096019 4.317008 2.136106 34 H 4.101050 4.781560 5.739658 0.977851 3.246694 35 H 2.845502 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256435 10.606465 6.041846 6.850006 37 H 4.423625 8.745541 11.361457 6.575276 7.302132 38 H 6.770361 10.821808 12.674746 7.980888 8.810971 39 H 7.122468 9.755561 9.738067 5.796400 7.478930 40 H 4.926278 7.377199 7.954351 3.623192 5.631118 41 H 6.561191 4.513805 2.589674 2.250742 3.782264 42 H 8.877061 4.504802 2.597535 5.993738 6.126434 43 H 7.373268 2.555470 4.509985 5.769250 5.445812 44 H 4.151664 2.316261 6.157923 3.361806 2.072339 45 H 3.496620 3.845488 6.772845 2.721914 2.044254 46 H 4.208795 4.651898 5.471658 2.629844 5.188887 47 H 3.463763 4.389286 6.573073 3.945370 5.962498 48 H 4.611298 3.468073 4.882079 3.364858 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450129 6.443614 0.000000 9 N 9.191996 11.285809 7.632635 0.000000 10 C 1.321785 1.358185 5.746826 9.971525 0.000000 11 C 2.203600 1.322266 5.675265 11.354418 2.087132 12 C 2.434560 3.603242 3.376421 10.049543 3.473545 13 C 3.298534 4.421954 2.970838 10.012510 4.295787 14 C 4.611647 5.903358 2.477700 10.051607 5.733075 15 C 5.743409 6.944875 3.172308 10.365025 6.792025 16 C 4.715933 6.436308 1.304995 8.894184 5.989418 17 C 6.035494 8.042894 2.306719 7.760582 7.351295 18 C 5.249692 7.376250 1.378657 6.862565 6.556949 19 C 8.258429 10.409542 6.486788 1.163181 9.122576 20 C 5.640065 7.879841 2.462897 5.393198 6.865539 21 C 6.551566 8.803850 3.732640 4.832384 7.731837 22 C 7.276977 9.528776 4.877845 3.510262 8.350374 23 C 7.204023 9.418913 5.089920 2.592233 8.186526 24 C 6.382767 8.558270 4.252103 3.510965 7.368877 25 C 5.549551 7.751166 2.871183 4.833634 6.668381 26 C 4.025739 4.383104 4.427476 11.346585 4.661253 27 C 4.400383 4.501915 5.182646 11.510872 4.789635 28 C 5.486601 5.080460 6.532144 12.823989 5.637983 29 C 6.179178 5.532203 7.208578 13.916885 6.309570 30 C 5.919122 5.431477 6.690828 13.791374 6.212097 31 C 4.911344 4.876138 5.366192 12.572856 5.437265 32 H 2.101011 2.151116 6.367357 9.677925 1.081925 33 H 3.232455 2.149209 6.169134 12.297779 3.147015 34 H 3.259037 5.052412 1.909168 8.164062 4.405583 35 H 5.086672 6.132217 3.322114 10.948007 6.144752 36 H 6.905425 8.931118 3.350740 7.717312 8.204693 37 H 6.918002 9.122042 4.073491 5.635883 8.121032 38 H 8.106604 10.337666 5.835988 3.492965 9.147527 39 H 6.643711 8.709197 4.891974 3.494596 7.511400 40 H 5.140512 7.238553 2.525345 5.647574 6.237548 41 H 4.191266 4.574258 4.924601 10.701392 4.596526 42 H 7.127213 6.259261 8.281617 14.917962 7.135528 43 H 6.715941 6.098102 7.452818 14.705653 6.979595 44 H 3.262333 3.955779 4.086568 10.979608 4.118017 45 H 2.523954 4.187081 2.766764 9.224333 3.751691 46 H 5.647108 6.983158 2.990328 9.638424 6.682051 47 H 6.642247 7.932051 3.470387 10.546054 7.752099 48 H 6.087271 6.954637 4.179377 11.327151 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900471 3.918925 2.564087 1.534452 0.000000 16 C 5.454139 2.969517 2.522640 1.504326 2.481265 17 C 7.214215 4.789513 4.817900 3.915590 4.672663 18 C 6.679913 4.387725 4.270431 3.670836 4.346816 19 C 10.391936 8.972300 8.928732 8.920190 9.263471 20 C 7.398480 5.368949 5.283191 4.933639 5.478399 21 C 8.385236 6.411787 6.528672 6.146393 6.769189 22 C 9.267065 7.491979 7.595337 7.344705 7.885270 23 C 9.273084 7.683515 7.629579 7.543540 7.934338 24 C 8.390491 6.839756 6.598450 6.599150 6.872932 25 C 7.412223 5.641184 5.343164 5.237151 5.562519 26 C 3.318751 2.518393 1.525001 2.538000 2.998041 27 C 3.750026 3.587763 2.534549 3.622800 3.664445 28 C 4.414698 4.729558 3.809677 4.770187 4.655598 29 C 4.715142 5.089838 4.354474 5.125941 5.093828 30 C 4.373481 4.400057 3.851707 4.424455 4.634588 31 C 3.677638 3.114002 2.564722 3.127909 3.615243 32 H 3.132067 4.460407 5.220393 6.637050 7.642811 33 H 1.081057 2.859019 3.599930 4.874422 5.924536 34 H 4.410040 2.664943 1.923682 2.471600 3.067168 35 H 4.907342 2.736547 2.168929 1.093389 2.154307 36 H 8.131556 5.747468 5.877196 4.951753 5.671780 37 H 8.624421 6.564679 6.820879 6.312931 7.046942 38 H 10.102324 8.352759 8.556907 8.275472 8.863717 39 H 8.643055 7.296977 6.939645 7.074882 7.214813 40 H 6.866499 5.155012 4.627433 4.613634 4.791171 41 H 4.043570 3.828277 2.726058 3.862698 3.817683 42 H 5.547870 6.138120 5.438361 6.176546 6.057203 43 H 5.015764 5.080938 4.701113 5.099687 5.347011 44 H 2.718229 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732538 4.178644 46 H 6.089403 4.226983 2.788242 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882598 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740419 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028626 2.502869 3.717749 1.403200 22 C 5.979279 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206887 4.270345 1.429053 2.800965 24 C 5.545391 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486885 3.718497 1.402609 26 C 3.865302 6.247970 5.756491 10.291535 6.763583 27 C 4.872210 7.236515 6.551006 10.521236 7.366524 28 C 6.127007 8.529814 7.904013 11.855476 8.746311 29 C 6.579276 8.992526 8.553770 12.908697 9.547263 30 C 5.875335 8.224130 7.968029 12.731902 9.097778 31 C 4.534172 6.862467 6.616148 11.492466 7.770221 32 H 6.775219 7.952558 7.069772 8.922600 7.168512 33 H 5.731831 7.624299 7.225368 11.305271 8.091920 34 H 2.424963 4.174891 3.159769 7.100838 3.773439 35 H 2.119404 4.264480 4.333112 9.803025 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829048 2.741554 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187385 5.883512 4.634031 2.675948 3.408586 40 H 3.784230 4.035143 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270168 9.754737 6.898845 42 H 7.643389 10.059170 9.630045 13.925767 10.617331 43 H 6.521597 8.786903 8.671808 13.628014 9.876389 44 H 3.380708 5.140476 5.009548 9.886034 6.131315 45 H 2.556095 3.926740 3.539921 8.133372 4.485720 46 H 2.767021 4.796521 4.187921 8.574008 5.084246 47 H 2.690502 4.482199 4.395348 9.435557 5.581937 48 H 3.436352 5.706919 5.403329 10.241737 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036861 9.077971 9.032043 7.923392 6.713098 27 C 8.699040 9.606435 9.360529 8.138315 7.054118 28 C 10.082300 10.989704 10.719053 9.474687 8.415075 29 C 10.847263 11.854344 11.709785 10.519754 9.378718 30 C 10.332477 11.439679 11.458108 10.362628 9.132407 31 C 8.979022 10.110194 10.190368 9.147525 7.885504 32 H 7.943629 8.395264 8.128075 7.365124 6.854941 33 H 9.105227 10.071974 10.136113 9.237157 8.178851 34 H 5.104343 5.999791 5.847221 4.730704 3.536787 35 H 6.804391 8.074367 8.403292 7.546327 6.171304 36 H 2.932221 4.252799 5.275671 5.288828 4.291812 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248784 9.041554 8.664543 7.390563 6.407684 42 H 11.924358 12.920349 12.746741 11.536016 10.416956 43 H 11.065012 12.224411 12.325617 11.275716 10.012784 44 H 7.095790 8.254531 8.567902 7.791604 6.555218 45 H 5.426038 6.526872 6.826055 6.107608 4.917598 46 H 6.441028 7.428548 7.307737 6.150725 4.920188 47 H 6.779451 7.936120 8.091524 7.126709 5.814420 48 H 7.832110 8.935127 8.935179 7.822337 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629887 5.619044 6.440048 7.202218 7.211412 33 H 3.172095 3.703068 4.116902 4.106677 3.623233 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059574 4.106498 36 H 7.302217 8.312807 9.601027 10.033281 9.220301 37 H 8.340922 9.144493 10.515084 11.166592 10.527324 38 H 10.056271 10.630388 12.016008 12.851367 12.390593 39 H 8.145722 8.175658 9.457378 10.594652 10.579502 40 H 5.894215 6.118601 7.456586 8.468942 8.314563 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936605 4.994405 4.058953 45 H 3.462984 4.491011 5.717395 6.142306 5.437677 46 H 3.324189 3.653533 4.732296 5.436895 5.220208 47 H 4.007459 4.726539 5.637326 5.957370 5.402897 48 H 2.666447 3.192167 3.926552 4.232583 3.843514 31 32 33 34 35 31 C 0.000000 32 H 6.474605 0.000000 33 H 3.117322 4.163051 0.000000 34 H 4.435089 5.036657 4.986990 0.000000 35 H 2.835091 7.123749 4.777165 3.475618 0.000000 36 H 7.860572 8.756942 8.545814 5.217594 5.207685 37 H 9.150192 8.398897 9.278522 5.632666 6.818052 38 H 11.044898 9.150091 10.910365 7.023262 8.942719 39 H 9.442003 7.419383 9.515407 5.019775 8.084186 40 H 7.127360 6.491156 7.595195 2.753117 5.630439 41 H 3.369629 5.282286 4.264290 3.172368 4.523661 42 H 3.390745 7.983846 4.873778 6.933488 6.066398 43 H 2.136478 7.999716 4.121407 6.557028 4.578821 44 H 2.812321 5.156041 2.675532 3.644545 2.557505 45 H 4.109068 4.601949 3.786088 2.558156 3.022578 46 H 4.247110 7.425425 6.268204 2.646999 3.063004 47 H 4.426438 8.600800 6.839905 3.875613 2.512434 48 H 3.062676 7.887861 5.748540 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312346 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302769 4.960081 4.306718 0.000000 40 H 4.763963 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804968 10.087231 7.326287 5.427404 42 H 11.096039 12.249654 13.922747 11.569326 9.486847 43 H 9.734047 11.176876 13.144222 11.544626 9.236371 44 H 6.031439 7.107654 9.061855 8.306707 6.113758 45 H 4.832169 5.528365 7.345169 6.678934 4.606670 46 H 5.807451 6.876703 8.453538 6.377379 4.041528 47 H 5.372307 6.965121 8.864940 7.545339 5.158003 48 H 6.703056 8.112084 9.924218 8.087375 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994785 4.537605 0.000000 45 H 4.566656 7.201652 6.089244 1.771889 0.000000 46 H 3.494572 6.391088 6.054794 4.766831 4.410027 47 H 4.896183 6.870495 5.981924 4.905972 4.824392 48 H 3.557190 5.128731 4.539439 4.414295 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843495828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000026 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1356. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2422 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2439 612. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000066 0.000000570 0.000000348 2 9 0.000000393 0.000001015 0.000000650 3 9 -0.000000323 0.000000404 -0.000000099 4 8 -0.000000047 -0.000000110 -0.000000109 5 7 0.000000447 -0.000000310 0.000000488 6 7 0.000000664 -0.000000422 0.000000187 7 7 0.000001207 -0.000000514 0.000000602 8 7 -0.000000141 -0.000000087 -0.000000299 9 7 -0.000000474 -0.000001975 -0.000001137 10 6 0.000000870 -0.000000592 0.000000182 11 6 0.000000824 -0.000000141 0.000000549 12 6 0.000000487 0.000000208 0.000000308 13 6 0.000000011 0.000000374 0.000000147 14 6 -0.000000169 0.000000513 0.000000118 15 6 -0.000000569 0.000000859 -0.000000043 16 6 -0.000000126 0.000000522 0.000000172 17 6 -0.000000188 0.000000193 0.000000016 18 6 -0.000000139 0.000000067 -0.000000047 19 6 -0.000000358 -0.000001651 -0.000000927 20 6 -0.000000176 -0.000000520 -0.000000380 21 6 -0.000000096 -0.000000668 -0.000000282 22 6 -0.000000127 -0.000001097 -0.000000535 23 6 -0.000000286 -0.000001307 -0.000000700 24 6 -0.000000430 -0.000001081 -0.000000694 25 6 -0.000000402 -0.000000701 -0.000000587 26 6 -0.000000050 0.000000557 0.000000179 27 6 -0.000000137 0.000000356 0.000000046 28 6 -0.000000252 0.000000603 0.000000106 29 6 -0.000000019 0.000000922 0.000000315 30 6 0.000000112 0.000001072 0.000000568 31 6 0.000000039 0.000000904 0.000000472 32 1 0.000000873 -0.000001048 0.000000174 33 1 0.000000795 0.000000261 0.000000582 34 1 -0.000000129 -0.000000176 -0.000000063 35 1 -0.000000020 0.000000901 0.000000322 36 1 -0.000000030 0.000000159 0.000000051 37 1 0.000000074 -0.000000542 -0.000000150 38 1 -0.000000050 -0.000001201 -0.000000507 39 1 -0.000000575 -0.000001255 -0.000000920 40 1 -0.000000461 -0.000000567 -0.000000575 41 1 -0.000000295 0.000000111 -0.000000141 42 1 -0.000000086 0.000001074 0.000000374 43 1 0.000000219 0.000001363 0.000000700 44 1 0.000000572 0.000000465 0.000000574 45 1 0.000000472 0.000000025 0.000000325 46 1 -0.000000689 0.000000526 -0.000000254 47 1 -0.000000687 0.000000985 -0.000000075 48 1 -0.000000591 0.000000959 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001975 RMS 0.000000586 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 0.000000048 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= 5.91D-12 DEPred=-1.46D-11 R=-4.04D-01 Trust test=-4.04D-01 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00196 0.00256 0.00307 0.00397 0.00517 Eigenvalues --- 0.00798 0.00941 0.01206 0.01403 0.01621 Eigenvalues --- 0.01795 0.01902 0.02044 0.02067 0.02074 Eigenvalues --- 0.02129 0.02138 0.02173 0.02179 0.02183 Eigenvalues --- 0.02186 0.02202 0.02209 0.02215 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02402 Eigenvalues --- 0.02479 0.02489 0.03076 0.04587 0.04616 Eigenvalues --- 0.04853 0.05083 0.05408 0.05538 0.05583 Eigenvalues --- 0.05747 0.05981 0.06418 0.06658 0.07027 Eigenvalues --- 0.07446 0.08529 0.08545 0.09770 0.12608 Eigenvalues --- 0.14933 0.15495 0.15793 0.15903 0.15952 Eigenvalues --- 0.15996 0.15999 0.16000 0.16002 0.16012 Eigenvalues --- 0.16022 0.16069 0.16144 0.16901 0.18439 Eigenvalues --- 0.18813 0.19405 0.20624 0.22013 0.22062 Eigenvalues --- 0.22534 0.22906 0.23208 0.23357 0.23869 Eigenvalues --- 0.24151 0.24494 0.24720 0.24910 0.24976 Eigenvalues --- 0.25062 0.25223 0.25809 0.25905 0.26964 Eigenvalues --- 0.27483 0.29033 0.29283 0.29446 0.30924 Eigenvalues --- 0.32172 0.33551 0.34412 0.34480 0.34542 Eigenvalues --- 0.34618 0.34736 0.34814 0.34942 0.35327 Eigenvalues --- 0.35414 0.35458 0.35485 0.35493 0.35513 Eigenvalues --- 0.35681 0.35894 0.35971 0.36394 0.36832 Eigenvalues --- 0.39656 0.40154 0.40872 0.41751 0.42321 Eigenvalues --- 0.42861 0.44000 0.45368 0.45684 0.46594 Eigenvalues --- 0.46720 0.46816 0.47326 0.47564 0.47700 Eigenvalues --- 0.48005 0.48103 0.49145 0.51343 0.52107 Eigenvalues --- 0.52551 0.53722 0.54755 0.56266 0.59196 Eigenvalues --- 0.62735 0.67637 1.25856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.65942156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95999827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 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A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 -0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 -0.00000 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0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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=-1.298316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979009 6.698545 2 9 0 -1.994853 10.816561 2.790161 3 9 0 2.389846 9.347505 -0.042773 4 8 0 1.083859 8.428610 4.478997 5 7 0 1.111224 11.213432 5.091374 6 7 0 2.123736 10.940273 5.942255 7 7 0 2.684235 12.647487 4.567205 8 7 0 -0.489079 7.380169 6.492153 9 7 0 3.766023 4.200586 11.973164 10 6 0 3.039607 11.825009 5.587943 11 6 0 1.462991 12.228895 4.281316 12 6 0 -0.109882 10.438928 5.113590 13 6 0 -0.053388 9.196323 4.181821 14 6 0 -1.352374 8.343997 4.379156 15 6 0 -1.368981 7.118758 3.455546 16 6 0 -1.474970 7.895325 5.809772 17 6 0 -2.183591 7.277623 8.053904 18 6 0 -0.863879 7.030633 7.772015 19 6 0 2.981161 4.682673 11.262830 20 6 0 0.123824 6.434243 8.682001 21 6 0 -0.110442 6.363670 10.063706 22 6 0 0.820121 5.787954 10.913041 23 6 0 2.016452 5.274530 10.390343 24 6 0 2.266088 5.346448 9.012746 25 6 0 1.325735 5.921565 8.172211 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187488 9.285897 1.973622 28 6 0 1.301707 9.710963 0.658682 29 6 0 0.337321 10.494428 0.043740 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436210 2.099748 32 1 0 3.996164 11.881733 6.090282 33 1 0 0.807177 12.628757 3.520591 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978555 4.143421 36 1 0 -2.733789 7.069896 8.960445 37 1 0 -1.020546 6.777211 10.485570 38 1 0 0.630983 5.740809 11.980027 39 1 0 3.191158 4.949482 8.608510 40 1 0 1.514325 5.970454 7.105668 41 1 0 1.960580 8.673581 2.420552 42 1 0 0.460201 10.807766 -0.986859 43 1 0 -1.568153 11.472148 0.357352 44 1 0 -0.941383 11.088193 4.835021 45 1 0 -0.252767 10.114987 6.145849 46 1 0 -0.488808 6.497084 3.635191 47 1 0 -2.263940 6.518206 3.637248 48 1 0 -1.370873 7.426658 2.407122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926376 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795453 0.000000 5 N 5.446429 3.885975 5.610350 2.851490 0.000000 6 N 5.936385 5.187850 6.199055 3.087219 1.350480 7 N 7.632562 5.329544 5.677010 4.513082 2.192175 8 N 2.556075 5.270758 7.407016 2.761551 4.383727 9 N 9.349360 12.699857 13.144101 9.012920 10.177770 10 C 7.217037 5.847252 6.185886 4.073112 2.083092 11 C 6.596623 4.021806 5.278183 3.824263 1.345771 12 C 4.088696 3.015634 5.833346 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879175 2.439746 3.848406 15 C 3.715605 3.808963 5.597708 2.963037 5.059023 16 C 1.737351 4.233432 7.162256 2.933081 4.267825 17 C 1.714705 6.345605 9.526642 4.978049 5.926465 18 C 2.543279 6.358555 8.776419 4.073327 5.346277 19 C 8.189046 11.583239 12.244468 7.978233 9.177928 20 C 3.982950 7.642466 9.473312 4.750201 6.058730 21 C 4.699424 8.734054 10.830311 6.072834 7.052429 22 C 6.073968 9.959525 11.626018 6.959853 7.963188 23 C 6.764815 10.225823 11.206180 6.764760 8.010560 24 C 6.297196 9.316562 9.900819 5.608232 7.150691 25 C 4.981853 7.997109 8.964115 4.470303 6.127106 26 C 5.267685 2.375001 3.626988 2.359587 3.018943 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035677 4.684277 29 C 7.843591 3.617407 2.352822 4.949386 5.156985 30 C 6.931107 2.343744 3.610120 4.799675 4.716484 31 C 5.610749 1.354533 4.068748 3.687877 3.684021 32 H 8.004063 6.922260 6.827660 4.796022 3.125272 33 H 6.778799 3.415986 5.095980 4.316982 2.136106 34 H 4.101051 4.781559 5.739659 0.977851 3.246685 35 H 2.845503 2.292664 6.231233 3.357268 4.114677 36 H 2.448742 7.256441 10.606464 6.041848 6.850017 37 H 4.423624 8.745567 11.361478 6.575299 7.302181 38 H 6.770360 10.821826 12.674761 7.980904 8.811003 39 H 7.122470 9.755538 9.738040 5.796372 7.478867 40 H 4.926281 7.377174 7.954321 3.623153 5.631048 41 H 6.561191 4.513804 2.589675 2.250743 3.782267 42 H 8.877062 4.504802 2.597535 5.993739 6.126443 43 H 7.373271 2.555470 4.509985 5.769251 5.445821 44 H 4.151688 2.316255 6.157918 3.361807 2.072340 45 H 3.496628 3.845480 6.772849 2.721918 2.044253 46 H 4.208788 4.651895 5.471651 2.629844 5.188883 47 H 3.463751 4.389285 6.573068 3.945370 5.962497 48 H 4.611292 3.468070 4.882074 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450116 6.443600 0.000000 9 N 9.191972 11.285771 7.632635 0.000000 10 C 1.321785 1.358185 5.746810 9.971487 0.000000 11 C 2.203600 1.322266 5.675256 11.354393 2.087132 12 C 2.434560 3.603243 3.376423 10.049542 3.473545 13 C 3.298539 4.421949 2.970838 10.012508 4.295788 14 C 4.611645 5.903356 2.477700 10.051606 5.733072 15 C 5.743411 6.944868 3.172309 10.365028 6.792023 16 C 4.715925 6.436303 1.304995 8.894184 5.989410 17 C 6.035490 8.042900 2.306719 7.760583 7.351292 18 C 5.249680 7.376243 1.378657 6.862566 6.556936 19 C 8.258405 10.409507 6.486787 1.163181 9.122540 20 C 5.640050 7.879826 2.462897 5.393198 6.865519 21 C 6.551580 8.803868 3.732643 4.832384 7.731849 22 C 7.276985 9.528785 4.877848 3.510261 8.350379 23 C 7.204002 9.418884 5.089920 2.592233 8.186493 24 C 6.382716 8.558204 4.252100 3.510965 7.368810 25 C 5.549499 7.751104 2.871179 4.833634 6.668317 26 C 4.025755 4.383106 4.427475 11.346582 4.661266 27 C 4.400406 4.501913 5.182644 11.510867 4.789651 28 C 5.486627 5.080464 6.532143 12.823985 5.638006 29 C 6.179201 5.532215 7.208576 13.916881 6.309594 30 C 5.919140 5.431493 6.690827 13.791371 6.212119 31 C 4.911358 4.876150 5.366191 12.572853 5.437281 32 H 2.101011 2.151116 6.367337 9.677876 1.081925 33 H 3.232455 2.149209 6.169128 12.297757 3.147015 34 H 3.259032 5.052392 1.909166 8.164058 4.405570 35 H 5.086670 6.132221 3.322114 10.948006 6.144753 36 H 6.905421 8.931129 3.350740 7.717316 8.204693 37 H 6.918042 9.122093 4.073499 5.635882 8.121075 38 H 8.106629 10.337697 5.835992 3.492965 9.147552 39 H 6.643635 8.709099 4.891968 3.494597 7.511303 40 H 5.140429 7.238457 2.525337 5.647573 6.237451 41 H 4.191289 4.574246 4.924599 10.701387 4.596539 42 H 7.127238 6.259275 8.281616 14.917958 7.135555 43 H 6.715958 6.098122 7.452817 14.705650 6.979618 44 H 3.262330 3.955784 4.086577 10.979612 4.118018 45 H 2.523948 4.187082 2.766767 9.224338 3.751688 46 H 5.647111 6.983145 2.990330 9.638427 6.682046 47 H 6.642247 7.932046 3.470389 10.546056 7.752096 48 H 6.087278 6.954633 4.179378 11.327153 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214228 4.789527 4.817904 3.915590 4.672657 18 C 6.679912 4.387733 4.270433 3.670837 4.346814 19 C 10.391913 8.972300 8.928730 8.920190 9.263473 20 C 7.398473 5.368955 5.283191 4.933639 5.478399 21 C 8.385261 6.411815 6.528687 6.146397 6.769184 22 C 9.267081 7.492002 7.595349 7.344708 7.885267 23 C 9.273065 7.683516 7.629578 7.543540 7.934340 24 C 8.390440 6.839737 6.598435 6.599146 6.872938 25 C 7.412174 5.641163 5.343148 5.237147 5.562525 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750013 3.587764 2.534549 3.622799 3.664441 28 C 4.414688 4.729558 3.809677 4.770185 4.655593 29 C 4.715141 5.089838 4.354474 5.125940 5.093824 30 C 4.373487 4.400055 3.851707 4.424453 4.634584 31 C 3.677643 3.114000 2.564722 3.127909 3.615239 32 H 3.132067 4.460406 5.220395 6.637047 7.642811 33 H 1.081057 2.859021 3.599917 4.874420 5.924525 34 H 4.410022 2.664944 1.923682 2.471601 3.067171 35 H 4.907347 2.736546 2.168929 1.093389 2.154307 36 H 8.131574 5.747483 5.877201 4.951752 5.671772 37 H 8.624476 6.564727 6.820905 6.312940 7.046935 38 H 10.102359 8.352793 8.556925 8.275478 8.863711 39 H 8.642976 7.296941 6.939620 7.074875 7.214823 40 H 6.866418 5.154967 4.627401 4.613626 4.791184 41 H 4.043550 3.828279 2.726059 3.862696 3.817678 42 H 5.547870 6.138120 5.438361 6.176544 6.057198 43 H 5.015775 5.080936 4.701112 5.099686 5.347007 44 H 2.718235 1.091119 2.189607 2.812000 4.224004 45 H 3.299836 1.091289 2.177408 2.732535 4.178643 46 H 6.089389 4.226983 2.788240 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241325 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502870 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291532 6.763583 27 C 4.872209 7.236516 6.551006 10.521232 7.366523 28 C 6.127006 8.529815 7.904013 11.855472 8.746310 29 C 6.579275 8.992528 8.553770 12.908693 9.547263 30 C 5.875335 8.224133 7.968030 12.731899 9.097779 31 C 4.534173 6.862471 6.616150 11.492463 7.770221 32 H 6.775208 7.952548 7.069753 8.922553 7.168485 33 H 5.731835 7.624321 7.225374 11.305253 8.091918 34 H 2.424963 4.174893 3.159769 7.100835 3.773438 35 H 2.119404 4.264481 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607607 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187381 5.883516 4.634031 2.675949 3.408586 40 H 3.784226 4.035149 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270167 9.754733 6.898844 42 H 7.643388 10.059171 9.630046 13.925763 10.617330 43 H 6.521597 8.786906 8.671810 13.628011 9.876389 44 H 3.380719 5.140500 5.009564 9.886039 6.131327 45 H 2.556096 3.926753 3.539931 8.133377 4.485729 46 H 2.767020 4.796515 4.187919 8.574011 5.084246 47 H 2.690501 4.482189 4.395344 9.435559 5.581935 48 H 3.436352 5.706914 5.403328 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036874 9.077982 9.032041 7.923377 6.713083 27 C 8.699051 9.606445 9.360526 8.138299 7.054102 28 C 10.082311 10.989713 10.719050 9.474672 8.415059 29 C 10.847274 11.854353 11.709783 10.519739 9.378703 30 C 10.332489 11.439689 11.458106 10.362614 9.132392 31 C 8.979036 10.110204 10.190367 9.147511 7.885489 32 H 7.943635 8.395261 8.128033 7.365047 6.854869 33 H 9.105257 10.071995 10.136100 9.237111 8.178808 34 H 5.104354 5.999799 5.847218 4.730689 3.536768 35 H 6.804396 8.074371 8.403292 7.546322 6.171299 36 H 2.932216 4.252797 5.275675 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248795 9.041563 8.664539 7.390546 6.407667 42 H 11.924370 12.920358 12.746739 11.536001 10.416941 43 H 11.065025 12.224422 12.325615 11.275702 10.012771 44 H 7.095825 8.254560 8.567910 7.791591 6.555204 45 H 5.426070 6.526900 6.826062 6.107593 4.917580 46 H 6.441022 7.428544 7.307739 6.150733 4.920197 47 H 6.779439 7.936111 8.091526 7.126721 5.814433 48 H 7.832107 8.935125 8.935180 7.822342 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629903 5.619068 6.440079 7.202251 7.211438 33 H 3.172076 3.703035 4.116868 4.106655 3.623226 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302221 8.312808 9.601028 10.033283 9.220304 37 H 8.340947 9.144516 10.515107 11.166616 10.527348 38 H 10.056288 10.630404 12.016024 12.851384 12.390610 39 H 8.145697 8.175631 9.457351 10.594626 10.579477 40 H 5.894184 6.118569 7.456557 8.468914 8.314536 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324185 3.653526 4.732289 5.436889 5.220203 47 H 4.007456 4.726534 5.637321 5.957366 5.402893 48 H 2.666443 3.192162 3.926547 4.232578 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474623 0.000000 33 H 3.117319 4.163052 0.000000 34 H 4.435089 5.036645 4.986969 0.000000 35 H 2.835091 7.123749 4.777173 3.475618 0.000000 36 H 7.860576 8.756934 8.545841 5.217596 5.207686 37 H 9.150218 8.398933 9.278583 5.632686 6.818063 38 H 11.044915 9.150109 10.910405 7.023275 8.942726 39 H 9.441979 7.419274 9.515333 5.019750 8.084178 40 H 7.127333 6.491052 7.595120 2.753078 5.630430 41 H 3.369629 5.282307 4.264252 3.172369 4.523660 42 H 3.390745 7.983882 4.873756 6.933489 6.066398 43 H 2.136478 7.999743 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644548 2.557509 45 H 4.109063 4.601945 3.786094 2.558161 3.022571 46 H 4.247106 7.425422 6.268184 2.647002 3.063004 47 H 4.426435 8.600797 6.839899 3.875614 2.512435 48 H 3.062672 7.887867 5.748526 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312330 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302779 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208478 8.804990 10.087246 7.326258 5.427371 42 H 11.096040 12.249677 13.922763 11.569301 9.486820 43 H 9.734051 11.176901 13.144239 11.544602 9.236346 44 H 6.031464 7.107710 9.061896 8.306678 6.113722 45 H 4.832184 5.528418 7.345208 6.678905 4.606628 46 H 5.807443 6.876693 8.453530 6.377392 4.041546 47 H 5.372295 6.965100 8.864925 7.545359 5.158029 48 H 6.703049 8.112079 9.924214 8.087382 5.702739 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994778 4.537597 0.000000 45 H 4.566662 7.201652 6.089239 1.771889 0.000000 46 H 3.494565 6.391082 6.054789 4.766833 4.410028 47 H 4.896179 6.870490 5.981921 4.905976 4.824389 48 H 3.557186 5.128725 4.539434 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293910 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846052716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000024 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 709. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2274 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1616 1397. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000086 0.000000651 0.000000222 2 9 0.000000248 0.000001071 0.000000608 3 9 -0.000000371 0.000000431 -0.000000072 4 8 -0.000000140 0.000000044 -0.000000241 5 7 0.000000755 0.000000078 0.000000238 6 7 0.000000778 -0.000000662 0.000000396 7 7 0.000000703 -0.000000427 0.000000277 8 7 -0.000000263 0.000000180 -0.000000011 9 7 -0.000000421 -0.000001996 -0.000001094 10 6 0.000000770 -0.000000849 0.000000351 11 6 0.000000858 0.000000004 0.000000538 12 6 0.000000469 0.000000031 0.000000374 13 6 0.000000099 0.000000404 0.000000167 14 6 -0.000000161 0.000000590 0.000000179 15 6 -0.000000568 0.000000733 -0.000000060 16 6 -0.000000081 0.000000298 -0.000000012 17 6 0.000000054 0.000000275 -0.000000012 18 6 -0.000000148 -0.000000304 -0.000000064 19 6 -0.000000341 -0.000001705 -0.000000896 20 6 -0.000000214 -0.000000463 -0.000000317 21 6 -0.000000067 -0.000000679 -0.000000417 22 6 -0.000000081 -0.000001045 -0.000000536 23 6 -0.000000398 -0.000001231 -0.000000735 24 6 -0.000000491 -0.000001101 -0.000000807 25 6 -0.000000349 -0.000000732 -0.000000496 26 6 0.000000072 0.000000496 0.000000267 27 6 -0.000000152 0.000000383 0.000000017 28 6 -0.000000221 0.000000571 0.000000143 29 6 -0.000000055 0.000000931 0.000000339 30 6 0.000000127 0.000001086 0.000000480 31 6 0.000000159 0.000000925 0.000000424 32 1 0.000000965 -0.000001035 0.000000214 33 1 0.000000892 0.000000181 0.000000729 34 1 -0.000000218 -0.000000117 -0.000000077 35 1 -0.000000014 0.000000890 0.000000355 36 1 0.000000025 0.000000189 0.000000095 37 1 0.000000074 -0.000000492 -0.000000159 38 1 -0.000000020 -0.000001190 -0.000000507 39 1 -0.000000593 -0.000001284 -0.000000891 40 1 -0.000000499 -0.000000606 -0.000000551 41 1 -0.000000274 0.000000109 -0.000000138 42 1 -0.000000086 0.000001069 0.000000391 43 1 0.000000220 0.000001360 0.000000707 44 1 0.000000607 0.000000417 0.000000559 45 1 0.000000476 0.000000067 0.000000372 46 1 -0.000000717 0.000000531 -0.000000269 47 1 -0.000000716 0.000000957 -0.000000083 48 1 -0.000000602 0.000000961 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001996 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000047 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= -3.32D-11 DEPred=-1.30D-11 R= 2.56D+00 Trust test= 2.56D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00194 0.00266 0.00303 0.00398 0.00485 Eigenvalues --- 0.00802 0.00945 0.01235 0.01387 0.01623 Eigenvalues --- 0.01795 0.01906 0.02046 0.02067 0.02073 Eigenvalues --- 0.02129 0.02139 0.02172 0.02181 0.02182 Eigenvalues --- 0.02186 0.02202 0.02209 0.02215 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02402 Eigenvalues --- 0.02479 0.02488 0.03086 0.04600 0.04614 Eigenvalues --- 0.04890 0.05089 0.05401 0.05539 0.05583 Eigenvalues --- 0.05732 0.05995 0.06425 0.06662 0.07021 Eigenvalues --- 0.07443 0.08531 0.08537 0.09784 0.12600 Eigenvalues --- 0.14910 0.15499 0.15807 0.15910 0.15954 Eigenvalues --- 0.15996 0.15999 0.16000 0.16002 0.16012 Eigenvalues --- 0.16022 0.16074 0.16142 0.16894 0.18494 Eigenvalues --- 0.18859 0.19394 0.20673 0.22025 0.22088 Eigenvalues --- 0.22566 0.22906 0.23177 0.23340 0.23851 Eigenvalues --- 0.24127 0.24553 0.24720 0.24905 0.24974 Eigenvalues --- 0.25063 0.25194 0.25808 0.25904 0.26988 Eigenvalues --- 0.27461 0.28995 0.29289 0.29451 0.30920 Eigenvalues --- 0.32193 0.33549 0.34433 0.34484 0.34542 Eigenvalues --- 0.34639 0.34736 0.34816 0.34957 0.35328 Eigenvalues --- 0.35414 0.35459 0.35485 0.35494 0.35511 Eigenvalues --- 0.35684 0.35885 0.35970 0.36399 0.36837 Eigenvalues --- 0.39655 0.40180 0.40890 0.41753 0.42326 Eigenvalues --- 0.42869 0.44043 0.45366 0.45689 0.46588 Eigenvalues --- 0.46766 0.46816 0.47365 0.47564 0.47695 Eigenvalues --- 0.48006 0.48122 0.49161 0.51406 0.52174 Eigenvalues --- 0.52415 0.53702 0.54725 0.56199 0.59215 Eigenvalues --- 0.62684 0.67675 1.25857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.21615604D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94009297D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 -0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 -0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00001 0.00001 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 -0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92766 0.00000 0.00000 0.00001 0.00001 0.92767 D31 3.04235 0.00000 0.00000 0.00001 0.00001 3.04236 D32 -1.12671 0.00000 0.00000 0.00001 0.00001 -1.12670 D33 3.05632 0.00000 0.00000 0.00001 0.00001 3.05632 D34 -1.11218 -0.00000 0.00000 0.00001 0.00001 -1.11217 D35 1.00194 0.00000 0.00000 0.00001 0.00001 1.00195 D36 -1.13999 0.00000 0.00000 0.00001 0.00001 -1.13998 D37 0.97470 -0.00000 0.00000 0.00001 0.00001 0.97471 D38 3.08883 0.00000 0.00000 0.00001 0.00001 3.08884 D39 -1.05738 -0.00000 0.00000 0.00000 0.00000 -1.05738 D40 1.07234 0.00000 0.00000 0.00000 0.00000 1.07234 D41 3.13638 -0.00000 0.00000 0.00000 0.00000 3.13638 D42 3.11621 0.00000 0.00000 0.00000 0.00000 3.11621 D43 -1.03726 0.00000 0.00000 0.00000 0.00000 -1.03726 D44 1.02678 0.00000 0.00000 0.00000 0.00000 1.02678 D45 1.00880 -0.00000 0.00000 0.00000 0.00000 1.00881 D46 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D47 -1.08063 -0.00000 0.00000 0.00000 0.00000 -1.08062 D48 -0.01116 -0.00000 0.00000 -0.00000 -0.00000 -0.01117 D49 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D50 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 D51 -1.05718 0.00000 0.00000 -0.00000 -0.00000 -1.05718 D52 -2.10988 -0.00000 0.00000 -0.00000 -0.00000 -2.10988 D53 1.04491 -0.00000 0.00000 -0.00000 -0.00000 1.04491 D54 1.00813 -0.00000 0.00000 0.00000 0.00000 1.00813 D55 3.10308 -0.00000 0.00000 0.00000 0.00000 3.10308 D56 -1.09004 -0.00000 0.00000 0.00000 0.00000 -1.09004 D57 -1.13159 -0.00000 0.00000 0.00000 0.00000 -1.13159 D58 0.96336 0.00000 0.00000 0.00000 0.00000 0.96336 D59 3.05342 0.00000 0.00000 0.00000 0.00000 3.05342 D60 3.08706 -0.00000 0.00000 0.00000 0.00000 3.08707 D61 -1.10117 0.00000 0.00000 0.00000 0.00000 -1.10117 D62 0.98889 -0.00000 0.00000 0.00000 0.00000 0.98889 D63 2.36257 -0.00000 0.00000 -0.00001 -0.00001 2.36256 D64 -0.80744 -0.00000 0.00000 -0.00000 -0.00000 -0.80745 D65 -1.76949 -0.00000 0.00000 -0.00001 -0.00001 -1.76950 D66 1.34369 0.00000 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0.00000 0.00000 3.13985 D85 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 -0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D94 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D101 -3.12885 0.00000 0.00000 0.00000 0.00000 -3.12885 D102 0.01315 0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.056450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965425 7.979013 6.698545 2 9 0 -1.994853 10.816555 2.790159 3 9 0 2.389858 9.347519 -0.042766 4 8 0 1.083863 8.428607 4.478996 5 7 0 1.111216 11.213436 5.091373 6 7 0 2.123742 10.940275 5.942237 7 7 0 2.684205 12.647515 4.567205 8 7 0 -0.489077 7.380161 6.492151 9 7 0 3.766013 4.200571 11.973166 10 6 0 3.039600 11.825026 5.587926 11 6 0 1.462962 12.228915 4.281325 12 6 0 -0.109882 10.438921 5.113594 13 6 0 -0.053385 9.196319 4.181821 14 6 0 -1.352370 8.343990 4.379153 15 6 0 -1.368973 7.118751 3.455543 16 6 0 -1.474968 7.895319 5.809769 17 6 0 -2.183587 7.277629 8.053905 18 6 0 -0.863877 7.030632 7.772014 19 6 0 2.981154 4.682661 11.262832 20 6 0 0.123825 6.434239 8.682001 21 6 0 -0.110425 6.363703 10.063710 22 6 0 0.820135 5.787985 10.913046 23 6 0 2.016447 5.274521 10.390345 24 6 0 2.266068 5.346403 9.012743 25 6 0 1.325717 5.921524 8.172207 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187495 9.285902 1.973625 28 6 0 1.301716 9.710971 0.658687 29 6 0 0.337330 10.494435 0.043744 30 6 0 -0.781227 10.861123 0.785599 31 6 0 -0.893295 10.436209 2.099748 32 1 0 3.996162 11.881752 6.090254 33 1 0 0.807134 12.628782 3.520615 34 1 0 0.900370 7.982361 5.329519 35 1 0 -2.211012 8.978546 4.143417 36 1 0 -2.733783 7.069907 8.960449 37 1 0 -1.020514 6.777276 10.485576 38 1 0 0.631010 5.740868 11.980036 39 1 0 3.191124 4.949406 8.608504 40 1 0 1.514295 5.970385 7.105660 41 1 0 1.960589 8.673588 2.420556 42 1 0 0.460211 10.807775 -0.986854 43 1 0 -1.568149 11.472147 0.357353 44 1 0 -0.941389 11.088181 4.835030 45 1 0 -0.252761 10.114977 6.145853 46 1 0 -0.488799 6.497079 3.635189 47 1 0 -2.263932 6.518197 3.637243 48 1 0 -1.370863 7.426651 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926371 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639532 4.246523 4.795452 0.000000 5 N 5.446421 3.885970 5.610343 2.851496 0.000000 6 N 5.936387 5.187844 6.199028 3.087215 1.350480 7 N 7.632551 5.329530 5.677010 4.513099 2.192174 8 N 2.556075 5.270759 7.407017 2.761552 4.383733 9 N 9.349359 12.699859 13.144105 9.012924 10.177785 10 C 7.217036 5.847241 6.185863 4.073118 2.083091 11 C 6.596607 4.021793 5.278195 3.824282 1.345771 12 C 4.088684 3.015637 5.833345 2.422624 1.446184 13 C 4.036794 2.886379 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879177 2.439746 3.848407 15 C 3.715612 3.808965 5.597713 2.963036 5.059024 16 C 1.737351 4.233432 7.162258 2.933082 4.267827 17 C 1.714705 6.345600 9.526643 4.978047 5.926458 18 C 2.543279 6.358553 8.776420 4.073327 5.346278 19 C 8.189045 11.583241 12.244472 7.978236 9.177941 20 C 3.982950 7.642465 9.473313 4.750202 6.058735 21 C 4.699424 8.734042 10.830302 6.072823 7.052408 22 C 6.073968 9.959516 11.626011 6.959844 7.963174 23 C 6.764815 10.225824 11.206183 6.764762 8.010572 24 C 6.297195 9.316573 9.900833 5.608248 7.150727 25 C 4.981851 7.997121 8.964129 4.470320 6.127143 26 C 5.267683 2.375001 3.626988 2.359587 3.018939 27 C 6.424918 3.624495 2.348469 2.650015 3.666272 28 C 7.595265 4.078340 1.344689 4.035676 4.684270 29 C 7.843590 3.617407 2.352822 4.949385 5.156977 30 C 6.931104 2.343744 3.610120 4.799675 4.716476 31 C 5.610745 1.354533 4.068748 3.687877 3.684015 32 H 8.004067 6.922249 6.827626 4.796025 3.125272 33 H 6.778775 3.415972 5.096016 4.317006 2.136106 34 H 4.101050 4.781559 5.739658 0.977851 3.246693 35 H 2.845502 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256436 10.606465 6.041846 6.850008 37 H 4.423624 8.745544 11.361460 6.575279 7.302138 38 H 6.770361 10.821810 12.674748 7.980890 8.810975 39 H 7.122468 9.755558 9.738064 5.796397 7.478924 40 H 4.926279 7.377196 7.954348 3.623188 5.631111 41 H 6.561191 4.513805 2.589674 2.250742 3.782264 42 H 8.877061 4.504802 2.597535 5.993738 6.126435 43 H 7.373268 2.555470 4.509985 5.769250 5.445812 44 H 4.151666 2.316260 6.157922 3.361806 2.072340 45 H 3.496621 3.845487 6.772845 2.721915 2.044254 46 H 4.208795 4.651897 5.471658 2.629844 5.188887 47 H 3.463762 4.389286 6.573073 3.945370 5.962498 48 H 4.611298 3.468073 4.882079 3.364858 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450128 6.443613 0.000000 9 N 9.191994 11.285807 7.632635 0.000000 10 C 1.321785 1.358185 5.746825 9.971523 0.000000 11 C 2.203600 1.322266 5.675264 11.354416 2.087132 12 C 2.434560 3.603242 3.376421 10.049543 3.473545 13 C 3.298535 4.421954 2.970838 10.012510 4.295787 14 C 4.611647 5.903358 2.477700 10.051607 5.733075 15 C 5.743409 6.944874 3.172308 10.365025 6.792024 16 C 4.715932 6.436307 1.304995 8.894184 5.989418 17 C 6.035495 8.042895 2.306719 7.760582 7.351295 18 C 5.249691 7.376250 1.378657 6.862565 6.556949 19 C 8.258427 10.409539 6.486788 1.163181 9.122574 20 C 5.640065 7.879841 2.462897 5.393198 6.865538 21 C 6.551569 8.803853 3.732640 4.832384 7.731839 22 C 7.276979 9.528778 4.877846 3.510262 8.350377 23 C 7.204022 9.418912 5.089920 2.592233 8.186524 24 C 6.382763 8.558264 4.252103 3.510965 7.368871 25 C 5.549546 7.751160 2.871183 4.833634 6.668375 26 C 4.025740 4.383104 4.427476 11.346585 4.661254 27 C 4.400385 4.501915 5.182646 11.510871 4.789636 28 C 5.486603 5.080460 6.532144 12.823989 5.637984 29 C 6.179179 5.532203 7.208578 13.916885 6.309571 30 C 5.919123 5.431478 6.690828 13.791374 6.212098 31 C 4.911345 4.876138 5.366192 12.572856 5.437266 32 H 2.101011 2.151116 6.367356 9.677922 1.081925 33 H 3.232455 2.149209 6.169133 12.297777 3.147015 34 H 3.259036 5.052411 1.909167 8.164062 4.405582 35 H 5.086672 6.132217 3.322114 10.948007 6.144752 36 H 6.905425 8.931120 3.350740 7.717312 8.204694 37 H 6.918008 9.122048 4.073492 5.635883 8.121039 38 H 8.106608 10.337671 5.835988 3.492965 9.147532 39 H 6.643703 8.709187 4.891973 3.494596 7.511391 40 H 5.140504 7.238543 2.525344 5.647574 6.237538 41 H 4.191268 4.574256 4.924601 10.701392 4.596527 42 H 7.127215 6.259262 8.281617 14.917961 7.135529 43 H 6.715942 6.098103 7.452818 14.705653 6.979597 44 H 3.262333 3.955779 4.086569 10.979608 4.118017 45 H 2.523954 4.187081 2.766765 9.224333 3.751691 46 H 5.647108 6.983157 2.990328 9.638425 6.682051 47 H 6.642247 7.932050 3.470387 10.546054 7.752099 48 H 6.087271 6.954636 4.179377 11.327151 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900471 3.918925 2.564087 1.534452 0.000000 16 C 5.454139 2.969517 2.522640 1.504326 2.481265 17 C 7.214216 4.789514 4.817900 3.915590 4.672662 18 C 6.679913 4.387726 4.270431 3.670836 4.346816 19 C 10.391934 8.972300 8.928732 8.920190 9.263471 20 C 7.398480 5.368950 5.283191 4.933639 5.478399 21 C 8.385239 6.411790 6.528674 6.146393 6.769188 22 C 9.267067 7.491981 7.595339 7.344705 7.885270 23 C 9.273083 7.683515 7.629579 7.543540 7.934338 24 C 8.390486 6.839754 6.598448 6.599149 6.872932 25 C 7.412218 5.641182 5.343162 5.237151 5.562519 26 C 3.318750 2.518393 1.525001 2.538000 2.998041 27 C 3.750025 3.587763 2.534549 3.622800 3.664445 28 C 4.414697 4.729558 3.809677 4.770187 4.655598 29 C 4.715142 5.089838 4.354474 5.125941 5.093828 30 C 4.373481 4.400056 3.851707 4.424454 4.634587 31 C 3.677638 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220393 6.637050 7.642811 33 H 1.081057 2.859019 3.599929 4.874422 5.924535 34 H 4.410039 2.664943 1.923682 2.471600 3.067168 35 H 4.907342 2.736546 2.168929 1.093389 2.154307 36 H 8.131558 5.747469 5.877197 4.951753 5.671779 37 H 8.624427 6.564684 6.820882 6.312932 7.046941 38 H 10.102329 8.352763 8.556909 8.275473 8.863716 39 H 8.643047 7.296973 6.939642 7.074881 7.214814 40 H 6.866491 5.155007 4.627430 4.613633 4.791172 41 H 4.043568 3.828277 2.726058 3.862698 3.817682 42 H 5.547870 6.138120 5.438361 6.176546 6.057202 43 H 5.015764 5.080938 4.701113 5.099687 5.347010 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089402 4.226983 2.788242 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740419 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486885 3.718497 1.402609 26 C 3.865302 6.247970 5.756491 10.291535 6.763583 27 C 4.872210 7.236516 6.551006 10.521236 7.366524 28 C 6.127007 8.529815 7.904013 11.855476 8.746311 29 C 6.579276 8.992526 8.553770 12.908697 9.547263 30 C 5.875335 8.224130 7.968029 12.731901 9.097778 31 C 4.534172 6.862467 6.616148 11.492466 7.770221 32 H 6.775219 7.952558 7.069771 8.922597 7.168511 33 H 5.731831 7.624301 7.225369 11.305270 8.091920 34 H 2.424963 4.174891 3.159769 7.100838 3.773439 35 H 2.119404 4.264480 4.333112 9.803025 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829049 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187385 5.883512 4.634031 2.675948 3.408586 40 H 3.784230 4.035144 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270168 9.754737 6.898845 42 H 7.643389 10.059170 9.630046 13.925767 10.617331 43 H 6.521597 8.786903 8.671808 13.628014 9.876389 44 H 3.380709 5.140478 5.009550 9.886034 6.131316 45 H 2.556096 3.926741 3.539922 8.133372 4.485721 46 H 2.767021 4.796521 4.187921 8.574008 5.084246 47 H 2.690502 4.482198 4.395347 9.435557 5.581936 48 H 3.436352 5.706919 5.403329 10.241737 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077972 9.032043 7.923390 6.713097 27 C 8.699041 9.606436 9.360529 8.138313 7.054116 28 C 10.082301 10.989705 10.719052 9.474686 8.415073 29 C 10.847264 11.854345 11.709785 10.519752 9.378716 30 C 10.332478 11.439680 11.458108 10.362626 9.132405 31 C 8.979024 10.110195 10.190368 9.147523 7.885502 32 H 7.943632 8.395266 8.128072 7.365117 6.854934 33 H 9.105231 10.071977 10.136112 9.237153 8.178847 34 H 5.104344 5.999792 5.847220 4.730702 3.536785 35 H 6.804391 8.074367 8.403292 7.546326 6.171303 36 H 2.932221 4.252798 5.275671 5.288829 4.291812 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041555 8.664543 7.390561 6.407683 42 H 11.924360 12.920350 12.746741 11.536014 10.416954 43 H 11.065014 12.224412 12.325617 11.275714 10.012783 44 H 7.095794 8.254534 8.567903 7.791603 6.555217 45 H 5.426041 6.526875 6.826055 6.107606 4.917596 46 H 6.441027 7.428548 7.307738 6.150725 4.920189 47 H 6.779450 7.936119 8.091524 7.126710 5.814422 48 H 7.832110 8.935127 8.935179 7.822337 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629888 5.619046 6.440050 7.202220 7.211413 33 H 3.172093 3.703065 4.116899 4.106675 3.623232 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033282 9.220302 37 H 8.340925 9.144496 10.515087 11.166595 10.527327 38 H 10.056273 10.630390 12.016010 12.851369 12.390595 39 H 8.145720 8.175655 9.457375 10.594649 10.579499 40 H 5.894211 6.118597 7.456583 8.468939 8.314560 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936605 4.994404 4.058952 45 H 3.462984 4.491012 5.717395 6.142306 5.437677 46 H 3.324189 3.653532 4.732295 5.436895 5.220207 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926552 4.232583 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474606 0.000000 33 H 3.117322 4.163051 0.000000 34 H 4.435089 5.036656 4.986988 0.000000 35 H 2.835091 7.123749 4.777166 3.475618 0.000000 36 H 7.860572 8.756942 8.545816 5.217595 5.207685 37 H 9.150195 8.398903 9.278529 5.632668 6.818053 38 H 11.044900 9.150095 10.910370 7.023263 8.942720 39 H 9.442001 7.419373 9.515400 5.019773 8.084185 40 H 7.127357 6.491146 7.595187 2.753113 5.630438 41 H 3.369629 5.282287 4.264287 3.172368 4.523661 42 H 3.390745 7.983848 4.873776 6.933488 6.066398 43 H 2.136478 7.999718 4.121407 6.557028 4.578821 44 H 2.812320 5.156041 2.675532 3.644545 2.557505 45 H 4.109067 4.601949 3.786088 2.558156 3.022577 46 H 4.247110 7.425425 6.268202 2.646999 3.063004 47 H 4.426437 8.600800 6.839904 3.875613 2.512435 48 H 3.062676 7.887862 5.748539 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312344 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302770 4.960081 4.306718 0.000000 40 H 4.763965 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804971 10.087233 7.326284 5.427401 42 H 11.096039 12.249657 13.922749 11.569324 9.486844 43 H 9.734047 11.176879 13.144224 11.544623 9.236368 44 H 6.031441 7.107660 9.061860 8.306704 6.113753 45 H 4.832171 5.528371 7.345174 6.678931 4.606665 46 H 5.807450 6.876702 8.453537 6.377380 4.041530 47 H 5.372305 6.965118 8.864938 7.545341 5.158005 48 H 6.703055 8.112083 9.924218 8.087375 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994784 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494571 6.391088 6.054793 4.766831 4.410027 47 H 4.896183 6.870494 5.981924 4.905972 4.824392 48 H 3.557190 5.128730 4.539438 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843709175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2781. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2459 1406. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000047 0.000000586 0.000000322 2 9 0.000000374 0.000001026 0.000000642 3 9 -0.000000328 0.000000406 -0.000000094 4 8 -0.000000070 -0.000000093 -0.000000086 5 7 0.000000505 -0.000000296 0.000000494 6 7 0.000000620 -0.000000418 0.000000140 7 7 0.000001210 -0.000000466 0.000000575 8 7 -0.000000155 -0.000000067 -0.000000256 9 7 -0.000000460 -0.000001981 -0.000001125 10 6 0.000000874 -0.000000629 0.000000223 11 6 0.000000783 -0.000000178 0.000000558 12 6 0.000000494 0.000000230 0.000000331 13 6 0.000000003 0.000000357 0.000000141 14 6 -0.000000169 0.000000550 0.000000118 15 6 -0.000000570 0.000000840 -0.000000048 16 6 -0.000000123 0.000000486 0.000000160 17 6 -0.000000156 0.000000184 0.000000033 18 6 -0.000000132 0.000000048 -0.000000089 19 6 -0.000000369 -0.000001652 -0.000000932 20 6 -0.000000182 -0.000000516 -0.000000373 21 6 -0.000000092 -0.000000670 -0.000000285 22 6 -0.000000141 -0.000001084 -0.000000524 23 6 -0.000000280 -0.000001307 -0.000000704 24 6 -0.000000426 -0.000001088 -0.000000709 25 6 -0.000000406 -0.000000700 -0.000000585 26 6 -0.000000038 0.000000553 0.000000183 27 6 -0.000000159 0.000000365 0.000000059 28 6 -0.000000233 0.000000595 0.000000103 29 6 -0.000000031 0.000000924 0.000000319 30 6 0.000000104 0.000001077 0.000000565 31 6 0.000000076 0.000000891 0.000000472 32 1 0.000000885 -0.000001043 0.000000176 33 1 0.000000804 0.000000257 0.000000590 34 1 -0.000000120 -0.000000162 -0.000000100 35 1 -0.000000021 0.000000889 0.000000329 36 1 -0.000000029 0.000000166 0.000000054 37 1 0.000000076 -0.000000539 -0.000000153 38 1 -0.000000047 -0.000001200 -0.000000507 39 1 -0.000000576 -0.000001257 -0.000000919 40 1 -0.000000464 -0.000000569 -0.000000568 41 1 -0.000000289 0.000000108 -0.000000142 42 1 -0.000000086 0.000001075 0.000000372 43 1 0.000000221 0.000001363 0.000000699 44 1 0.000000578 0.000000453 0.000000579 45 1 0.000000473 0.000000023 0.000000316 46 1 -0.000000694 0.000000524 -0.000000256 47 1 -0.000000690 0.000000983 -0.000000074 48 1 -0.000000592 0.000000958 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001981 RMS 0.000000585 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 0.000000040 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 38 DE= 4.73D-11 DEPred=-1.06D-11 R=-4.48D+00 Trust test=-4.48D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00196 0.00256 0.00306 0.00398 0.00510 Eigenvalues --- 0.00798 0.00941 0.01210 0.01403 0.01621 Eigenvalues --- 0.01795 0.01905 0.02044 0.02067 0.02074 Eigenvalues --- 0.02129 0.02139 0.02172 0.02179 0.02183 Eigenvalues --- 0.02186 0.02202 0.02209 0.02215 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02294 0.02401 Eigenvalues --- 0.02479 0.02489 0.03079 0.04591 0.04616 Eigenvalues --- 0.04860 0.05086 0.05411 0.05538 0.05582 Eigenvalues --- 0.05750 0.05985 0.06420 0.06666 0.07028 Eigenvalues --- 0.07445 0.08532 0.08547 0.09777 0.12601 Eigenvalues --- 0.14930 0.15496 0.15799 0.15896 0.15951 Eigenvalues --- 0.15996 0.15999 0.16000 0.16002 0.16012 Eigenvalues --- 0.16022 0.16074 0.16146 0.16904 0.18441 Eigenvalues --- 0.18810 0.19376 0.20621 0.22013 0.22065 Eigenvalues --- 0.22512 0.22907 0.23163 0.23354 0.23859 Eigenvalues --- 0.24132 0.24523 0.24723 0.24901 0.24973 Eigenvalues --- 0.25064 0.25191 0.25809 0.25903 0.26934 Eigenvalues --- 0.27444 0.29048 0.29288 0.29449 0.30946 Eigenvalues --- 0.32200 0.33554 0.34416 0.34484 0.34540 Eigenvalues --- 0.34615 0.34732 0.34814 0.34985 0.35327 Eigenvalues --- 0.35414 0.35459 0.35483 0.35493 0.35514 Eigenvalues --- 0.35683 0.35903 0.35971 0.36393 0.36826 Eigenvalues --- 0.39653 0.40176 0.40861 0.41753 0.42323 Eigenvalues --- 0.42864 0.44000 0.45369 0.45696 0.46594 Eigenvalues --- 0.46735 0.46816 0.47332 0.47571 0.47691 Eigenvalues --- 0.48004 0.48162 0.49193 0.51345 0.52105 Eigenvalues --- 0.52429 0.53693 0.54659 0.56181 0.59200 Eigenvalues --- 0.62766 0.67612 1.25844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.52294538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95693095D-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 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 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0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.147391D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979009 6.698545 2 9 0 -1.994853 10.816561 2.790161 3 9 0 2.389847 9.347506 -0.042772 4 8 0 1.083859 8.428609 4.478996 5 7 0 1.111224 11.213432 5.091374 6 7 0 2.123737 10.940272 5.942254 7 7 0 2.684233 12.647488 4.567205 8 7 0 -0.489079 7.380168 6.492153 9 7 0 3.766022 4.200586 11.973164 10 6 0 3.039607 11.825009 5.587942 11 6 0 1.462989 12.228896 4.281317 12 6 0 -0.109882 10.438927 5.113591 13 6 0 -0.053388 9.196323 4.181821 14 6 0 -1.352374 8.343996 4.379156 15 6 0 -1.368981 7.118757 3.455546 16 6 0 -1.474970 7.895325 5.809772 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863879 7.030633 7.772015 19 6 0 2.981161 4.682673 11.262831 20 6 0 0.123824 6.434242 8.682001 21 6 0 -0.110441 6.363672 10.063706 22 6 0 0.820121 5.787956 10.913041 23 6 0 2.016452 5.274530 10.390344 24 6 0 2.266087 5.346446 9.012746 25 6 0 1.325734 5.921563 8.172211 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187488 9.285897 1.973622 28 6 0 1.301707 9.710964 0.658683 29 6 0 0.337322 10.494429 0.043741 30 6 0 -0.781231 10.861122 0.785598 31 6 0 -0.893298 10.436210 2.099748 32 1 0 3.996164 11.881733 6.090280 33 1 0 0.807174 12.628759 3.520593 34 1 0 0.900367 7.982365 5.329520 35 1 0 -2.211016 8.978554 4.143421 36 1 0 -2.733789 7.069896 8.960445 37 1 0 -1.020544 6.777215 10.485570 38 1 0 0.630985 5.740813 11.980027 39 1 0 3.191157 4.949478 8.608510 40 1 0 1.514324 5.970450 7.105668 41 1 0 1.960581 8.673581 2.420553 42 1 0 0.460202 10.807767 -0.986858 43 1 0 -1.568153 11.472148 0.357352 44 1 0 -0.941383 11.088192 4.835022 45 1 0 -0.252767 10.114986 6.145850 46 1 0 -0.488808 6.497084 3.635190 47 1 0 -2.263940 6.518205 3.637247 48 1 0 -1.370873 7.426658 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926376 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795453 0.000000 5 N 5.446429 3.885975 5.610349 2.851490 0.000000 6 N 5.936385 5.187849 6.199053 3.087219 1.350480 7 N 7.632562 5.329544 5.677010 4.513083 2.192174 8 N 2.556075 5.270758 7.407016 2.761551 4.383727 9 N 9.349360 12.699857 13.144100 9.012920 10.177770 10 C 7.217037 5.847251 6.185884 4.073113 2.083092 11 C 6.596623 4.021805 5.278183 3.824265 1.345771 12 C 4.088696 3.015635 5.833346 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879175 2.439746 3.848407 15 C 3.715605 3.808963 5.597708 2.963037 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267825 17 C 1.714705 6.345604 9.526642 4.978048 5.926465 18 C 2.543279 6.358555 8.776419 4.073327 5.346276 19 C 8.189046 11.583239 12.244467 7.978233 9.177928 20 C 3.982950 7.642466 9.473312 4.750201 6.058730 21 C 4.699424 8.734054 10.830310 6.072833 7.052427 22 C 6.073968 9.959525 11.626018 6.959852 7.963186 23 C 6.764815 10.225823 11.206180 6.764759 8.010560 24 C 6.297196 9.316562 9.900819 5.608233 7.150692 25 C 4.981853 7.997110 8.964116 4.470304 6.127108 26 C 5.267685 2.375001 3.626988 2.359587 3.018943 27 C 6.424919 3.624495 2.348469 2.650015 3.666277 28 C 7.595265 4.078340 1.344689 4.035677 4.684277 29 C 7.843591 3.617407 2.352822 4.949386 5.156985 30 C 6.931107 2.343744 3.610120 4.799675 4.716484 31 C 5.610749 1.354533 4.068748 3.687877 3.684021 32 H 8.004064 6.922259 6.827657 4.796022 3.125272 33 H 6.778798 3.415985 5.095983 4.316984 2.136106 34 H 4.101051 4.781559 5.739659 0.977851 3.246686 35 H 2.845503 2.292664 6.231234 3.357268 4.114677 36 H 2.448742 7.256441 10.606464 6.041848 6.850017 37 H 4.423624 8.745566 11.361477 6.575298 7.302178 38 H 6.770360 10.821825 12.674760 7.980903 8.811001 39 H 7.122470 9.755539 9.738041 5.796373 7.478870 40 H 4.926281 7.377175 7.954323 3.623155 5.631051 41 H 6.561191 4.513804 2.589675 2.250743 3.782266 42 H 8.877062 4.504802 2.597535 5.993739 6.126443 43 H 7.373272 2.555470 4.509985 5.769251 5.445820 44 H 4.151687 2.316256 6.157918 3.361807 2.072340 45 H 3.496628 3.845480 6.772848 2.721918 2.044253 46 H 4.208788 4.651895 5.471651 2.629844 5.188884 47 H 3.463752 4.389285 6.573068 3.945370 5.962497 48 H 4.611292 3.468070 4.882074 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450116 6.443601 0.000000 9 N 9.191972 11.285772 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971488 0.000000 11 C 2.203600 1.322266 5.675256 11.354393 2.087132 12 C 2.434560 3.603242 3.376422 10.049541 3.473545 13 C 3.298539 4.421949 2.970838 10.012508 4.295788 14 C 4.611646 5.903356 2.477700 10.051606 5.733073 15 C 5.743411 6.944869 3.172309 10.365028 6.792023 16 C 4.715925 6.436304 1.304995 8.894184 5.989411 17 C 6.035490 8.042900 2.306719 7.760583 7.351292 18 C 5.249681 7.376243 1.378657 6.862566 6.556937 19 C 8.258405 10.409507 6.486787 1.163181 9.122540 20 C 5.640050 7.879826 2.462897 5.393198 6.865520 21 C 6.551579 8.803867 3.732643 4.832384 7.731848 22 C 7.276984 9.528784 4.877848 3.510261 8.350378 23 C 7.204002 9.418885 5.089920 2.592233 8.186494 24 C 6.382717 8.558206 4.252100 3.510965 7.368813 25 C 5.549501 7.751107 2.871179 4.833634 6.668319 26 C 4.025754 4.383105 4.427475 11.346582 4.661265 27 C 4.400404 4.501912 5.182644 11.510867 4.789650 28 C 5.486625 5.080463 6.532143 12.823985 5.638003 29 C 6.179200 5.532213 7.208576 13.916881 6.309592 30 C 5.919139 5.431492 6.690827 13.791371 6.212117 31 C 4.911358 4.876149 5.366191 12.572853 5.437280 32 H 2.101011 2.151116 6.367338 9.677877 1.081925 33 H 3.232455 2.149209 6.169128 12.297757 3.147015 34 H 3.259032 5.052393 1.909166 8.164058 4.405570 35 H 5.086670 6.132221 3.322114 10.948006 6.144753 36 H 6.905422 8.931129 3.350740 7.717316 8.204693 37 H 6.918040 9.122090 4.073498 5.635882 8.121073 38 H 8.106627 10.337694 5.835992 3.492965 9.147550 39 H 6.643638 8.709103 4.891969 3.494597 7.511307 40 H 5.140433 7.238461 2.525337 5.647573 6.237455 41 H 4.191287 4.574246 4.924599 10.701387 4.596537 42 H 7.127236 6.259274 8.281616 14.917957 7.135553 43 H 6.715957 6.098121 7.452817 14.705650 6.979616 44 H 3.262331 3.955783 4.086576 10.979611 4.118018 45 H 2.523949 4.187082 2.766767 9.224337 3.751689 46 H 5.647111 6.983145 2.990330 9.638428 6.682046 47 H 6.642247 7.932046 3.470389 10.546057 7.752096 48 H 6.087277 6.954633 4.179378 11.327153 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798781 2.543997 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214227 4.789526 4.817904 3.915590 4.672657 18 C 6.679912 4.387733 4.270433 3.670837 4.346815 19 C 10.391913 8.972299 8.928730 8.920190 9.263473 20 C 7.398473 5.368954 5.283191 4.933639 5.478399 21 C 8.385259 6.411813 6.528686 6.146397 6.769185 22 C 9.267079 7.492000 7.595348 7.344708 7.885267 23 C 9.273065 7.683516 7.629577 7.543540 7.934340 24 C 8.390442 6.839737 6.598436 6.599146 6.872938 25 C 7.412176 5.641163 5.343149 5.237147 5.562526 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750013 3.587764 2.534549 3.622799 3.664441 28 C 4.414688 4.729558 3.809677 4.770185 4.655594 29 C 4.715141 5.089838 4.354474 5.125940 5.093824 30 C 4.373487 4.400055 3.851707 4.424454 4.634584 31 C 3.677643 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637047 7.642811 33 H 1.081057 2.859020 3.599918 4.874420 5.924525 34 H 4.410023 2.664943 1.923682 2.471601 3.067171 35 H 4.907347 2.736546 2.168929 1.093389 2.154307 36 H 8.131573 5.747482 5.877201 4.951752 5.671773 37 H 8.624473 6.564724 6.820904 6.312940 7.046935 38 H 10.102356 8.352791 8.556924 8.275477 8.863712 39 H 8.642980 7.296942 6.939621 7.074876 7.214823 40 H 6.866422 5.154969 4.627403 4.613626 4.791184 41 H 4.043551 3.828278 2.726059 3.862696 3.817679 42 H 5.547870 6.138120 5.438361 6.176544 6.057198 43 H 5.015774 5.080936 4.701112 5.099686 5.347007 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732535 4.178643 46 H 6.089390 4.226983 2.788240 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241325 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291532 6.763583 27 C 4.872209 7.236516 6.551006 10.521232 7.366523 28 C 6.127006 8.529815 7.904013 11.855472 8.746310 29 C 6.579275 8.992528 8.553770 12.908693 9.547263 30 C 5.875335 8.224133 7.968030 12.731899 9.097778 31 C 4.534173 6.862471 6.616149 11.492463 7.770221 32 H 6.775209 7.952549 7.069754 8.922555 7.168486 33 H 5.731834 7.624320 7.225373 11.305253 8.091918 34 H 2.424963 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264481 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607607 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784226 4.035149 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270167 9.754733 6.898844 42 H 7.643389 10.059171 9.630046 13.925763 10.617330 43 H 6.521597 8.786906 8.671810 13.628011 9.876389 44 H 3.380718 5.140498 5.009563 9.886038 6.131326 45 H 2.556096 3.926753 3.539930 8.133376 4.485728 46 H 2.767020 4.796516 4.187920 8.574011 5.084247 47 H 2.690501 4.482190 4.395345 9.435560 5.581936 48 H 3.436352 5.706914 5.403328 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077981 9.032041 7.923378 6.713083 27 C 8.699050 9.606444 9.360526 8.138299 7.054102 28 C 10.082310 10.989712 10.719050 9.474672 8.415060 29 C 10.847274 11.854352 11.709783 10.519739 9.378704 30 C 10.332488 11.439688 11.458106 10.362614 9.132393 31 C 8.979035 10.110203 10.190367 9.147511 7.885490 32 H 7.943634 8.395260 8.128034 7.365050 6.854872 33 H 9.105255 10.071993 10.136099 9.237113 8.178810 34 H 5.104353 5.999799 5.847218 4.730689 3.536769 35 H 6.804395 8.074371 8.403292 7.546322 6.171299 36 H 2.932217 4.252797 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664539 7.390547 6.407668 42 H 11.924369 12.920358 12.746738 11.536001 10.416942 43 H 11.065024 12.224421 12.325615 11.275703 10.012771 44 H 7.095822 8.254557 8.567908 7.791591 6.555204 45 H 5.426068 6.526898 6.826060 6.107593 4.917581 46 H 6.441023 7.428544 7.307740 6.150733 4.920197 47 H 6.779440 7.936112 8.091526 7.126721 5.814433 48 H 7.832108 8.935125 8.935181 7.822342 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629901 5.619066 6.440077 7.202248 7.211436 33 H 3.172077 3.703037 4.116870 4.106656 3.623226 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302221 8.312808 9.601028 10.033283 9.220304 37 H 8.340945 9.144515 10.515105 11.166614 10.527347 38 H 10.056287 10.630403 12.016023 12.851383 12.390609 39 H 8.145698 8.175632 9.457352 10.594627 10.579479 40 H 5.894186 6.118570 7.456558 8.468916 8.314538 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058947 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324185 3.653527 4.732289 5.436889 5.220203 47 H 4.007456 4.726534 5.637322 5.957366 5.402894 48 H 2.666444 3.192163 3.926547 4.232578 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474622 0.000000 33 H 3.117319 4.163051 0.000000 34 H 4.435089 5.036645 4.986971 0.000000 35 H 2.835091 7.123748 4.777173 3.475618 0.000000 36 H 7.860576 8.756934 8.545840 5.217596 5.207686 37 H 9.150216 8.398931 9.278579 5.632685 6.818062 38 H 11.044914 9.150107 10.910402 7.023274 8.942725 39 H 9.441980 7.419278 9.515337 5.019751 8.084178 40 H 7.127334 6.491057 7.595123 2.753080 5.630431 41 H 3.369629 5.282305 4.264254 3.172369 4.523660 42 H 3.390745 7.983879 4.873758 6.933489 6.066398 43 H 2.136478 7.999741 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644548 2.557509 45 H 4.109064 4.601945 3.786093 2.558160 3.022571 46 H 4.247106 7.425422 6.268185 2.647002 3.063004 47 H 4.426435 8.600797 6.839899 3.875615 2.512435 48 H 3.062672 7.887867 5.748527 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312331 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302778 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208478 8.804988 10.087245 7.326260 5.427372 42 H 11.096040 12.249676 13.922762 11.569302 9.486821 43 H 9.734051 11.176899 13.144238 11.544603 9.236347 44 H 6.031463 7.107706 9.061893 8.306679 6.113723 45 H 4.832183 5.528415 7.345205 6.678906 4.606630 46 H 5.807443 6.876694 8.453531 6.377392 4.041546 47 H 5.372295 6.965102 8.864926 7.545359 5.158028 48 H 6.703050 8.112080 9.924215 8.087382 5.702739 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994778 4.537598 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494566 6.391082 6.054789 4.766833 4.410028 47 H 4.896179 6.870490 5.981921 4.905976 4.824390 48 H 3.557187 5.128726 4.539435 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293910 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846131807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000019 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1280 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2211 1155. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000031 0.000000643 0.000000230 2 9 0.000000265 0.000001062 0.000000614 3 9 -0.000000370 0.000000431 -0.000000070 4 8 -0.000000121 0.000000022 -0.000000212 5 7 0.000000681 0.000000004 0.000000263 6 7 0.000000793 -0.000000667 0.000000394 7 7 0.000000770 -0.000000490 0.000000401 8 7 -0.000000221 0.000000159 -0.000000087 9 7 -0.000000382 -0.000002019 -0.000001058 10 6 0.000000806 -0.000000734 0.000000254 11 6 0.000000887 0.000000040 0.000000513 12 6 0.000000442 0.000000058 0.000000366 13 6 0.000000078 0.000000368 0.000000164 14 6 -0.000000161 0.000000585 0.000000186 15 6 -0.000000569 0.000000747 -0.000000057 16 6 -0.000000123 0.000000339 -0.000000017 17 6 -0.000000016 0.000000275 0.000000001 18 6 -0.000000176 -0.000000269 -0.000000032 19 6 -0.000000599 -0.000001545 -0.000001130 20 6 -0.000000195 -0.000000476 -0.000000318 21 6 -0.000000065 -0.000000685 -0.000000335 22 6 0.000000071 -0.000001116 -0.000000586 23 6 -0.000000287 -0.000001299 -0.000000651 24 6 -0.000000499 -0.000001124 -0.000000610 25 6 -0.000000302 -0.000000757 -0.000000511 26 6 0.000000056 0.000000511 0.000000250 27 6 -0.000000140 0.000000380 0.000000008 28 6 -0.000000222 0.000000577 0.000000135 29 6 -0.000000053 0.000000929 0.000000344 30 6 0.000000133 0.000001083 0.000000480 31 6 0.000000134 0.000000928 0.000000435 32 1 0.000000930 -0.000001049 0.000000203 33 1 0.000000867 0.000000190 0.000000711 34 1 -0.000000213 -0.000000114 -0.000000090 35 1 -0.000000010 0.000000888 0.000000351 36 1 0.000000025 0.000000188 0.000000092 37 1 0.000000068 -0.000000477 -0.000000162 38 1 -0.000000033 -0.000001166 -0.000000533 39 1 -0.000000627 -0.000001279 -0.000000910 40 1 -0.000000508 -0.000000608 -0.000000574 41 1 -0.000000275 0.000000110 -0.000000138 42 1 -0.000000086 0.000001070 0.000000391 43 1 0.000000220 0.000001359 0.000000707 44 1 0.000000605 0.000000419 0.000000557 45 1 0.000000476 0.000000055 0.000000383 46 1 -0.000000714 0.000000528 -0.000000269 47 1 -0.000000708 0.000000964 -0.000000082 48 1 -0.000000600 0.000000961 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000053 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= -9.09D-13 DEPred=-9.15D-12 R= 9.94D-02 Trust test= 9.94D-02 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00194 0.00272 0.00301 0.00399 0.00467 Eigenvalues --- 0.00805 0.00947 0.01244 0.01389 0.01623 Eigenvalues --- 0.01795 0.01908 0.02046 0.02067 0.02074 Eigenvalues --- 0.02128 0.02140 0.02172 0.02180 0.02182 Eigenvalues --- 0.02186 0.02202 0.02209 0.02215 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02295 0.02402 Eigenvalues --- 0.02479 0.02488 0.03090 0.04603 0.04613 Eigenvalues --- 0.04908 0.05090 0.05399 0.05539 0.05583 Eigenvalues --- 0.05723 0.06006 0.06445 0.06669 0.07018 Eigenvalues --- 0.07440 0.08535 0.08538 0.09795 0.12591 Eigenvalues --- 0.14903 0.15500 0.15808 0.15895 0.15954 Eigenvalues --- 0.15996 0.16000 0.16001 0.16003 0.16014 Eigenvalues --- 0.16023 0.16080 0.16144 0.16895 0.18519 Eigenvalues --- 0.18851 0.19366 0.20650 0.22027 0.22101 Eigenvalues --- 0.22589 0.22907 0.23137 0.23338 0.23843 Eigenvalues --- 0.24115 0.24566 0.24724 0.24894 0.24973 Eigenvalues --- 0.25065 0.25170 0.25807 0.25902 0.26933 Eigenvalues --- 0.27433 0.29012 0.29294 0.29449 0.30944 Eigenvalues --- 0.32216 0.33550 0.34433 0.34486 0.34540 Eigenvalues --- 0.34642 0.34729 0.34815 0.34995 0.35328 Eigenvalues --- 0.35414 0.35460 0.35482 0.35494 0.35512 Eigenvalues --- 0.35685 0.35896 0.35970 0.36404 0.36820 Eigenvalues --- 0.39657 0.40211 0.40785 0.41749 0.42333 Eigenvalues --- 0.42872 0.44045 0.45364 0.45793 0.46602 Eigenvalues --- 0.46753 0.46816 0.47350 0.47571 0.47691 Eigenvalues --- 0.48006 0.48179 0.49218 0.51409 0.52159 Eigenvalues --- 0.52315 0.53682 0.54619 0.56134 0.59204 Eigenvalues --- 0.62727 0.67631 1.25832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-5.05376321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93645735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.980102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965422 7.979018 6.698545 2 9 0 -1.994853 10.816551 2.790158 3 9 0 2.389863 9.347525 -0.042764 4 8 0 1.083865 8.428608 4.478997 5 7 0 1.111212 11.213439 5.091372 6 7 0 2.123741 10.940278 5.942233 7 7 0 2.684193 12.647528 4.567208 8 7 0 -0.489076 7.380157 6.492149 9 7 0 3.766009 4.200562 11.973165 10 6 0 3.039593 11.825035 5.587925 11 6 0 1.462951 12.228923 4.281329 12 6 0 -0.109884 10.438920 5.113594 13 6 0 -0.053384 9.196318 4.181821 14 6 0 -1.352368 8.343986 4.379152 15 6 0 -1.368967 7.118747 3.455543 16 6 0 -1.474966 7.895317 5.809768 17 6 0 -2.183584 7.277634 8.053906 18 6 0 -0.863875 7.030632 7.772014 19 6 0 2.981150 4.682653 11.262831 20 6 0 0.123825 6.434238 8.682000 21 6 0 -0.110416 6.363720 10.063712 22 6 0 0.820143 5.788000 10.913048 23 6 0 2.016446 5.274516 10.390344 24 6 0 2.266057 5.346380 9.012739 25 6 0 1.325708 5.921503 8.172204 26 6 0 0.070948 9.646302 2.730034 27 6 0 1.187499 9.285904 1.973626 28 6 0 1.301720 9.710975 0.658689 29 6 0 0.337332 10.494437 0.043745 30 6 0 -0.781225 10.861123 0.785599 31 6 0 -0.893294 10.436207 2.099748 32 1 0 3.996157 11.881763 6.090250 33 1 0 0.807120 12.628790 3.520622 34 1 0 0.900371 7.982360 5.329518 35 1 0 -2.211011 8.978541 4.143414 36 1 0 -2.733780 7.069916 8.960451 37 1 0 -1.020497 6.777310 10.485579 38 1 0 0.631026 5.740898 11.980039 39 1 0 3.191106 4.949367 8.608499 40 1 0 1.514279 5.970351 7.105655 41 1 0 1.960593 8.673591 2.420558 42 1 0 0.460214 10.807777 -0.986852 43 1 0 -1.568148 11.472146 0.357353 44 1 0 -0.941394 11.088177 4.835031 45 1 0 -0.252761 10.114975 6.145853 46 1 0 -0.488793 6.497076 3.635191 47 1 0 -2.263926 6.518193 3.637241 48 1 0 -1.370855 7.426647 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926366 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639531 4.246523 4.795452 0.000000 5 N 5.446414 3.885968 5.610342 2.851497 0.000000 6 N 5.936383 5.187841 6.199022 3.087214 1.350480 7 N 7.632544 5.329526 5.677014 4.513105 2.192174 8 N 2.556075 5.270759 7.407018 2.761553 4.383736 9 N 9.349358 12.699860 13.144107 9.012925 10.177792 10 C 7.217030 5.847238 6.185860 4.073121 2.083091 11 C 6.596599 4.021790 5.278201 3.824288 1.345771 12 C 4.088677 3.015637 5.833345 2.422624 1.446184 13 C 4.036791 2.886379 4.882565 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715616 3.808967 5.597714 2.963036 5.059025 16 C 1.737351 4.233431 7.162258 2.933081 4.267826 17 C 1.714705 6.345596 9.526643 4.978046 5.926453 18 C 2.543279 6.358551 8.776420 4.073326 5.346277 19 C 8.189044 11.583242 12.244473 7.978237 9.177948 20 C 3.982950 7.642465 9.473314 4.750202 6.058737 21 C 4.699425 8.734036 10.830297 6.072817 7.052397 22 C 6.073969 9.959511 11.626008 6.959840 7.963166 23 C 6.764814 10.225825 11.206185 6.764763 8.010577 24 C 6.297194 9.316579 9.900840 5.608255 7.150746 25 C 4.981851 7.997127 8.964136 4.470328 6.127162 26 C 5.267680 2.375001 3.626988 2.359587 3.018938 27 C 6.424917 3.624495 2.348469 2.650015 3.666272 28 C 7.595264 4.078340 1.344689 4.035676 4.684269 29 C 7.843588 3.617407 2.352822 4.949386 5.156975 30 C 6.931102 2.343744 3.610120 4.799675 4.716474 31 C 5.610742 1.354533 4.068748 3.687877 3.684013 32 H 8.004063 6.922245 6.827621 4.796026 3.125272 33 H 6.778764 3.415968 5.096028 4.317014 2.136106 34 H 4.101049 4.781560 5.739658 0.977851 3.246696 35 H 2.845501 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256432 10.606465 6.041845 6.850001 37 H 4.423625 8.745532 11.361451 6.575268 7.302115 38 H 6.770362 10.821802 12.674741 7.980882 8.810960 39 H 7.122467 9.755568 9.738076 5.796410 7.478953 40 H 4.926277 7.377207 7.954361 3.623205 5.631143 41 H 6.561191 4.513805 2.589674 2.250742 3.782264 42 H 8.877060 4.504802 2.597535 5.993738 6.126433 43 H 7.373265 2.555470 4.509985 5.769250 5.445810 44 H 4.151655 2.316260 6.157923 3.361806 2.072339 45 H 3.496613 3.845488 6.772844 2.721914 2.044254 46 H 4.208798 4.651899 5.471661 2.629844 5.188888 47 H 3.463768 4.389286 6.573075 3.945370 5.962499 48 H 4.611302 3.468075 4.882079 3.364856 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450132 6.443619 0.000000 9 N 9.192004 11.285820 7.632634 0.000000 10 C 1.321785 1.358185 5.746831 9.971537 0.000000 11 C 2.203600 1.322266 5.675268 11.354426 2.087132 12 C 2.434560 3.603242 3.376422 10.049545 3.473545 13 C 3.298533 4.421956 2.970839 10.012511 4.295788 14 C 4.611647 5.903360 2.477700 10.051606 5.733076 15 C 5.743408 6.944878 3.172306 10.365021 6.792025 16 C 4.715933 6.436308 1.304995 8.894183 5.989419 17 C 6.035492 8.042889 2.306719 7.760581 7.351292 18 C 5.249693 7.376251 1.378657 6.862565 6.556951 19 C 8.258436 10.409552 6.486787 1.163181 9.122587 20 C 5.640069 7.879845 2.462897 5.393197 6.865544 21 C 6.551559 8.803841 3.732639 4.832384 7.731829 22 C 7.276973 9.528771 4.877845 3.510261 8.350370 23 C 7.204031 9.418922 5.089920 2.592233 8.186535 24 C 6.382786 8.558291 4.252104 3.510964 7.368900 25 C 5.549569 7.751185 2.871184 4.833633 6.668402 26 C 4.025737 4.383106 4.427476 11.346586 4.661252 27 C 4.400380 4.501919 5.182646 11.510873 4.789634 28 C 5.486597 5.080463 6.532145 12.823991 5.637980 29 C 6.179174 5.532203 7.208578 13.916886 6.309567 30 C 5.919119 5.431476 6.690828 13.791375 6.212094 31 C 4.911342 4.876137 5.366192 12.572857 5.437262 32 H 2.101011 2.151116 6.367362 9.677939 1.081925 33 H 3.232455 2.149209 6.169137 12.297786 3.147015 34 H 3.259038 5.052418 1.909168 8.164062 4.405587 35 H 5.086672 6.132217 3.322115 10.948006 6.144753 36 H 6.905422 8.931112 3.350740 7.717311 8.204689 37 H 6.917985 9.122022 4.073490 5.635883 8.121014 38 H 8.106593 10.337654 5.835987 3.492965 9.147516 39 H 6.643738 8.709229 4.891975 3.494596 7.511433 40 H 5.140542 7.238584 2.525347 5.647573 6.237581 41 H 4.191263 4.574262 4.924602 10.701393 4.596526 42 H 7.127209 6.259261 8.281618 14.917963 7.135524 43 H 6.715938 6.098099 7.452818 14.705654 6.979592 44 H 3.262333 3.955778 4.086568 10.979610 4.118017 45 H 2.523955 4.187081 2.766766 9.224335 3.751692 46 H 5.647108 6.983162 2.990325 9.638419 6.682053 47 H 6.642247 7.932053 3.470385 10.546049 7.752100 48 H 6.087269 6.954639 4.179375 11.327146 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392030 1.554173 0.000000 14 C 4.798784 2.543996 1.566131 0.000000 15 C 5.900474 3.918925 2.564087 1.534452 0.000000 16 C 5.454139 2.969515 2.522640 1.504326 2.481265 17 C 7.214210 4.789508 4.817898 3.915590 4.672665 18 C 6.679912 4.387724 4.270430 3.670836 4.346816 19 C 10.391943 8.972302 8.928733 8.920189 9.263467 20 C 7.398482 5.368949 5.283191 4.933639 5.478398 21 C 8.385228 6.411779 6.528668 6.146391 6.769189 22 C 9.267059 7.491973 7.595334 7.344704 7.885270 23 C 9.273090 7.683517 7.629579 7.543539 7.934335 24 C 8.390508 6.839765 6.598455 6.599150 6.872927 25 C 7.412239 5.641194 5.343170 5.237152 5.562514 26 C 3.318753 2.518393 1.525001 2.538000 2.998042 27 C 3.750030 3.587763 2.534549 3.622801 3.664446 28 C 4.414701 4.729558 3.809677 4.770187 4.655599 29 C 4.715144 5.089838 4.354474 5.125941 5.093830 30 C 4.373481 4.400056 3.851707 4.424455 4.634589 31 C 3.677638 3.114002 2.564722 3.127909 3.615244 32 H 3.132067 4.460407 5.220393 6.637051 7.642812 33 H 1.081057 2.859019 3.599933 4.874424 5.924540 34 H 4.410045 2.664944 1.923682 2.471600 3.067166 35 H 4.907342 2.736547 2.168929 1.093389 2.154307 36 H 8.131549 5.747462 5.877194 4.951753 5.671782 37 H 8.624402 6.564664 6.820870 6.312929 7.046944 38 H 10.102312 8.352749 8.556901 8.275471 8.863717 39 H 8.643081 7.296991 6.939653 7.074883 7.214806 40 H 6.866526 5.155029 4.627444 4.613636 4.791164 41 H 4.043576 3.828277 2.726058 3.862698 3.817683 42 H 5.547871 6.138120 5.438361 6.176546 6.057204 43 H 5.015762 5.080937 4.701113 5.099687 5.347012 44 H 2.718228 1.091119 2.189606 2.811993 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178644 46 H 6.089407 4.226983 2.788242 2.170327 1.092454 47 H 6.849592 4.710798 3.515027 2.171380 1.092991 48 H 5.882600 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433070 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611021 5.699388 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028628 2.502869 3.717748 1.403200 22 C 5.979279 4.406368 3.774407 2.452364 2.424883 23 C 6.327735 5.206887 4.270345 1.429052 2.800965 24 C 5.545391 4.944534 3.764649 2.452509 2.425280 25 C 4.161829 3.764069 2.486884 3.718496 1.402609 26 C 3.865302 6.247969 5.756490 10.291536 6.763583 27 C 4.872210 7.236515 6.551006 10.521237 7.366524 28 C 6.127007 8.529814 7.904013 11.855477 8.746312 29 C 6.579276 8.992525 8.553769 12.908698 9.547264 30 C 5.875334 8.224128 7.968028 12.731902 9.097778 31 C 4.534172 6.862465 6.616147 11.492466 7.770221 32 H 6.775220 7.952556 7.069774 8.922612 7.168518 33 H 5.731830 7.624293 7.225367 11.305278 8.091921 34 H 2.424963 4.174890 3.159768 7.100838 3.773439 35 H 2.119404 4.264480 4.333112 9.803024 5.702956 36 H 3.491805 1.080595 2.215958 6.607602 2.940668 37 H 4.829047 2.741556 2.729861 4.583109 2.163346 38 H 6.866511 5.069330 4.648185 2.675323 3.408084 39 H 6.187386 5.883510 4.634031 2.675948 3.408585 40 H 3.784231 4.035141 2.687722 4.592601 2.152537 41 H 4.888305 7.131445 6.270169 9.754738 6.898846 42 H 7.643389 10.059170 9.630045 13.925768 10.617331 43 H 6.521596 8.786901 8.671807 13.628015 9.876388 44 H 3.380705 5.140470 5.009545 9.886035 6.131314 45 H 2.556094 3.926734 3.539919 8.133373 4.485720 46 H 2.767020 4.796523 4.187920 8.574003 5.084244 47 H 2.690502 4.482203 4.395348 9.435553 5.581936 48 H 3.436352 5.706921 5.403329 10.241733 6.526338 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790547 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036857 9.077968 9.032044 7.923397 6.713104 27 C 8.699036 9.606432 9.360530 8.138320 7.054124 28 C 10.082297 10.989701 10.719054 9.474693 8.415080 29 C 10.847259 11.854341 11.709786 10.519759 9.378723 30 C 10.332473 11.439675 11.458109 10.362633 9.132411 31 C 8.979018 10.110190 10.190369 9.147529 7.885508 32 H 7.943622 8.395260 8.128086 7.365149 6.854963 33 H 9.105218 10.071968 10.136118 9.237172 8.178866 34 H 5.104339 5.999788 5.847221 4.730709 3.536793 35 H 6.804390 8.074366 8.403292 7.546328 6.171305 36 H 2.932223 4.252800 5.275670 5.288826 4.291809 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248781 9.041551 8.664544 7.390569 6.407691 42 H 11.924355 12.920346 12.746742 11.536021 10.416960 43 H 11.065008 12.224408 12.325617 11.275720 10.012789 44 H 7.095782 8.254525 8.567903 7.791612 6.555226 45 H 5.426029 6.526866 6.826056 6.107617 4.917608 46 H 6.441028 7.428547 7.307733 6.150718 4.920181 47 H 6.779454 7.936122 8.091521 7.126702 5.814413 48 H 7.832110 8.935126 8.935176 7.822332 6.540117 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629885 5.619042 6.440045 7.202214 7.211408 33 H 3.172100 3.703076 4.116909 4.106682 3.623236 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302216 8.312806 9.601026 10.033280 9.220299 37 H 8.340914 9.144486 10.515077 11.166585 10.527316 38 H 10.056265 10.630383 12.016003 12.851362 12.390587 39 H 8.145731 8.175667 9.457387 10.594660 10.579510 40 H 5.894225 6.118611 7.456596 8.468951 8.314572 41 H 2.147720 1.082751 2.148129 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744968 3.995998 4.936606 4.994405 4.058953 45 H 3.462984 4.491011 5.717395 6.142306 5.437677 46 H 3.324191 3.653535 4.732298 5.436898 5.220210 47 H 4.007459 4.726539 5.637327 5.957371 5.402898 48 H 2.666447 3.192167 3.926553 4.232584 3.843516 31 32 33 34 35 31 C 0.000000 32 H 6.474602 0.000000 33 H 3.117324 4.163051 0.000000 34 H 4.435089 5.036660 4.986995 0.000000 35 H 2.835091 7.123749 4.777165 3.475618 0.000000 36 H 7.860569 8.756939 8.545806 5.217594 5.207685 37 H 9.150184 8.398879 9.278504 5.632659 6.818050 38 H 11.044892 9.150079 10.910354 7.023257 8.942718 39 H 9.442011 7.419421 9.515431 5.019783 8.084188 40 H 7.127369 6.491191 7.595219 2.753131 5.630441 41 H 3.369629 5.282285 4.264299 3.172368 4.523661 42 H 3.390745 7.983841 4.873783 6.933488 6.066398 43 H 2.136478 7.999712 4.121407 6.557028 4.578820 44 H 2.812321 5.156041 2.675530 3.644546 2.557504 45 H 4.109068 4.601950 3.786087 2.558156 3.022579 46 H 4.247112 7.425426 6.268209 2.646997 3.063004 47 H 4.426438 8.600801 6.839907 3.875611 2.512434 48 H 3.062678 7.887860 5.748544 3.742687 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312352 0.000000 38 H 4.712337 2.456642 0.000000 39 H 6.302766 4.960081 4.306718 0.000000 40 H 4.763960 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804962 10.087226 7.326297 5.427416 42 H 11.096038 12.249647 13.922741 11.569335 9.486856 43 H 9.734045 11.176868 13.144216 11.544633 9.236379 44 H 6.031431 7.107638 9.061845 8.306720 6.113772 45 H 4.832163 5.528349 7.345159 6.678948 4.606686 46 H 5.807453 6.876704 8.453538 6.377370 4.041517 47 H 5.372311 6.965127 8.864943 7.545329 5.157990 48 H 6.703059 8.112085 9.924218 8.087368 5.702723 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481231 5.994785 4.537605 0.000000 45 H 4.566656 7.201652 6.089244 1.771889 0.000000 46 H 3.494574 6.391091 6.054796 4.766831 4.410026 47 H 4.896184 6.870496 5.981925 4.905971 4.824392 48 H 3.557189 5.128732 4.539441 4.414295 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722097 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1842851172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000026 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2215. 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 2215. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3117 1483. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000014 0.000000571 0.000000367 2 9 0.000000390 0.000001013 0.000000622 3 9 -0.000000305 0.000000397 -0.000000118 4 8 -0.000000050 -0.000000087 -0.000000183 5 7 0.000000617 -0.000000226 0.000000510 6 7 0.000000553 -0.000000403 0.000000149 7 7 0.000001214 -0.000000403 0.000000430 8 7 -0.000000162 -0.000000047 -0.000000227 9 7 -0.000000485 -0.000001971 -0.000001150 10 6 0.000000815 -0.000000750 0.000000302 11 6 0.000000647 -0.000000258 0.000000600 12 6 0.000000591 0.000000220 0.000000295 13 6 0.000000014 0.000000457 0.000000141 14 6 -0.000000173 0.000000458 0.000000093 15 6 -0.000000579 0.000000873 -0.000000032 16 6 -0.000000117 0.000000468 0.000000208 17 6 -0.000000117 0.000000226 -0.000000022 18 6 -0.000000111 0.000000008 -0.000000076 19 6 -0.000000217 -0.000001729 -0.000000795 20 6 -0.000000197 -0.000000497 -0.000000428 21 6 -0.000000100 -0.000000656 -0.000000319 22 6 -0.000000228 -0.000001048 -0.000000512 23 6 -0.000000316 -0.000001293 -0.000000720 24 6 -0.000000444 -0.000001054 -0.000000825 25 6 -0.000000427 -0.000000688 -0.000000588 26 6 0.000000001 0.000000528 0.000000194 27 6 -0.000000163 0.000000352 0.000000085 28 6 -0.000000281 0.000000613 0.000000120 29 6 -0.000000000 0.000000917 0.000000298 30 6 0.000000091 0.000001073 0.000000607 31 6 0.000000044 0.000000915 0.000000457 32 1 0.000000933 -0.000001029 0.000000193 33 1 0.000000837 0.000000273 0.000000603 34 1 -0.000000135 -0.000000194 -0.000000020 35 1 -0.000000027 0.000000906 0.000000331 36 1 -0.000000042 0.000000156 0.000000057 37 1 0.000000072 -0.000000559 -0.000000147 38 1 -0.000000054 -0.000001214 -0.000000493 39 1 -0.000000556 -0.000001255 -0.000000918 40 1 -0.000000452 -0.000000567 -0.000000551 41 1 -0.000000300 0.000000110 -0.000000137 42 1 -0.000000087 0.000001074 0.000000372 43 1 0.000000218 0.000001365 0.000000694 44 1 0.000000580 0.000000453 0.000000592 45 1 0.000000467 0.000000042 0.000000303 46 1 -0.000000688 0.000000532 -0.000000253 47 1 -0.000000692 0.000000974 -0.000000079 48 1 -0.000000592 0.000000957 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001971 RMS 0.000000587 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 0.000000055 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= -7.28D-12 DEPred=-1.98D-11 R= 3.67D-01 Trust test= 3.67D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00196 0.00256 0.00307 0.00398 0.00508 Eigenvalues --- 0.00797 0.00941 0.01207 0.01410 0.01620 Eigenvalues --- 0.01796 0.01906 0.02043 0.02067 0.02074 Eigenvalues --- 0.02129 0.02139 0.02172 0.02179 0.02183 Eigenvalues --- 0.02186 0.02202 0.02209 0.02216 0.02229 Eigenvalues --- 0.02236 0.02253 0.02262 0.02295 0.02400 Eigenvalues --- 0.02479 0.02488 0.03082 0.04589 0.04617 Eigenvalues --- 0.04859 0.05087 0.05415 0.05538 0.05581 Eigenvalues --- 0.05756 0.05992 0.06419 0.06673 0.07030 Eigenvalues --- 0.07441 0.08533 0.08548 0.09777 0.12595 Eigenvalues --- 0.14929 0.15495 0.15794 0.15881 0.15951 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16014 Eigenvalues --- 0.16023 0.16078 0.16152 0.16904 0.18445 Eigenvalues --- 0.18791 0.19353 0.20587 0.22005 0.22057 Eigenvalues --- 0.22497 0.22908 0.23136 0.23350 0.23848 Eigenvalues --- 0.24113 0.24543 0.24726 0.24890 0.24973 Eigenvalues --- 0.25065 0.25172 0.25808 0.25896 0.26903 Eigenvalues --- 0.27419 0.29069 0.29293 0.29454 0.30971 Eigenvalues --- 0.32198 0.33559 0.34415 0.34485 0.34538 Eigenvalues --- 0.34609 0.34730 0.34814 0.35026 0.35328 Eigenvalues --- 0.35414 0.35460 0.35478 0.35492 0.35514 Eigenvalues --- 0.35684 0.35908 0.35971 0.36386 0.36811 Eigenvalues --- 0.39650 0.40199 0.40836 0.41759 0.42322 Eigenvalues --- 0.42860 0.43990 0.45369 0.45660 0.46594 Eigenvalues --- 0.46743 0.46816 0.47332 0.47579 0.47689 Eigenvalues --- 0.48004 0.48215 0.49188 0.51315 0.52064 Eigenvalues --- 0.52325 0.53669 0.54566 0.56134 0.59208 Eigenvalues --- 0.62804 0.67564 1.25811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.61901849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95834245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 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2.09555 A59 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 -0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.192672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979009 6.698545 2 9 0 -1.994853 10.816561 2.790160 3 9 0 2.389846 9.347505 -0.042772 4 8 0 1.083859 8.428610 4.478997 5 7 0 1.111224 11.213432 5.091374 6 7 0 2.123736 10.940273 5.942255 7 7 0 2.684234 12.647487 4.567205 8 7 0 -0.489079 7.380169 6.492153 9 7 0 3.766023 4.200587 11.973164 10 6 0 3.039607 11.825009 5.587943 11 6 0 1.462991 12.228895 4.281316 12 6 0 -0.109882 10.438928 5.113591 13 6 0 -0.053389 9.196323 4.181821 14 6 0 -1.352375 8.343996 4.379156 15 6 0 -1.368981 7.118758 3.455546 16 6 0 -1.474971 7.895325 5.809772 17 6 0 -2.183591 7.277623 8.053904 18 6 0 -0.863879 7.030633 7.772015 19 6 0 2.981161 4.682674 11.262830 20 6 0 0.123824 6.434242 8.682001 21 6 0 -0.110441 6.363670 10.063706 22 6 0 0.820121 5.787954 10.913041 23 6 0 2.016452 5.274530 10.390343 24 6 0 2.266088 5.346448 9.012746 25 6 0 1.325734 5.921565 8.172211 26 6 0 0.070942 9.646302 2.730033 27 6 0 1.187488 9.285897 1.973622 28 6 0 1.301707 9.710963 0.658683 29 6 0 0.337322 10.494428 0.043741 30 6 0 -0.781231 10.861122 0.785598 31 6 0 -0.893298 10.436210 2.099748 32 1 0 3.996164 11.881733 6.090282 33 1 0 0.807177 12.628757 3.520591 34 1 0 0.900366 7.982365 5.329520 35 1 0 -2.211016 8.978554 4.143421 36 1 0 -2.733789 7.069896 8.960445 37 1 0 -1.020546 6.777211 10.485570 38 1 0 0.630984 5.740809 11.980027 39 1 0 3.191158 4.949481 8.608510 40 1 0 1.514325 5.970453 7.105668 41 1 0 1.960580 8.673581 2.420553 42 1 0 0.460202 10.807766 -0.986858 43 1 0 -1.568153 11.472148 0.357352 44 1 0 -0.941383 11.088193 4.835022 45 1 0 -0.252767 10.114987 6.145849 46 1 0 -0.488808 6.497084 3.635191 47 1 0 -2.263941 6.518206 3.637248 48 1 0 -1.370873 7.426658 2.407122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926377 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795452 0.000000 5 N 5.446429 3.885975 5.610349 2.851489 0.000000 6 N 5.936385 5.187850 6.199054 3.087219 1.350480 7 N 7.632562 5.329544 5.677009 4.513082 2.192174 8 N 2.556075 5.270759 7.407015 2.761551 4.383727 9 N 9.349360 12.699856 13.144099 9.012919 10.177769 10 C 7.217037 5.847251 6.185885 4.073112 2.083092 11 C 6.596623 4.021805 5.278182 3.824263 1.345771 12 C 4.088696 3.015635 5.833346 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879175 2.439746 3.848407 15 C 3.715605 3.808964 5.597708 2.963037 5.059023 16 C 1.737351 4.233433 7.162256 2.933081 4.267825 17 C 1.714705 6.345605 9.526642 4.978048 5.926465 18 C 2.543279 6.358555 8.776418 4.073327 5.346277 19 C 8.189046 11.583239 12.244466 7.978232 9.177927 20 C 3.982950 7.642466 9.473311 4.750201 6.058730 21 C 4.699424 8.734055 10.830310 6.072834 7.052428 22 C 6.073968 9.959526 11.626017 6.959852 7.963188 23 C 6.764815 10.225823 11.206179 6.764759 8.010560 24 C 6.297196 9.316562 9.900817 5.608232 7.150691 25 C 4.981853 7.997109 8.964114 4.470303 6.127106 26 C 5.267685 2.375001 3.626988 2.359587 3.018943 27 C 6.424918 3.624495 2.348469 2.650015 3.666277 28 C 7.595265 4.078340 1.344689 4.035676 4.684277 29 C 7.843591 3.617407 2.352822 4.949386 5.156985 30 C 6.931107 2.343744 3.610120 4.799675 4.716484 31 C 5.610749 1.354533 4.068748 3.687877 3.684021 32 H 8.004063 6.922260 6.827658 4.796021 3.125272 33 H 6.778799 3.415985 5.095980 4.316982 2.136106 34 H 4.101051 4.781559 5.739658 0.977851 3.246685 35 H 2.845503 2.292664 6.231234 3.357268 4.114677 36 H 2.448742 7.256441 10.606464 6.041848 6.850017 37 H 4.423624 8.745567 11.361477 6.575299 7.302181 38 H 6.770360 10.821826 12.674760 7.980903 8.811003 39 H 7.122470 9.755538 9.738039 5.796372 7.478867 40 H 4.926282 7.377174 7.954321 3.623153 5.631048 41 H 6.561190 4.513804 2.589675 2.250742 3.782266 42 H 8.877062 4.504802 2.597535 5.993738 6.126443 43 H 7.373272 2.555470 4.509985 5.769250 5.445820 44 H 4.151687 2.316256 6.157918 3.361807 2.072340 45 H 3.496629 3.845480 6.772848 2.721918 2.044253 46 H 4.208788 4.651895 5.471651 2.629844 5.188883 47 H 3.463752 4.389285 6.573067 3.945370 5.962497 48 H 4.611293 3.468071 4.882073 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450116 6.443600 0.000000 9 N 9.191971 11.285770 7.632635 0.000000 10 C 1.321785 1.358185 5.746810 9.971486 0.000000 11 C 2.203600 1.322266 5.675256 11.354392 2.087132 12 C 2.434559 3.603242 3.376423 10.049541 3.473545 13 C 3.298539 4.421949 2.970838 10.012507 4.295788 14 C 4.611646 5.903355 2.477700 10.051606 5.733072 15 C 5.743411 6.944868 3.172309 10.365027 6.792023 16 C 4.715925 6.436303 1.304995 8.894183 5.989411 17 C 6.035490 8.042900 2.306719 7.760583 7.351292 18 C 5.249681 7.376243 1.378657 6.862565 6.556936 19 C 8.258405 10.409506 6.486787 1.163181 9.122539 20 C 5.640050 7.879826 2.462897 5.393198 6.865519 21 C 6.551580 8.803868 3.732643 4.832384 7.731849 22 C 7.276985 9.528785 4.877848 3.510261 8.350378 23 C 7.204002 9.418883 5.089920 2.592233 8.186493 24 C 6.382716 8.558204 4.252100 3.510965 7.368810 25 C 5.549499 7.751104 2.871179 4.833634 6.668317 26 C 4.025754 4.383105 4.427475 11.346581 4.661265 27 C 4.400405 4.501912 5.182644 11.510866 4.789650 28 C 5.486626 5.080463 6.532143 12.823984 5.638004 29 C 6.179201 5.532214 7.208576 13.916880 6.309593 30 C 5.919140 5.431492 6.690827 13.791370 6.212118 31 C 4.911358 4.876149 5.366191 12.572852 5.437280 32 H 2.101011 2.151116 6.367337 9.677875 1.081925 33 H 3.232455 2.149209 6.169128 12.297756 3.147015 34 H 3.259033 5.052392 1.909166 8.164058 4.405570 35 H 5.086670 6.132221 3.322114 10.948006 6.144753 36 H 6.905421 8.931129 3.350740 7.717316 8.204693 37 H 6.918041 9.122093 4.073499 5.635882 8.121075 38 H 8.106628 10.337696 5.835992 3.492965 9.147551 39 H 6.643635 8.709099 4.891968 3.494597 7.511303 40 H 5.140430 7.238457 2.525337 5.647573 6.237451 41 H 4.191289 4.574246 4.924599 10.701386 4.596538 42 H 7.127237 6.259274 8.281616 14.917957 7.135554 43 H 6.715957 6.098121 7.452817 14.705649 6.979617 44 H 3.262330 3.955784 4.086576 10.979611 4.118018 45 H 2.523948 4.187082 2.766767 9.224337 3.751688 46 H 5.647111 6.983144 2.990330 9.638427 6.682046 47 H 6.642247 7.932045 3.470389 10.546056 7.752096 48 H 6.087277 6.954632 4.179378 11.327152 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900463 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214228 4.789526 4.817904 3.915590 4.672657 18 C 6.679912 4.387733 4.270433 3.670836 4.346814 19 C 10.391912 8.972299 8.928730 8.920190 9.263473 20 C 7.398473 5.368955 5.283191 4.933639 5.478399 21 C 8.385260 6.411815 6.528686 6.146397 6.769184 22 C 9.267080 7.492001 7.595348 7.344708 7.885267 23 C 9.273065 7.683516 7.629577 7.543540 7.934340 24 C 8.390440 6.839736 6.598435 6.599146 6.872938 25 C 7.412174 5.641163 5.343148 5.237147 5.562525 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750012 3.587764 2.534549 3.622799 3.664441 28 C 4.414687 4.729558 3.809677 4.770185 4.655593 29 C 4.715140 5.089838 4.354473 5.125940 5.093824 30 C 4.373486 4.400055 3.851707 4.424454 4.634584 31 C 3.677643 3.114001 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220395 6.637047 7.642810 33 H 1.081057 2.859021 3.599917 4.874420 5.924524 34 H 4.410022 2.664944 1.923682 2.471601 3.067170 35 H 4.907347 2.736546 2.168929 1.093389 2.154307 36 H 8.131574 5.747483 5.877201 4.951752 5.671773 37 H 8.624475 6.564727 6.820905 6.312940 7.046935 38 H 10.102358 8.352792 8.556924 8.275477 8.863711 39 H 8.642976 7.296941 6.939620 7.074875 7.214823 40 H 6.866418 5.154967 4.627401 4.613626 4.791184 41 H 4.043550 3.828278 2.726058 3.862696 3.817678 42 H 5.547869 6.138120 5.438361 6.176544 6.057198 43 H 5.015774 5.080936 4.701112 5.099687 5.347007 44 H 2.718236 1.091119 2.189607 2.812000 4.224004 45 H 3.299836 1.091289 2.177407 2.732535 4.178643 46 H 6.089389 4.226983 2.788240 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882590 4.241325 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502870 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291531 6.763582 27 C 4.872209 7.236516 6.551006 10.521231 7.366522 28 C 6.127006 8.529815 7.904013 11.855471 8.746310 29 C 6.579275 8.992528 8.553770 12.908692 9.547263 30 C 5.875335 8.224133 7.968030 12.731898 9.097778 31 C 4.534173 6.862471 6.616150 11.492463 7.770221 32 H 6.775208 7.952548 7.069753 8.922552 7.168485 33 H 5.731835 7.624321 7.225374 11.305252 8.091918 34 H 2.424963 4.174892 3.159769 7.100834 3.773438 35 H 2.119404 4.264481 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607607 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187381 5.883516 4.634031 2.675949 3.408586 40 H 3.784226 4.035149 2.687723 4.592601 2.152538 41 H 4.888302 7.131444 6.270166 9.754732 6.898843 42 H 7.643388 10.059171 9.630045 13.925762 10.617329 43 H 6.521598 8.786907 8.671810 13.628011 9.876389 44 H 3.380719 5.140499 5.009563 9.886038 6.131327 45 H 2.556096 3.926753 3.539931 8.133376 4.485729 46 H 2.767020 4.796515 4.187919 8.574010 5.084246 47 H 2.690501 4.482189 4.395344 9.435559 5.581935 48 H 3.436352 5.706914 5.403328 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036874 9.077981 9.032041 7.923377 6.713082 27 C 8.699051 9.606444 9.360525 8.138298 7.054101 28 C 10.082311 10.989712 10.719049 9.474671 8.415059 29 C 10.847274 11.854352 11.709782 10.519738 9.378703 30 C 10.332489 11.439688 11.458106 10.362614 9.132392 31 C 8.979036 10.110204 10.190366 9.147511 7.885489 32 H 7.943634 8.395260 8.128033 7.365047 6.854869 33 H 9.105257 10.071994 10.136099 9.237111 8.178808 34 H 5.104354 5.999799 5.847218 4.730689 3.536768 35 H 6.804396 8.074371 8.403292 7.546322 6.171299 36 H 2.932216 4.252797 5.275675 5.288836 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148280 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041561 8.664538 7.390545 6.407666 42 H 11.924369 12.920358 12.746738 11.536000 10.416941 43 H 11.065025 12.224422 12.325615 11.275702 10.012771 44 H 7.095824 8.254559 8.567909 7.791591 6.555204 45 H 5.426070 6.526899 6.826061 6.107593 4.917580 46 H 6.441022 7.428544 7.307739 6.150733 4.920197 47 H 6.779440 7.936111 8.091526 7.126721 5.814433 48 H 7.832107 8.935125 8.935180 7.822341 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619067 6.440078 7.202249 7.211437 33 H 3.172075 3.703034 4.116868 4.106654 3.623225 34 H 3.195929 3.611603 4.996583 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302221 8.312808 9.601027 10.033283 9.220305 37 H 8.340946 9.144515 10.515106 11.166615 10.527348 38 H 10.056287 10.630403 12.016023 12.851383 12.390609 39 H 8.145697 8.175630 9.457350 10.594625 10.579477 40 H 5.894184 6.118569 7.456556 8.468914 8.314536 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994399 4.058947 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324185 3.653526 4.732289 5.436889 5.220203 47 H 4.007456 4.726534 5.637321 5.957366 5.402894 48 H 2.666443 3.192162 3.926547 4.232578 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474623 0.000000 33 H 3.117318 4.163052 0.000000 34 H 4.435089 5.036645 4.986969 0.000000 35 H 2.835091 7.123749 4.777173 3.475618 0.000000 36 H 7.860576 8.756934 8.545841 5.217596 5.207686 37 H 9.150217 8.398933 9.278582 5.632686 6.818063 38 H 11.044915 9.150108 10.910405 7.023275 8.942725 39 H 9.441979 7.419274 9.515333 5.019750 8.084178 40 H 7.127333 6.491053 7.595120 2.753078 5.630430 41 H 3.369629 5.282306 4.264252 3.172368 4.523660 42 H 3.390745 7.983880 4.873756 6.933488 6.066398 43 H 2.136478 7.999742 4.121409 6.557029 4.578822 44 H 2.812316 5.156040 2.675543 3.644548 2.557510 45 H 4.109064 4.601945 3.786094 2.558160 3.022571 46 H 4.247107 7.425422 6.268183 2.647001 3.063004 47 H 4.426435 8.600797 6.839898 3.875614 2.512435 48 H 3.062672 7.887867 5.748526 3.742692 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312330 0.000000 38 H 4.712328 2.456640 0.000000 39 H 6.302779 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208477 8.804988 10.087245 7.326257 5.427370 42 H 11.096040 12.249677 13.922763 11.569300 9.486820 43 H 9.734051 11.176901 13.144239 11.544602 9.236346 44 H 6.031463 7.107708 9.061895 8.306677 6.113722 45 H 4.832184 5.528418 7.345207 6.678904 4.606628 46 H 5.807443 6.876693 8.453530 6.377392 4.041546 47 H 5.372295 6.965101 8.864925 7.545359 5.158029 48 H 6.703049 8.112079 9.924214 8.087382 5.702739 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994778 4.537598 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494565 6.391082 6.054789 4.766833 4.410028 47 H 4.896178 6.870490 5.981922 4.905977 4.824390 48 H 3.557186 5.128725 4.539435 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293910 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846638623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000028 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2430 2218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2613 2522. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000090 0.000000648 0.000000215 2 9 0.000000268 0.000001063 0.000000617 3 9 -0.000000367 0.000000435 -0.000000079 4 8 -0.000000144 0.000000009 -0.000000220 5 7 0.000000723 0.000000070 0.000000256 6 7 0.000000800 -0.000000637 0.000000360 7 7 0.000000723 -0.000000396 0.000000269 8 7 -0.000000330 0.000000152 -0.000000039 9 7 -0.000000439 -0.000001989 -0.000001107 10 6 0.000000767 -0.000000877 0.000000384 11 6 0.000000871 -0.000000028 0.000000564 12 6 0.000000469 -0.000000002 0.000000375 13 6 0.000000122 0.000000429 0.000000156 14 6 -0.000000156 0.000000590 0.000000188 15 6 -0.000000558 0.000000730 -0.000000062 16 6 -0.000000016 0.000000328 -0.000000025 17 6 0.000000043 0.000000262 0.000000000 18 6 -0.000000131 -0.000000277 -0.000000036 19 6 -0.000000361 -0.000001688 -0.000000920 20 6 -0.000000213 -0.000000462 -0.000000299 21 6 -0.000000057 -0.000000687 -0.000000428 22 6 -0.000000013 -0.000001070 -0.000000566 23 6 -0.000000414 -0.000001225 -0.000000730 24 6 -0.000000511 -0.000001104 -0.000000751 25 6 -0.000000344 -0.000000739 -0.000000478 26 6 0.000000057 0.000000501 0.000000245 27 6 -0.000000141 0.000000384 0.000000000 28 6 -0.000000227 0.000000558 0.000000166 29 6 -0.000000050 0.000000940 0.000000321 30 6 0.000000126 0.000001087 0.000000475 31 6 0.000000133 0.000000923 0.000000444 32 1 0.000000947 -0.000001024 0.000000198 33 1 0.000000892 0.000000189 0.000000720 34 1 -0.000000223 -0.000000109 -0.000000063 35 1 -0.000000011 0.000000903 0.000000347 36 1 0.000000030 0.000000181 0.000000100 37 1 0.000000069 -0.000000487 -0.000000158 38 1 -0.000000019 -0.000001190 -0.000000510 39 1 -0.000000596 -0.000001282 -0.000000888 40 1 -0.000000502 -0.000000604 -0.000000561 41 1 -0.000000280 0.000000119 -0.000000146 42 1 -0.000000085 0.000001069 0.000000390 43 1 0.000000217 0.000001361 0.000000707 44 1 0.000000598 0.000000427 0.000000539 45 1 0.000000467 0.000000068 0.000000382 46 1 -0.000000723 0.000000535 -0.000000271 47 1 -0.000000720 0.000000955 -0.000000082 48 1 -0.000000603 0.000000961 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001989 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000048 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= -4.09D-11 DEPred=-2.19D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00194 0.00266 0.00303 0.00398 0.00474 Eigenvalues --- 0.00803 0.00945 0.01235 0.01394 0.01624 Eigenvalues --- 0.01795 0.01909 0.02045 0.02067 0.02074 Eigenvalues --- 0.02129 0.02139 0.02172 0.02179 0.02183 Eigenvalues --- 0.02187 0.02202 0.02209 0.02217 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02295 0.02401 Eigenvalues --- 0.02479 0.02488 0.03088 0.04606 0.04614 Eigenvalues --- 0.04894 0.05092 0.05405 0.05539 0.05581 Eigenvalues --- 0.05734 0.06002 0.06441 0.06676 0.07025 Eigenvalues --- 0.07437 0.08538 0.08549 0.09794 0.12591 Eigenvalues --- 0.14914 0.15504 0.15810 0.15893 0.15953 Eigenvalues --- 0.15996 0.16000 0.16000 0.16003 0.16014 Eigenvalues --- 0.16023 0.16084 0.16149 0.16890 0.18503 Eigenvalues --- 0.18859 0.19342 0.20675 0.22024 0.22096 Eigenvalues --- 0.22540 0.22910 0.23108 0.23337 0.23837 Eigenvalues --- 0.24100 0.24581 0.24726 0.24885 0.24969 Eigenvalues --- 0.25067 0.25151 0.25805 0.25898 0.26899 Eigenvalues --- 0.27416 0.29041 0.29292 0.29454 0.30967 Eigenvalues --- 0.32227 0.33550 0.34434 0.34489 0.34539 Eigenvalues --- 0.34630 0.34726 0.34816 0.35042 0.35329 Eigenvalues --- 0.35414 0.35461 0.35477 0.35493 0.35514 Eigenvalues --- 0.35686 0.35900 0.35970 0.36397 0.36811 Eigenvalues --- 0.39649 0.40230 0.40842 0.41764 0.42330 Eigenvalues --- 0.42871 0.44034 0.45366 0.45741 0.46583 Eigenvalues --- 0.46756 0.46816 0.47388 0.47577 0.47680 Eigenvalues --- 0.48003 0.48227 0.49217 0.51388 0.52052 Eigenvalues --- 0.52271 0.53660 0.54536 0.56094 0.59220 Eigenvalues --- 0.62768 0.67609 1.25833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.42676207D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93805688D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 -0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 -0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 -0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 -0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00001 0.00001 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 -0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D11 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3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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=-1.153296D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965424 7.979015 6.698545 2 9 0 -1.994853 10.816554 2.790159 3 9 0 2.389858 9.347520 -0.042767 4 8 0 1.083863 8.428607 4.478997 5 7 0 1.111216 11.213437 5.091373 6 7 0 2.123741 10.940276 5.942238 7 7 0 2.684204 12.647516 4.567206 8 7 0 -0.489077 7.380161 6.492150 9 7 0 3.766012 4.200569 11.973165 10 6 0 3.039598 11.825027 5.587928 11 6 0 1.462962 12.228916 4.281326 12 6 0 -0.109883 10.438921 5.113594 13 6 0 -0.053385 9.196319 4.181821 14 6 0 -1.352370 8.343989 4.379153 15 6 0 -1.368972 7.118750 3.455543 16 6 0 -1.474967 7.895319 5.809769 17 6 0 -2.183586 7.277630 8.053905 18 6 0 -0.863876 7.030632 7.772014 19 6 0 2.981153 4.682659 11.262832 20 6 0 0.123825 6.434240 8.682001 21 6 0 -0.110424 6.363706 10.063710 22 6 0 0.820136 5.787987 10.913046 23 6 0 2.016447 5.274520 10.390344 24 6 0 2.266066 5.346400 9.012742 25 6 0 1.325716 5.921521 8.172206 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187496 9.285903 1.973625 28 6 0 1.301716 9.710972 0.658687 29 6 0 0.337329 10.494435 0.043744 30 6 0 -0.781227 10.861123 0.785599 31 6 0 -0.893295 10.436208 2.099748 32 1 0 3.996160 11.881754 6.090256 33 1 0 0.807134 12.628782 3.520615 34 1 0 0.900370 7.982362 5.329519 35 1 0 -2.211012 8.978545 4.143416 36 1 0 -2.733783 7.069909 8.960449 37 1 0 -1.020511 6.777282 10.485576 38 1 0 0.631013 5.740872 11.980036 39 1 0 3.191121 4.949400 8.608503 40 1 0 1.514293 5.970380 7.105660 41 1 0 1.960589 8.673588 2.420556 42 1 0 0.460210 10.807775 -0.986854 43 1 0 -1.568150 11.472147 0.357353 44 1 0 -0.941390 11.088181 4.835029 45 1 0 -0.252762 10.114978 6.145852 46 1 0 -0.488797 6.497078 3.635190 47 1 0 -2.263930 6.518196 3.637243 48 1 0 -1.370861 7.426650 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926369 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639532 4.246523 4.795453 0.000000 5 N 5.446419 3.885970 5.610344 2.851496 0.000000 6 N 5.936385 5.187844 6.199030 3.087215 1.350480 7 N 7.632550 5.329530 5.677012 4.513099 2.192174 8 N 2.556075 5.270759 7.407018 2.761552 4.383733 9 N 9.349359 12.699859 13.144106 9.012924 10.177786 10 C 7.217034 5.847241 6.185865 4.073118 2.083091 11 C 6.596606 4.021794 5.278196 3.824282 1.345771 12 C 4.088683 3.015637 5.833345 2.422624 1.446184 13 C 4.036794 2.886378 4.882565 1.403933 2.500469 14 C 2.848636 3.008531 5.879177 2.439746 3.848407 15 C 3.715612 3.808965 5.597713 2.963036 5.059024 16 C 1.737351 4.233431 7.162258 2.933081 4.267826 17 C 1.714705 6.345599 9.526643 4.978047 5.926457 18 C 2.543279 6.358552 8.776420 4.073326 5.346277 19 C 8.189045 11.583241 12.244473 7.978236 9.177942 20 C 3.982950 7.642465 9.473314 4.750202 6.058735 21 C 4.699424 8.734041 10.830302 6.072822 7.052406 22 C 6.073968 9.959515 11.626011 6.959844 7.963172 23 C 6.764815 10.225824 11.206184 6.764762 8.010573 24 C 6.297195 9.316574 9.900835 5.608249 7.150730 25 C 4.981851 7.997122 8.964131 4.470321 6.127146 26 C 5.267682 2.375001 3.626988 2.359587 3.018939 27 C 6.424918 3.624495 2.348469 2.650015 3.666273 28 C 7.595265 4.078340 1.344689 4.035676 4.684271 29 C 7.843589 3.617407 2.352822 4.949386 5.156978 30 C 6.931103 2.343744 3.610120 4.799675 4.716477 31 C 5.610744 1.354533 4.068748 3.687877 3.684015 32 H 8.004065 6.922249 6.827629 4.796025 3.125272 33 H 6.778774 3.415972 5.096017 4.317006 2.136106 34 H 4.101050 4.781559 5.739659 0.977851 3.246693 35 H 2.845502 2.292663 6.231234 3.357268 4.114676 36 H 2.448743 7.256435 10.606465 6.041846 6.850006 37 H 4.423625 8.745542 11.361459 6.575277 7.302134 38 H 6.770361 10.821809 12.674748 7.980889 8.810972 39 H 7.122468 9.755560 9.738067 5.796399 7.478928 40 H 4.926278 7.377198 7.954350 3.623190 5.631116 41 H 6.561191 4.513805 2.589674 2.250743 3.782265 42 H 8.877061 4.504802 2.597535 5.993739 6.126435 43 H 7.373267 2.555470 4.509985 5.769251 5.445813 44 H 4.151665 2.316259 6.157922 3.361806 2.072339 45 H 3.496619 3.845486 6.772846 2.721915 2.044254 46 H 4.208795 4.651897 5.471658 2.629843 5.188887 47 H 3.463763 4.389286 6.573073 3.945370 5.962498 48 H 4.611299 3.468073 4.882078 3.364857 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450128 6.443614 0.000000 9 N 9.191996 11.285808 7.632635 0.000000 10 C 1.321785 1.358185 5.746825 9.971524 0.000000 11 C 2.203600 1.322266 5.675264 11.354417 2.087132 12 C 2.434560 3.603242 3.376422 10.049544 3.473545 13 C 3.298534 4.421954 2.970838 10.012510 4.295787 14 C 4.611646 5.903358 2.477700 10.051606 5.733075 15 C 5.743409 6.944875 3.172307 10.365024 6.792024 16 C 4.715931 6.436307 1.304995 8.894183 5.989417 17 C 6.035493 8.042893 2.306719 7.760582 7.351293 18 C 5.249690 7.376249 1.378657 6.862565 6.556948 19 C 8.258428 10.409540 6.486787 1.163181 9.122574 20 C 5.640064 7.879840 2.462897 5.393197 6.865538 21 C 6.551566 8.803850 3.732640 4.832384 7.731836 22 C 7.276977 9.528776 4.877845 3.510261 8.350374 23 C 7.204023 9.418912 5.089920 2.592233 8.186524 24 C 6.382766 8.558267 4.252103 3.510965 7.368875 25 C 5.549549 7.751163 2.871183 4.833633 6.668378 26 C 4.025741 4.383105 4.427476 11.346585 4.661255 27 C 4.400386 4.501916 5.182646 11.510872 4.789637 28 C 5.486604 5.080462 6.532145 12.823990 5.637986 29 C 6.179180 5.532205 7.208578 13.916885 6.309573 30 C 5.919124 5.431480 6.690828 13.791374 6.212100 31 C 4.911346 4.876139 5.366192 12.572856 5.437266 32 H 2.101011 2.151116 6.367355 9.677923 1.081925 33 H 3.232455 2.149209 6.169134 12.297778 3.147015 34 H 3.259036 5.052411 1.909168 8.164062 4.405582 35 H 5.086672 6.132217 3.322115 10.948006 6.144752 36 H 6.905423 8.931118 3.350740 7.717312 8.204692 37 H 6.918003 9.122043 4.073492 5.635883 8.121033 38 H 8.106604 10.337667 5.835988 3.492965 9.147528 39 H 6.643708 8.709193 4.891973 3.494596 7.511396 40 H 5.140509 7.238549 2.525345 5.647573 6.237544 41 H 4.191269 4.574257 4.924602 10.701392 4.596528 42 H 7.127216 6.259264 8.281617 14.917962 7.135531 43 H 6.715943 6.098104 7.452817 14.705653 6.979598 44 H 3.262333 3.955779 4.086570 10.979610 4.118017 45 H 2.523954 4.187081 2.766765 9.224335 3.751691 46 H 5.647108 6.983157 2.990327 9.638423 6.682051 47 H 6.642247 7.932051 3.470387 10.546052 7.752099 48 H 6.087271 6.954637 4.179376 11.327149 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900471 3.918925 2.564087 1.534452 0.000000 16 C 5.454139 2.969517 2.522640 1.504326 2.481265 17 C 7.214215 4.789514 4.817900 3.915590 4.672662 18 C 6.679913 4.387726 4.270431 3.670836 4.346816 19 C 10.391935 8.972301 8.928732 8.920190 9.263470 20 C 7.398480 5.368950 5.283191 4.933639 5.478399 21 C 8.385237 6.411789 6.528673 6.146393 6.769188 22 C 9.267066 7.491981 7.595338 7.344705 7.885269 23 C 9.273083 7.683516 7.629579 7.543540 7.934337 24 C 8.390489 6.839757 6.598449 6.599149 6.872931 25 C 7.412221 5.641184 5.343164 5.237151 5.562518 26 C 3.318751 2.518393 1.525001 2.538000 2.998041 27 C 3.750026 3.587763 2.534549 3.622800 3.664445 28 C 4.414698 4.729558 3.809677 4.770187 4.655598 29 C 4.715143 5.089838 4.354474 5.125941 5.093828 30 C 4.373482 4.400056 3.851707 4.424454 4.634588 31 C 3.677639 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220393 6.637050 7.642811 33 H 1.081057 2.859019 3.599929 4.874423 5.924536 34 H 4.410039 2.664943 1.923682 2.471600 3.067168 35 H 4.907343 2.736546 2.168929 1.093389 2.154307 36 H 8.131556 5.747468 5.877197 4.951753 5.671779 37 H 8.624423 6.564682 6.820880 6.312932 7.046942 38 H 10.102326 8.352761 8.556908 8.275473 8.863716 39 H 8.643052 7.296976 6.939644 7.074881 7.214812 40 H 6.866496 5.155011 4.627432 4.613633 4.791171 41 H 4.043569 3.828277 2.726058 3.862698 3.817682 42 H 5.547871 6.138120 5.438361 6.176545 6.057203 43 H 5.015765 5.080937 4.701113 5.099687 5.347010 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089402 4.226982 2.788242 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882598 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740419 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206887 4.270345 1.429052 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486885 3.718496 1.402609 26 C 3.865302 6.247970 5.756491 10.291535 6.763583 27 C 4.872210 7.236516 6.551007 10.521236 7.366524 28 C 6.127007 8.529815 7.904014 11.855476 8.746311 29 C 6.579276 8.992526 8.553770 12.908697 9.547264 30 C 5.875334 8.224130 7.968029 12.731902 9.097778 31 C 4.534172 6.862467 6.616148 11.492466 7.770221 32 H 6.775218 7.952556 7.069770 8.922597 7.168510 33 H 5.731831 7.624300 7.225369 11.305271 8.091920 34 H 2.424963 4.174891 3.159768 7.100838 3.773439 35 H 2.119404 4.264480 4.333112 9.803024 5.702956 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829048 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187385 5.883512 4.634031 2.675948 3.408585 40 H 3.784230 4.035143 2.687722 4.592601 2.152537 41 H 4.888304 7.131446 6.270169 9.754738 6.898846 42 H 7.643389 10.059170 9.630046 13.925767 10.617331 43 H 6.521597 8.786902 8.671808 13.628014 9.876388 44 H 3.380709 5.140478 5.009550 9.886036 6.131317 45 H 2.556095 3.926740 3.539922 8.133374 4.485722 46 H 2.767021 4.796521 4.187920 8.574007 5.084246 47 H 2.690502 4.482198 4.395347 9.435555 5.581936 48 H 3.436352 5.706919 5.403329 10.241736 6.526339 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077972 9.032043 7.923392 6.713098 27 C 8.699041 9.606436 9.360530 8.138315 7.054118 28 C 10.082301 10.989705 10.719053 9.474687 8.415075 29 C 10.847264 11.854344 11.709786 10.519754 9.378718 30 C 10.332477 11.439679 11.458108 10.362628 9.132406 31 C 8.979023 10.110194 10.190368 9.147524 7.885503 32 H 7.943628 8.395263 8.128072 7.365121 6.854937 33 H 9.105229 10.071975 10.136113 9.237155 8.178850 34 H 5.104343 5.999791 5.847221 4.730704 3.536786 35 H 6.804391 8.074367 8.403292 7.546326 6.171304 36 H 2.932221 4.252799 5.275671 5.288828 4.291812 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248786 9.041555 8.664543 7.390563 6.407684 42 H 11.924359 12.920350 12.746742 11.536016 10.416955 43 H 11.065013 12.224412 12.325617 11.275715 10.012784 44 H 7.095793 8.254534 8.567904 7.791605 6.555219 45 H 5.426040 6.526875 6.826057 6.107609 4.917599 46 H 6.441027 7.428547 7.307736 6.150724 4.920187 47 H 6.779450 7.936119 8.091523 7.126708 5.814420 48 H 7.832110 8.935126 8.935178 7.822336 6.540120 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629889 5.619047 6.440052 7.202222 7.211415 33 H 3.172094 3.703066 4.116900 4.106676 3.623234 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302218 8.312807 9.601027 10.033281 9.220301 37 H 8.340923 9.144495 10.515086 11.166594 10.527325 38 H 10.056272 10.630389 12.016009 12.851368 12.390593 39 H 8.145721 8.175657 9.457378 10.594651 10.579501 40 H 5.894213 6.118600 7.456586 8.468941 8.314562 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994403 4.058952 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324189 3.653532 4.732295 5.436895 5.220208 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926551 4.232583 3.843514 31 32 33 34 35 31 C 0.000000 32 H 6.474607 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036656 4.986988 0.000000 35 H 2.835091 7.123749 4.777166 3.475618 0.000000 36 H 7.860571 8.756940 8.545815 5.217594 5.207685 37 H 9.150193 8.398897 9.278525 5.632667 6.818053 38 H 11.044898 9.150090 10.910368 7.023262 8.942720 39 H 9.442002 7.419379 9.515404 5.019774 8.084185 40 H 7.127359 6.491152 7.595192 2.753116 5.630438 41 H 3.369629 5.282289 4.264287 3.172369 4.523661 42 H 3.390745 7.983850 4.873777 6.933489 6.066398 43 H 2.136478 7.999719 4.121408 6.557029 4.578820 44 H 2.812319 5.156041 2.675532 3.644546 2.557505 45 H 4.109067 4.601949 3.786088 2.558157 3.022577 46 H 4.247110 7.425425 6.268202 2.646999 3.063004 47 H 4.426437 8.600800 6.839905 3.875613 2.512435 48 H 3.062676 7.887862 5.748540 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312345 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302770 4.960081 4.306718 0.000000 40 H 4.763964 4.301181 4.959073 2.472386 0.000000 41 H 8.208479 8.804970 10.087232 7.326287 5.427404 42 H 11.096038 12.249656 13.922748 11.569326 9.486846 43 H 9.734047 11.176877 13.144223 11.544625 9.236370 44 H 6.031441 7.107658 9.061859 8.306707 6.113757 45 H 4.832169 5.528368 7.345172 6.678935 4.606669 46 H 5.807450 6.876702 8.453536 6.377378 4.041527 47 H 5.372306 6.965119 8.864938 7.545339 5.158002 48 H 6.703056 8.112083 9.924217 8.087373 5.702729 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994783 4.537603 0.000000 45 H 4.566658 7.201652 6.089243 1.771889 0.000000 46 H 3.494571 6.391088 6.054793 4.766831 4.410027 47 H 4.896183 6.870494 5.981924 4.905972 4.824391 48 H 3.557189 5.128730 4.539439 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843596099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000021 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1616 1397. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 0.000000579 0.000000331 2 9 0.000000346 0.000001037 0.000000633 3 9 -0.000000336 0.000000406 -0.000000087 4 8 -0.000000056 -0.000000066 -0.000000139 5 7 0.000000483 -0.000000302 0.000000467 6 7 0.000000652 -0.000000437 0.000000201 7 7 0.000001179 -0.000000513 0.000000590 8 7 -0.000000125 -0.000000025 -0.000000264 9 7 -0.000000462 -0.000001975 -0.000001130 10 6 0.000000871 -0.000000595 0.000000180 11 6 0.000000829 -0.000000119 0.000000548 12 6 0.000000484 0.000000221 0.000000327 13 6 -0.000000014 0.000000353 0.000000156 14 6 -0.000000181 0.000000546 0.000000122 15 6 -0.000000574 0.000000841 -0.000000040 16 6 -0.000000145 0.000000460 0.000000149 17 6 -0.000000165 0.000000208 0.000000023 18 6 -0.000000152 0.000000010 -0.000000082 19 6 -0.000000326 -0.000001684 -0.000000888 20 6 -0.000000178 -0.000000520 -0.000000373 21 6 -0.000000102 -0.000000667 -0.000000290 22 6 -0.000000183 -0.000001068 -0.000000508 23 6 -0.000000285 -0.000001302 -0.000000709 24 6 -0.000000416 -0.000001085 -0.000000755 25 6 -0.000000407 -0.000000693 -0.000000593 26 6 -0.000000017 0.000000541 0.000000212 27 6 -0.000000157 0.000000360 0.000000059 28 6 -0.000000238 0.000000609 0.000000088 29 6 -0.000000031 0.000000916 0.000000337 30 6 0.000000113 0.000001074 0.000000559 31 6 0.000000086 0.000000906 0.000000446 32 1 0.000000879 -0.000001052 0.000000175 33 1 0.000000798 0.000000250 0.000000591 34 1 -0.000000122 -0.000000173 -0.000000088 35 1 -0.000000020 0.000000883 0.000000338 36 1 -0.000000024 0.000000173 0.000000048 37 1 0.000000081 -0.000000542 -0.000000153 38 1 -0.000000045 -0.000001202 -0.000000503 39 1 -0.000000571 -0.000001258 -0.000000917 40 1 -0.000000463 -0.000000569 -0.000000565 41 1 -0.000000279 0.000000098 -0.000000132 42 1 -0.000000087 0.000001073 0.000000379 43 1 0.000000223 0.000001361 0.000000701 44 1 0.000000582 0.000000452 0.000000588 45 1 0.000000479 0.000000028 0.000000323 46 1 -0.000000691 0.000000522 -0.000000255 47 1 -0.000000689 0.000000983 -0.000000076 48 1 -0.000000593 0.000000960 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001975 RMS 0.000000585 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 0.000000040 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= 4.82D-11 DEPred=-1.15D-11 R=-4.18D+00 Trust test=-4.18D+00 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00195 0.00255 0.00307 0.00398 0.00503 Eigenvalues --- 0.00797 0.00941 0.01213 0.01408 0.01622 Eigenvalues --- 0.01796 0.01908 0.02043 0.02068 0.02074 Eigenvalues --- 0.02129 0.02139 0.02171 0.02178 0.02183 Eigenvalues --- 0.02187 0.02202 0.02209 0.02217 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02295 0.02399 Eigenvalues --- 0.02480 0.02488 0.03085 0.04593 0.04618 Eigenvalues --- 0.04864 0.05090 0.05419 0.05538 0.05580 Eigenvalues --- 0.05759 0.05993 0.06421 0.06679 0.07035 Eigenvalues --- 0.07437 0.08537 0.08550 0.09788 0.12592 Eigenvalues --- 0.14936 0.15500 0.15801 0.15877 0.15951 Eigenvalues --- 0.15996 0.15999 0.16000 0.16003 0.16014 Eigenvalues --- 0.16023 0.16083 0.16155 0.16899 0.18448 Eigenvalues --- 0.18799 0.19335 0.20615 0.22006 0.22064 Eigenvalues --- 0.22472 0.22910 0.23096 0.23353 0.23841 Eigenvalues --- 0.24095 0.24566 0.24727 0.24881 0.24970 Eigenvalues --- 0.25067 0.25153 0.25807 0.25903 0.26882 Eigenvalues --- 0.27396 0.29074 0.29303 0.29455 0.30988 Eigenvalues --- 0.32236 0.33553 0.34418 0.34487 0.34537 Eigenvalues --- 0.34606 0.34722 0.34815 0.35062 0.35329 Eigenvalues --- 0.35414 0.35461 0.35474 0.35492 0.35517 Eigenvalues --- 0.35686 0.35920 0.35972 0.36396 0.36801 Eigenvalues --- 0.39647 0.40216 0.40856 0.41770 0.42326 Eigenvalues --- 0.42862 0.44003 0.45368 0.45676 0.46585 Eigenvalues --- 0.46712 0.46816 0.47353 0.47582 0.47680 Eigenvalues --- 0.48002 0.48271 0.49220 0.51316 0.52019 Eigenvalues --- 0.52248 0.53659 0.54491 0.56097 0.59204 Eigenvalues --- 0.62851 0.67561 1.25831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.71522709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95430771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84276 -0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.035215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979009 6.698545 2 9 0 -1.994853 10.816561 2.790160 3 9 0 2.389847 9.347506 -0.042771 4 8 0 1.083859 8.428609 4.478996 5 7 0 1.111223 11.213432 5.091374 6 7 0 2.123737 10.940272 5.942254 7 7 0 2.684233 12.647488 4.567204 8 7 0 -0.489079 7.380168 6.492153 9 7 0 3.766023 4.200587 11.973164 10 6 0 3.039607 11.825009 5.587941 11 6 0 1.462989 12.228896 4.281317 12 6 0 -0.109882 10.438927 5.113591 13 6 0 -0.053388 9.196322 4.181821 14 6 0 -1.352375 8.343996 4.379156 15 6 0 -1.368982 7.118757 3.455546 16 6 0 -1.474971 7.895325 5.809772 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863879 7.030633 7.772015 19 6 0 2.981161 4.682674 11.262830 20 6 0 0.123824 6.434242 8.682001 21 6 0 -0.110441 6.363671 10.063706 22 6 0 0.820122 5.787956 10.913041 23 6 0 2.016452 5.274530 10.390343 24 6 0 2.266087 5.346447 9.012746 25 6 0 1.325734 5.921564 8.172211 26 6 0 0.070942 9.646302 2.730033 27 6 0 1.187488 9.285897 1.973623 28 6 0 1.301708 9.710963 0.658684 29 6 0 0.337323 10.494429 0.043741 30 6 0 -0.781231 10.861123 0.785598 31 6 0 -0.893298 10.436210 2.099748 32 1 0 3.996165 11.881733 6.090279 33 1 0 0.807174 12.628759 3.520593 34 1 0 0.900366 7.982365 5.329520 35 1 0 -2.211016 8.978554 4.143421 36 1 0 -2.733789 7.069896 8.960446 37 1 0 -1.020545 6.777214 10.485570 38 1 0 0.630985 5.740812 11.980027 39 1 0 3.191157 4.949479 8.608510 40 1 0 1.514324 5.970451 7.105668 41 1 0 1.960581 8.673581 2.420553 42 1 0 0.460203 10.807767 -0.986858 43 1 0 -1.568152 11.472148 0.357352 44 1 0 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6.345605 9.526642 4.978048 5.926465 18 C 2.543279 6.358555 8.776418 4.073327 5.346277 19 C 8.189046 11.583239 12.244466 7.978232 9.177927 20 C 3.982950 7.642466 9.473311 4.750201 6.058730 21 C 4.699424 8.734054 10.830309 6.072833 7.052427 22 C 6.073968 9.959525 11.626017 6.959852 7.963187 23 C 6.764815 10.225823 11.206179 6.764759 8.010560 24 C 6.297196 9.316563 9.900818 5.608233 7.150691 25 C 4.981853 7.997110 8.964115 4.470303 6.127107 26 C 5.267686 2.375001 3.626988 2.359587 3.018943 27 C 6.424919 3.624495 2.348469 2.650015 3.666276 28 C 7.595266 4.078340 1.344689 4.035676 4.684276 29 C 7.843592 3.617407 2.352822 4.949385 5.156984 30 C 6.931108 2.343744 3.610120 4.799675 4.716483 31 C 5.610749 1.354533 4.068748 3.687877 3.684021 32 H 8.004064 6.922259 6.827655 4.796022 3.125272 33 H 6.778797 3.415984 5.095982 4.316984 2.136106 34 H 4.101051 4.781559 5.739658 0.977851 3.246686 35 H 2.845503 2.292664 6.231234 3.357268 4.114677 36 H 2.448742 7.256442 10.606464 6.041848 6.850017 37 H 4.423624 8.745566 11.361476 6.575298 7.302179 38 H 6.770360 10.821825 12.674759 7.980903 8.811001 39 H 7.122470 9.755539 9.738039 5.796372 7.478869 40 H 4.926281 7.377175 7.954321 3.623154 5.631050 41 H 6.561191 4.513804 2.589675 2.250742 3.782266 42 H 8.877063 4.504802 2.597535 5.993738 6.126442 43 H 7.373272 2.555470 4.509985 5.769250 5.445820 44 H 4.151687 2.316257 6.157919 3.361807 2.072340 45 H 3.496629 3.845482 6.772848 2.721918 2.044253 46 H 4.208788 4.651895 5.471651 2.629844 5.188884 47 H 3.463752 4.389285 6.573068 3.945370 5.962497 48 H 4.611292 3.468070 4.882074 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191971 11.285772 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971487 0.000000 11 C 2.203600 1.322266 5.675256 11.354392 2.087132 12 C 2.434560 3.603242 3.376422 10.049540 3.473545 13 C 3.298539 4.421949 2.970837 10.012507 4.295788 14 C 4.611646 5.903356 2.477700 10.051606 5.733073 15 C 5.743411 6.944868 3.172309 10.365028 6.792023 16 C 4.715926 6.436304 1.304995 8.894183 5.989411 17 C 6.035491 8.042900 2.306719 7.760583 7.351293 18 C 5.249681 7.376244 1.378657 6.862565 6.556937 19 C 8.258405 10.409507 6.486787 1.163181 9.122540 20 C 5.640051 7.879826 2.462897 5.393198 6.865520 21 C 6.551580 8.803868 3.732643 4.832384 7.731849 22 C 7.276985 9.528785 4.877848 3.510261 8.350379 23 C 7.204002 9.418885 5.089920 2.592233 8.186494 24 C 6.382717 8.558206 4.252100 3.510965 7.368812 25 C 5.549500 7.751106 2.871179 4.833634 6.668319 26 C 4.025753 4.383105 4.427475 11.346581 4.661264 27 C 4.400403 4.501911 5.182644 11.510866 4.789649 28 C 5.486624 5.080461 6.532143 12.823984 5.638002 29 C 6.179199 5.532212 7.208576 13.916880 6.309591 30 C 5.919139 5.431490 6.690827 13.791370 6.212116 31 C 4.911357 4.876148 5.366191 12.572852 5.437279 32 H 2.101011 2.151116 6.367339 9.677877 1.081925 33 H 3.232455 2.149209 6.169128 12.297757 3.147015 34 H 3.259033 5.052393 1.909166 8.164058 4.405570 35 H 5.086671 6.132221 3.322114 10.948006 6.144753 36 H 6.905422 8.931129 3.350740 7.717316 8.204694 37 H 6.918041 9.122091 4.073498 5.635882 8.121074 38 H 8.106627 10.337695 5.835991 3.492965 9.147551 39 H 6.643637 8.709103 4.891969 3.494597 7.511306 40 H 5.140432 7.238461 2.525337 5.647573 6.237455 41 H 4.191286 4.574246 4.924598 10.701386 4.596536 42 H 7.127235 6.259272 8.281616 14.917956 7.135551 43 H 6.715956 6.098119 7.452817 14.705649 6.979615 44 H 3.262331 3.955783 4.086575 10.979610 4.118018 45 H 2.523949 4.187082 2.766766 9.224335 3.751689 46 H 5.647111 6.983145 2.990330 9.638428 6.682046 47 H 6.642247 7.932046 3.470389 10.546057 7.752096 48 H 6.087277 6.954632 4.179378 11.327153 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969520 2.522641 1.504327 2.481264 17 C 7.214227 4.789526 4.817904 3.915590 4.672657 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391913 8.972298 8.928729 8.920190 9.263473 20 C 7.398473 5.368954 5.283191 4.933639 5.478399 21 C 8.385259 6.411813 6.528686 6.146397 6.769185 22 C 9.267079 7.492000 7.595348 7.344708 7.885267 23 C 9.273065 7.683515 7.629577 7.543540 7.934340 24 C 8.390441 6.839736 6.598435 6.599146 6.872939 25 C 7.412175 5.641163 5.343148 5.237147 5.562526 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750013 3.587764 2.534549 3.622799 3.664441 28 C 4.414688 4.729558 3.809677 4.770185 4.655594 29 C 4.715140 5.089838 4.354474 5.125940 5.093824 30 C 4.373486 4.400055 3.851707 4.424454 4.634584 31 C 3.677642 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642810 33 H 1.081057 2.859020 3.599918 4.874420 5.924525 34 H 4.410023 2.664943 1.923682 2.471601 3.067171 35 H 4.907347 2.736546 2.168929 1.093389 2.154307 36 H 8.131573 5.747482 5.877201 4.951752 5.671773 37 H 8.624473 6.564724 6.820904 6.312940 7.046935 38 H 10.102357 8.352791 8.556923 8.275477 8.863712 39 H 8.642979 7.296941 6.939620 7.074875 7.214823 40 H 6.866421 5.154968 4.627402 4.613626 4.791185 41 H 4.043551 3.828278 2.726058 3.862696 3.817679 42 H 5.547869 6.138120 5.438361 6.176545 6.057198 43 H 5.015773 5.080936 4.701112 5.099687 5.347007 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732536 4.178643 46 H 6.089389 4.226983 2.788240 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241325 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502870 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291531 6.763582 27 C 4.872209 7.236516 6.551006 10.521231 7.366522 28 C 6.127006 8.529815 7.904013 11.855471 8.746309 29 C 6.579275 8.992528 8.553770 12.908692 9.547262 30 C 5.875335 8.224133 7.968030 12.731898 9.097778 31 C 4.534173 6.862471 6.616150 11.492463 7.770221 32 H 6.775209 7.952550 7.069755 8.922555 7.168487 33 H 5.731834 7.624319 7.225373 11.305252 8.091918 34 H 2.424963 4.174892 3.159769 7.100834 3.773438 35 H 2.119404 4.264481 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675948 3.408586 40 H 3.784226 4.035149 2.687723 4.592601 2.152538 41 H 4.888302 7.131444 6.270166 9.754731 6.898843 42 H 7.643389 10.059172 9.630045 13.925762 10.617329 43 H 6.521598 8.786907 8.671810 13.628011 9.876389 44 H 3.380718 5.140498 5.009562 9.886037 6.131325 45 H 2.556096 3.926753 3.539930 8.133375 4.485728 46 H 2.767020 4.796516 4.187920 8.574011 5.084247 47 H 2.690501 4.482190 4.395345 9.435560 5.581936 48 H 3.436352 5.706915 5.403328 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077980 9.032041 7.923377 6.713083 27 C 8.699050 9.606443 9.360525 8.138299 7.054101 28 C 10.082310 10.989712 10.719049 9.474671 8.415059 29 C 10.847273 11.854352 11.709782 10.519739 9.378703 30 C 10.332489 11.439688 11.458106 10.362614 9.132393 31 C 8.979035 10.110204 10.190366 9.147511 7.885490 32 H 7.943635 8.395261 8.128035 7.365050 6.854872 33 H 9.105255 10.071993 10.136099 9.237113 8.178809 34 H 5.104353 5.999798 5.847218 4.730689 3.536769 35 H 6.804395 8.074371 8.403292 7.546322 6.171299 36 H 2.932217 4.252797 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248793 9.041561 8.664538 7.390545 6.407667 42 H 11.924369 12.920357 12.746738 11.536001 10.416941 43 H 11.065025 12.224421 12.325615 11.275702 10.012771 44 H 7.095822 8.254557 8.567908 7.791590 6.555203 45 H 5.426068 6.526897 6.826060 6.107592 4.917580 46 H 6.441023 7.428545 7.307740 6.150734 4.920198 47 H 6.779440 7.936112 8.091527 7.126722 5.814434 48 H 7.832108 8.935126 8.935181 7.822342 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629900 5.619064 6.440075 7.202246 7.211435 33 H 3.172076 3.703036 4.116870 4.106655 3.623225 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059573 4.106498 36 H 7.302221 8.312808 9.601027 10.033283 9.220305 37 H 8.340945 9.144515 10.515105 11.166614 10.527347 38 H 10.056286 10.630402 12.016022 12.851382 12.390609 39 H 8.145697 8.175631 9.457351 10.594626 10.579478 40 H 5.894185 6.118569 7.456557 8.468915 8.314537 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994399 4.058947 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324185 3.653526 4.732289 5.436889 5.220203 47 H 4.007456 4.726534 5.637322 5.957366 5.402894 48 H 2.666444 3.192163 3.926547 4.232578 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474621 0.000000 33 H 3.117318 4.163051 0.000000 34 H 4.435089 5.036645 4.986971 0.000000 35 H 2.835092 7.123749 4.777172 3.475618 0.000000 36 H 7.860576 8.756935 8.545839 5.217596 5.207686 37 H 9.150216 8.398933 9.278580 5.632685 6.818062 38 H 11.044914 9.150109 10.910403 7.023274 8.942725 39 H 9.441980 7.419277 9.515336 5.019751 8.084178 40 H 7.127334 6.491056 7.595123 2.753079 5.630431 41 H 3.369629 5.282303 4.264254 3.172368 4.523660 42 H 3.390745 7.983877 4.873757 6.933488 6.066398 43 H 2.136478 7.999740 4.121409 6.557029 4.578822 44 H 2.812316 5.156040 2.675542 3.644548 2.557509 45 H 4.109064 4.601945 3.786093 2.558160 3.022572 46 H 4.247106 7.425422 6.268184 2.647002 3.063004 47 H 4.426435 8.600797 6.839899 3.875615 2.512435 48 H 3.062672 7.887866 5.748526 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312331 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302778 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208477 8.804988 10.087244 7.326258 5.427371 42 H 11.096040 12.249676 13.922762 11.569301 9.486821 43 H 9.734052 11.176900 13.144238 11.544603 9.236347 44 H 6.031462 7.107706 9.061893 8.306677 6.113722 45 H 4.832183 5.528415 7.345205 6.678904 4.606629 46 H 5.807444 6.876694 8.453531 6.377393 4.041546 47 H 5.372295 6.965102 8.864926 7.545359 5.158029 48 H 6.703050 8.112080 9.924215 8.087382 5.702740 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994779 4.537599 0.000000 45 H 4.566660 7.201652 6.089240 1.771889 0.000000 46 H 3.494565 6.391082 6.054789 4.766833 4.410028 47 H 4.896179 6.870491 5.981922 4.905976 4.824390 48 H 3.557187 5.128726 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293910 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846528910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000019 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2563. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2421 1731. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000061 0.000000652 0.000000227 2 9 0.000000286 0.000001052 0.000000629 3 9 -0.000000366 0.000000433 -0.000000075 4 8 -0.000000126 -0.000000003 -0.000000179 5 7 0.000000684 0.000000030 0.000000256 6 7 0.000000803 -0.000000668 0.000000384 7 7 0.000000752 -0.000000471 0.000000378 8 7 -0.000000258 0.000000103 -0.000000024 9 7 -0.000000477 -0.000001965 -0.000001142 10 6 0.000000803 -0.000000761 0.000000286 11 6 0.000000880 0.000000022 0.000000515 12 6 0.000000437 0.000000042 0.000000365 13 6 0.000000097 0.000000377 0.000000151 14 6 -0.000000143 0.000000591 0.000000178 15 6 -0.000000568 0.000000746 -0.000000065 16 6 -0.000000086 0.000000360 -0.000000007 17 6 0.000000042 0.000000242 -0.000000002 18 6 -0.000000129 -0.000000249 -0.000000018 19 6 -0.000000094 -0.000001849 -0.000000677 20 6 -0.000000206 -0.000000472 -0.000000305 21 6 -0.000000085 -0.000000653 -0.000000489 22 6 -0.000000231 -0.000000979 -0.000000486 23 6 -0.000000470 -0.000001192 -0.000000808 24 6 -0.000000469 -0.000001091 -0.000000962 25 6 -0.000000434 -0.000000698 -0.000000504 26 6 0.000000036 0.000000522 0.000000227 27 6 -0.000000135 0.000000383 -0.000000000 28 6 -0.000000222 0.000000565 0.000000152 29 6 -0.000000049 0.000000935 0.000000328 30 6 0.000000131 0.000001086 0.000000477 31 6 0.000000123 0.000000916 0.000000457 32 1 0.000000937 -0.000001043 0.000000207 33 1 0.000000875 0.000000190 0.000000715 34 1 -0.000000221 -0.000000107 -0.000000086 35 1 -0.000000013 0.000000901 0.000000340 36 1 0.000000025 0.000000186 0.000000085 37 1 0.000000097 -0.000000492 -0.000000152 38 1 0.000000001 -0.000001190 -0.000000468 39 1 -0.000000565 -0.000001315 -0.000000885 40 1 -0.000000494 -0.000000620 -0.000000544 41 1 -0.000000285 0.000000120 -0.000000146 42 1 -0.000000086 0.000001071 0.000000386 43 1 0.000000216 0.000001361 0.000000706 44 1 0.000000600 0.000000425 0.000000544 45 1 0.000000473 0.000000053 0.000000382 46 1 -0.000000714 0.000000530 -0.000000267 47 1 -0.000000711 0.000000963 -0.000000080 48 1 -0.000000600 0.000000960 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000056 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= -2.27D-12 DEPred=-1.04D-11 R= 2.20D-01 Trust test= 2.20D-01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00193 0.00272 0.00301 0.00398 0.00458 Eigenvalues --- 0.00805 0.00947 0.01244 0.01396 0.01624 Eigenvalues --- 0.01795 0.01911 0.02045 0.02068 0.02075 Eigenvalues --- 0.02128 0.02140 0.02171 0.02178 0.02184 Eigenvalues --- 0.02187 0.02202 0.02209 0.02218 0.02229 Eigenvalues --- 0.02236 0.02254 0.02263 0.02295 0.02402 Eigenvalues --- 0.02479 0.02489 0.03092 0.04608 0.04614 Eigenvalues --- 0.04909 0.05093 0.05405 0.05539 0.05581 Eigenvalues --- 0.05723 0.06012 0.06467 0.06682 0.07025 Eigenvalues --- 0.07430 0.08540 0.08550 0.09806 0.12584 Eigenvalues --- 0.14910 0.15503 0.15815 0.15899 0.15952 Eigenvalues --- 0.15996 0.16000 0.16001 0.16003 0.16013 Eigenvalues --- 0.16022 0.16089 0.16152 0.16890 0.18524 Eigenvalues --- 0.18863 0.19324 0.20651 0.22026 0.22109 Eigenvalues --- 0.22546 0.22909 0.23084 0.23336 0.23830 Eigenvalues --- 0.24085 0.24593 0.24728 0.24874 0.24969 Eigenvalues --- 0.25069 0.25137 0.25802 0.25913 0.26859 Eigenvalues --- 0.27398 0.29052 0.29295 0.29454 0.30987 Eigenvalues --- 0.32252 0.33543 0.34434 0.34489 0.34537 Eigenvalues --- 0.34635 0.34719 0.34815 0.35082 0.35329 Eigenvalues --- 0.35414 0.35462 0.35474 0.35492 0.35516 Eigenvalues --- 0.35687 0.35911 0.35971 0.36403 0.36808 Eigenvalues --- 0.39653 0.40236 0.40987 0.41796 0.42327 Eigenvalues --- 0.42872 0.44044 0.45370 0.45665 0.46575 Eigenvalues --- 0.46749 0.46817 0.47364 0.47582 0.47678 Eigenvalues --- 0.48001 0.48286 0.49233 0.51366 0.51955 Eigenvalues --- 0.52271 0.53659 0.54466 0.56073 0.59212 Eigenvalues --- 0.62811 0.67593 1.25886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.61930524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93471642D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84277 0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 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2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 -0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 -0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 0.00000 0.00000 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-0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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=-2.186696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965421 7.979020 6.698545 2 9 0 -1.994853 10.816550 2.790158 3 9 0 2.389863 9.347526 -0.042764 4 8 0 1.083866 8.428608 4.478997 5 7 0 1.111211 11.213440 5.091373 6 7 0 2.123739 10.940279 5.942234 7 7 0 2.684192 12.647529 4.567209 8 7 0 -0.489076 7.380157 6.492149 9 7 0 3.766008 4.200559 11.973165 10 6 0 3.039592 11.825037 5.587926 11 6 0 1.462951 12.228924 4.281329 12 6 0 -0.109885 10.438920 5.113594 13 6 0 -0.053384 9.196318 4.181821 14 6 0 -1.352367 8.343986 4.379151 15 6 0 -1.368966 7.118746 3.455543 16 6 0 -1.474965 7.895317 5.809768 17 6 0 -2.183583 7.277636 8.053906 18 6 0 -0.863874 7.030633 7.772014 19 6 0 2.981150 4.682651 11.262831 20 6 0 0.123826 6.434238 8.682000 21 6 0 -0.110414 6.363723 10.063712 22 6 0 0.820144 5.788002 10.913048 23 6 0 2.016445 5.274515 10.390344 24 6 0 2.266055 5.346376 9.012739 25 6 0 1.325707 5.921500 8.172203 26 6 0 0.070948 9.646302 2.730034 27 6 0 1.187499 9.285905 1.973626 28 6 0 1.301720 9.710975 0.658688 29 6 0 0.337332 10.494436 0.043745 30 6 0 -0.781226 10.861122 0.785599 31 6 0 -0.893294 10.436206 2.099748 32 1 0 3.996155 11.881766 6.090253 33 1 0 0.807119 12.628790 3.520621 34 1 0 0.900372 7.982360 5.329518 35 1 0 -2.211010 8.978540 4.143413 36 1 0 -2.733779 7.069917 8.960451 37 1 0 -1.020494 6.777316 10.485580 38 1 0 0.631028 5.740903 11.980040 39 1 0 3.191103 4.949360 8.608498 40 1 0 1.514277 5.970345 7.105655 41 1 0 1.960593 8.673592 2.420557 42 1 0 0.460213 10.807777 -0.986853 43 1 0 -1.568149 11.472145 0.357352 44 1 0 -0.941394 11.088177 4.835030 45 1 0 -0.252762 10.114975 6.145853 46 1 0 -0.488791 6.497075 3.635192 47 1 0 -2.263924 6.518192 3.637241 48 1 0 -1.370853 7.426646 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926365 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639531 4.246523 4.795453 0.000000 5 N 5.446412 3.885967 5.610343 2.851497 0.000000 6 N 5.936381 5.187841 6.199024 3.087214 1.350480 7 N 7.632542 5.329527 5.677016 4.513105 2.192174 8 N 2.556075 5.270759 7.407018 2.761553 4.383737 9 N 9.349359 12.699861 13.144109 9.012926 10.177795 10 C 7.217028 5.847238 6.185862 4.073121 2.083091 11 C 6.596597 4.021790 5.278201 3.824288 1.345771 12 C 4.088675 3.015636 5.833345 2.422624 1.446184 13 C 4.036791 2.886378 4.882565 1.403933 2.500469 14 C 2.848637 3.008531 5.879177 2.439746 3.848407 15 C 3.715617 3.808967 5.597714 2.963036 5.059025 16 C 1.737351 4.233430 7.162258 2.933081 4.267826 17 C 1.714705 6.345595 9.526644 4.978045 5.926452 18 C 2.543279 6.358551 8.776421 4.073326 5.346277 19 C 8.189045 11.583243 12.244475 7.978238 9.177950 20 C 3.982949 7.642464 9.473315 4.750202 6.058738 21 C 4.699425 8.734035 10.830297 6.072816 7.052395 22 C 6.073969 9.959510 11.626008 6.959839 7.963165 23 C 6.764814 10.225825 11.206186 6.764764 8.010579 24 C 6.297194 9.316580 9.900842 5.608257 7.150749 25 C 4.981850 7.997127 8.964138 4.470330 6.127165 26 C 5.267680 2.375001 3.626988 2.359587 3.018938 27 C 6.424917 3.624495 2.348469 2.650016 3.666272 28 C 7.595264 4.078340 1.344689 4.035677 4.684270 29 C 7.843588 3.617407 2.352822 4.949386 5.156976 30 C 6.931101 2.343744 3.610120 4.799675 4.716474 31 C 5.610741 1.354533 4.068747 3.687877 3.684013 32 H 8.004061 6.922246 6.827623 4.796026 3.125272 33 H 6.778763 3.415969 5.096027 4.317013 2.136106 34 H 4.101049 4.781559 5.739659 0.977851 3.246697 35 H 2.845501 2.292663 6.231233 3.357268 4.114676 36 H 2.448743 7.256431 10.606465 6.041844 6.850000 37 H 4.423625 8.745530 11.361450 6.575266 7.302111 38 H 6.770362 10.821801 12.674741 7.980881 8.810958 39 H 7.122467 9.755570 9.738079 5.796412 7.478958 40 H 4.926276 7.377208 7.954363 3.623209 5.631149 41 H 6.561191 4.513805 2.589674 2.250743 3.782265 42 H 8.877059 4.504802 2.597535 5.993739 6.126433 43 H 7.373264 2.555470 4.509985 5.769251 5.445810 44 H 4.151654 2.316259 6.157923 3.361806 2.072339 45 H 3.496611 3.845487 6.772845 2.721914 2.044254 46 H 4.208799 4.651899 5.471662 2.629844 5.188888 47 H 3.463770 4.389286 6.573074 3.945370 5.962498 48 H 4.611302 3.468076 4.882079 3.364856 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450133 6.443619 0.000000 9 N 9.192007 11.285823 7.632635 0.000000 10 C 1.321785 1.358185 5.746831 9.971540 0.000000 11 C 2.203600 1.322266 5.675269 11.354429 2.087132 12 C 2.434560 3.603242 3.376423 10.049548 3.473545 13 C 3.298533 4.421957 2.970839 10.012512 4.295788 14 C 4.611647 5.903360 2.477700 10.051606 5.733076 15 C 5.743408 6.944878 3.172305 10.365021 6.792026 16 C 4.715932 6.436308 1.304995 8.894183 5.989419 17 C 6.035491 8.042888 2.306719 7.760581 7.351291 18 C 5.249692 7.376250 1.378657 6.862565 6.556950 19 C 8.258439 10.409554 6.486788 1.163181 9.122589 20 C 5.640069 7.879845 2.462897 5.393198 6.865544 21 C 6.551556 8.803839 3.732638 4.832384 7.731827 22 C 7.276971 9.528770 4.877844 3.510262 8.350369 23 C 7.204032 9.418924 5.089920 2.592233 8.186537 24 C 6.382790 8.558295 4.252104 3.510965 7.368904 25 C 5.549574 7.751189 2.871184 4.833634 6.668406 26 C 4.025737 4.383106 4.427477 11.346588 4.661253 27 C 4.400381 4.501920 5.182647 11.510874 4.789635 28 C 5.486599 5.080464 6.532145 12.823992 5.637982 29 C 6.179175 5.532205 7.208578 13.916888 6.309568 30 C 5.919120 5.431477 6.690828 13.791376 6.212095 31 C 4.911342 4.876138 5.366192 12.572858 5.437263 32 H 2.101011 2.151116 6.367362 9.677942 1.081925 33 H 3.232455 2.149209 6.169137 12.297788 3.147015 34 H 3.259039 5.052418 1.909168 8.164064 4.405587 35 H 5.086672 6.132217 3.322115 10.948007 6.144753 36 H 6.905420 8.931110 3.350740 7.717311 8.204687 37 H 6.917980 9.122017 4.073489 5.635884 8.121009 38 H 8.106590 10.337651 5.835987 3.492965 9.147513 39 H 6.643745 8.709236 4.891975 3.494596 7.511441 40 H 5.140549 7.238590 2.525347 5.647574 6.237588 41 H 4.191264 4.574263 4.924603 10.701395 4.596528 42 H 7.127210 6.259263 8.281618 14.917965 7.135526 43 H 6.715939 6.098101 7.452818 14.705655 6.979593 44 H 3.262333 3.955778 4.086569 10.979612 4.118017 45 H 2.523955 4.187080 2.766766 9.224338 3.751691 46 H 5.647108 6.983163 2.990324 9.638418 6.682053 47 H 6.642247 7.932053 3.470385 10.546048 7.752100 48 H 6.087269 6.954639 4.179374 11.327146 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392030 1.554173 0.000000 14 C 4.798784 2.543996 1.566131 0.000000 15 C 5.900474 3.918925 2.564087 1.534452 0.000000 16 C 5.454138 2.969515 2.522640 1.504326 2.481265 17 C 7.214209 4.789508 4.817898 3.915590 4.672665 18 C 6.679912 4.387724 4.270430 3.670836 4.346815 19 C 10.391946 8.972304 8.928734 8.920190 9.263467 20 C 7.398483 5.368950 5.283191 4.933639 5.478397 21 C 8.385226 6.411778 6.528667 6.146391 6.769189 22 C 9.267058 7.491973 7.595334 7.344703 7.885269 23 C 9.273091 7.683518 7.629580 7.543539 7.934334 24 C 8.390512 6.839768 6.598456 6.599150 6.872925 25 C 7.412242 5.641197 5.343171 5.237152 5.562512 26 C 3.318754 2.518393 1.525001 2.538000 2.998042 27 C 3.750031 3.587763 2.534549 3.622801 3.664446 28 C 4.414702 4.729558 3.809677 4.770187 4.655599 29 C 4.715144 5.089838 4.354474 5.125941 5.093830 30 C 4.373482 4.400056 3.851707 4.424454 4.634589 31 C 3.677638 3.114001 2.564722 3.127909 3.615244 32 H 3.132067 4.460407 5.220393 6.637051 7.642812 33 H 1.081057 2.859019 3.599933 4.874424 5.924540 34 H 4.410045 2.664944 1.923682 2.471599 3.067166 35 H 4.907342 2.736547 2.168929 1.093389 2.154307 36 H 8.131548 5.747461 5.877194 4.951753 5.671783 37 H 8.624398 6.564662 6.820869 6.312928 7.046945 38 H 10.102310 8.352748 8.556900 8.275470 8.863717 39 H 8.643087 7.296996 6.939655 7.074883 7.214804 40 H 6.866532 5.155033 4.627447 4.613636 4.791161 41 H 4.043576 3.828277 2.726059 3.862698 3.817683 42 H 5.547872 6.138120 5.438361 6.176546 6.057204 43 H 5.015763 5.080937 4.701112 5.099687 5.347012 44 H 2.718228 1.091119 2.189606 2.811993 4.224001 45 H 3.299833 1.091289 2.177408 2.732538 4.178644 46 H 6.089407 4.226983 2.788242 2.170327 1.092454 47 H 6.849592 4.710797 3.515027 2.171380 1.092991 48 H 5.882601 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433070 0.000000 18 C 2.229690 1.371898 0.000000 19 C 7.740419 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722692 3.028628 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327735 5.206887 4.270345 1.429053 2.800965 24 C 5.545391 4.944533 3.764649 2.452510 2.425280 25 C 4.161829 3.764069 2.486884 3.718497 1.402609 26 C 3.865302 6.247969 5.756490 10.291537 6.763583 27 C 4.872211 7.236515 6.551007 10.521239 7.366525 28 C 6.127007 8.529814 7.904014 11.855479 8.746312 29 C 6.579275 8.992525 8.553769 12.908699 9.547264 30 C 5.875334 8.224128 7.968028 12.731904 9.097778 31 C 4.534171 6.862465 6.616147 11.492468 7.770221 32 H 6.775220 7.952554 7.069774 8.922615 7.168518 33 H 5.731830 7.624293 7.225367 11.305280 8.091922 34 H 2.424962 4.174890 3.159768 7.100840 3.773439 35 H 2.119404 4.264480 4.333112 9.803025 5.702956 36 H 3.491805 1.080595 2.215958 6.607602 2.940668 37 H 4.829046 2.741556 2.729861 4.583110 2.163346 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187386 5.883510 4.634031 2.675948 3.408586 40 H 3.784231 4.035140 2.687721 4.592602 2.152537 41 H 4.888305 7.131446 6.270169 9.754740 6.898847 42 H 7.643389 10.059169 9.630045 13.925769 10.617331 43 H 6.521596 8.786900 8.671807 13.628016 9.876388 44 H 3.380705 5.140470 5.009546 9.886038 6.131315 45 H 2.556094 3.926733 3.539919 8.133376 4.485720 46 H 2.767020 4.796523 4.187919 8.574002 5.084243 47 H 2.690503 4.482203 4.395348 9.435552 5.581935 48 H 3.436352 5.706921 5.403328 10.241733 6.526338 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790547 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036856 9.077968 9.032045 7.923398 6.713105 27 C 8.699036 9.606432 9.360531 8.138322 7.054125 28 C 10.082296 10.989701 10.719055 9.474694 8.415082 29 C 10.847258 11.854340 11.709787 10.519760 9.378724 30 C 10.332472 11.439675 11.458109 10.362634 9.132412 31 C 8.979017 10.110190 10.190369 9.147530 7.885509 32 H 7.943619 8.395258 8.128087 7.365154 6.854968 33 H 9.105217 10.071967 10.136120 9.237176 8.178869 34 H 5.104338 5.999788 5.847222 4.730711 3.536794 35 H 6.804389 8.074366 8.403293 7.546328 6.171306 36 H 2.932224 4.252800 5.275670 5.288825 4.291809 37 H 1.085023 2.132937 3.389761 3.875340 3.404231 38 H 2.147081 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248781 9.041552 8.664545 7.390571 6.407693 42 H 11.924354 12.920346 12.746743 11.536022 10.416962 43 H 11.065007 12.224407 12.325618 11.275721 10.012790 44 H 7.095781 8.254525 8.567905 7.791615 6.555229 45 H 5.426028 6.526866 6.826058 6.107620 4.917611 46 H 6.441027 7.428546 7.307732 6.150716 4.920179 47 H 6.779454 7.936122 8.091520 7.126699 5.814411 48 H 7.832110 8.935126 8.935175 7.822330 6.540115 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629886 5.619044 6.440047 7.202217 7.211410 33 H 3.172099 3.703075 4.116909 4.106682 3.623236 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059572 4.106497 36 H 7.302216 8.312806 9.601026 10.033280 9.220299 37 H 8.340912 9.144485 10.515076 11.166583 10.527314 38 H 10.056264 10.630382 12.016002 12.851361 12.390586 39 H 8.145733 8.175670 9.457390 10.594662 10.579512 40 H 5.894227 6.118614 7.456599 8.468953 8.314574 41 H 2.147720 1.082751 2.148129 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744968 3.995998 4.936605 4.994405 4.058953 45 H 3.462984 4.491011 5.717395 6.142306 5.437677 46 H 3.324191 3.653535 4.732299 5.436898 5.220211 47 H 4.007459 4.726539 5.637327 5.957371 5.402897 48 H 2.666447 3.192166 3.926552 4.232584 3.843516 31 32 33 34 35 31 C 0.000000 32 H 6.474603 0.000000 33 H 3.117325 4.163051 0.000000 34 H 4.435089 5.036661 4.986995 0.000000 35 H 2.835090 7.123749 4.777165 3.475618 0.000000 36 H 7.860569 8.756936 8.545805 5.217593 5.207685 37 H 9.150182 8.398873 9.278500 5.632657 6.818049 38 H 11.044891 9.150075 10.910352 7.023256 8.942718 39 H 9.442013 7.419429 9.515436 5.019786 8.084188 40 H 7.127371 6.491198 7.595224 2.753134 5.630442 41 H 3.369629 5.282287 4.264298 3.172369 4.523660 42 H 3.390745 7.983844 4.873783 6.933488 6.066397 43 H 2.136478 7.999714 4.121408 6.557028 4.578820 44 H 2.812320 5.156041 2.675530 3.644546 2.557504 45 H 4.109067 4.601949 3.786087 2.558157 3.022579 46 H 4.247113 7.425427 6.268209 2.646996 3.063004 47 H 4.426438 8.600801 6.839907 3.875611 2.512434 48 H 3.062678 7.887861 5.748545 3.742687 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312353 0.000000 38 H 4.712337 2.456642 0.000000 39 H 6.302766 4.960081 4.306718 0.000000 40 H 4.763959 4.301181 4.959073 2.472386 0.000000 41 H 8.208479 8.804961 10.087226 7.326300 5.427419 42 H 11.096037 12.249646 13.922741 11.569337 9.486858 43 H 9.734044 11.176866 13.144215 11.544635 9.236381 44 H 6.031431 7.107636 9.061845 8.306724 6.113776 45 H 4.832162 5.528346 7.345158 6.678953 4.606691 46 H 5.807453 6.876704 8.453537 6.377367 4.041514 47 H 5.372312 6.965128 8.864944 7.545326 5.157987 48 H 6.703059 8.112085 9.924218 8.087366 5.702721 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481231 5.994785 4.537604 0.000000 45 H 4.566657 7.201652 6.089243 1.771889 0.000000 46 H 3.494574 6.391092 6.054796 4.766831 4.410026 47 H 4.896184 6.870495 5.981924 4.905971 4.824392 48 H 3.557189 5.128732 4.539441 4.414295 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722097 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1842154624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000026 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 483. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2097 282. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2255 201. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000023 0.000000559 0.000000383 2 9 0.000000369 0.000001022 0.000000608 3 9 -0.000000305 0.000000394 -0.000000115 4 8 -0.000000041 -0.000000071 -0.000000225 5 7 0.000000586 -0.000000259 0.000000518 6 7 0.000000559 -0.000000400 0.000000165 7 7 0.000001239 -0.000000425 0.000000450 8 7 -0.000000148 0.000000005 -0.000000275 9 7 -0.000000457 -0.000001985 -0.000001128 10 6 0.000000805 -0.000000718 0.000000262 11 6 0.000000671 -0.000000238 0.000000611 12 6 0.000000605 0.000000225 0.000000291 13 6 -0.000000003 0.000000460 0.000000160 14 6 -0.000000190 0.000000447 0.000000093 15 6 -0.000000584 0.000000874 -0.000000024 16 6 -0.000000118 0.000000442 0.000000194 17 6 -0.000000160 0.000000258 -0.000000022 18 6 -0.000000144 -0.000000011 -0.000000094 19 6 -0.000000466 -0.000001580 -0.000001016 20 6 -0.000000180 -0.000000504 -0.000000426 21 6 -0.000000066 -0.000000686 -0.000000255 22 6 -0.000000039 -0.000001136 -0.000000559 23 6 -0.000000282 -0.000001312 -0.000000686 24 6 -0.000000452 -0.000001078 -0.000000614 25 6 -0.000000364 -0.000000715 -0.000000564 26 6 0.000000015 0.000000519 0.000000218 27 6 -0.000000160 0.000000345 0.000000088 28 6 -0.000000291 0.000000628 0.000000100 29 6 -0.000000002 0.000000911 0.000000315 30 6 0.000000097 0.000001068 0.000000612 31 6 0.000000048 0.000000932 0.000000426 32 1 0.000000923 -0.000001036 0.000000188 33 1 0.000000825 0.000000277 0.000000596 34 1 -0.000000131 -0.000000201 -0.000000012 35 1 -0.000000025 0.000000902 0.000000342 36 1 -0.000000044 0.000000159 0.000000061 37 1 0.000000054 -0.000000552 -0.000000143 38 1 -0.000000059 -0.000001208 -0.000000532 39 1 -0.000000589 -0.000001237 -0.000000915 40 1 -0.000000452 -0.000000565 -0.000000569 41 1 -0.000000290 0.000000100 -0.000000125 42 1 -0.000000087 0.000001072 0.000000378 43 1 0.000000222 0.000001362 0.000000696 44 1 0.000000585 0.000000448 0.000000603 45 1 0.000000467 0.000000048 0.000000305 46 1 -0.000000685 0.000000530 -0.000000253 47 1 -0.000000689 0.000000973 -0.000000082 48 1 -0.000000593 0.000000957 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001985 RMS 0.000000587 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 0.000000057 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 44 DE= -1.86D-11 DEPred=-2.19D-11 R= 8.53D-01 Trust test= 8.53D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00196 0.00255 0.00307 0.00398 0.00503 Eigenvalues --- 0.00796 0.00941 0.01209 0.01414 0.01621 Eigenvalues --- 0.01796 0.01909 0.02043 0.02068 0.02073 Eigenvalues --- 0.02129 0.02139 0.02171 0.02177 0.02183 Eigenvalues --- 0.02188 0.02202 0.02209 0.02219 0.02229 Eigenvalues --- 0.02236 0.02253 0.02263 0.02296 0.02398 Eigenvalues --- 0.02479 0.02488 0.03086 0.04591 0.04620 Eigenvalues --- 0.04861 0.05090 0.05423 0.05539 0.05579 Eigenvalues --- 0.05762 0.05999 0.06425 0.06685 0.07039 Eigenvalues --- 0.07431 0.08535 0.08552 0.09787 0.12587 Eigenvalues --- 0.14935 0.15496 0.15801 0.15881 0.15951 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16013 Eigenvalues --- 0.16022 0.16087 0.16158 0.16900 0.18450 Eigenvalues --- 0.18787 0.19319 0.20583 0.21998 0.22056 Eigenvalues --- 0.22445 0.22906 0.23072 0.23353 0.23833 Eigenvalues --- 0.24076 0.24576 0.24729 0.24870 0.24970 Eigenvalues --- 0.25069 0.25142 0.25806 0.25909 0.26859 Eigenvalues --- 0.27381 0.29087 0.29310 0.29460 0.31007 Eigenvalues --- 0.32229 0.33550 0.34414 0.34487 0.34534 Eigenvalues --- 0.34599 0.34719 0.34814 0.35089 0.35329 Eigenvalues --- 0.35414 0.35462 0.35473 0.35492 0.35523 Eigenvalues --- 0.35686 0.35928 0.35970 0.36384 0.36800 Eigenvalues --- 0.39647 0.40225 0.40891 0.41790 0.42326 Eigenvalues --- 0.42854 0.43993 0.45367 0.45668 0.46580 Eigenvalues --- 0.46714 0.46817 0.47349 0.47590 0.47678 Eigenvalues --- 0.48001 0.48306 0.49228 0.51249 0.51913 Eigenvalues --- 0.52221 0.53650 0.54426 0.56083 0.59209 Eigenvalues --- 0.62902 0.67528 1.25858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-6.32840760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95640207D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84276 -0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89620 0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09361 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 -0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A79 2.11917 -0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 -0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14783 -0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00001 -0.00001 3.11677 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 -0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13262 0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11410 0.00000 0.00000 0.00001 0.00001 -3.11409 D13 0.03885 0.00000 0.00000 0.00001 0.00001 0.03886 D14 -1.55657 -0.00000 0.00000 -0.00002 -0.00002 -1.55659 D15 2.58039 -0.00000 0.00000 -0.00002 -0.00002 2.58037 D16 0.54179 -0.00000 0.00000 -0.00002 -0.00002 0.54177 D17 1.55218 -0.00000 0.00000 -0.00002 -0.00002 1.55216 D18 -0.59404 -0.00000 0.00000 -0.00002 -0.00002 -0.59406 D19 -2.63264 -0.00000 0.00000 -0.00002 -0.00002 -2.63266 D20 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D27 -3.12398 0.00000 0.00000 0.00001 0.00001 -3.12397 D28 0.01389 0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 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0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.462370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979009 6.698545 2 9 0 -1.994853 10.816561 2.790160 3 9 0 2.389847 9.347505 -0.042772 4 8 0 1.083859 8.428610 4.478996 5 7 0 1.111224 11.213432 5.091374 6 7 0 2.123736 10.940273 5.942255 7 7 0 2.684235 12.647486 4.567204 8 7 0 -0.489079 7.380169 6.492153 9 7 0 3.766024 4.200588 11.973164 10 6 0 3.039608 11.825009 5.587942 11 6 0 1.462991 12.228895 4.281316 12 6 0 -0.109882 10.438928 5.113591 13 6 0 -0.053389 9.196323 4.181821 14 6 0 -1.352375 8.343997 4.379156 15 6 0 -1.368982 7.118758 3.455546 16 6 0 -1.474971 7.895325 5.809772 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863879 7.030633 7.772015 19 6 0 2.981162 4.682674 11.262830 20 6 0 0.123824 6.434242 8.682000 21 6 0 -0.110442 6.363669 10.063706 22 6 0 0.820121 5.787954 10.913040 23 6 0 2.016453 5.274530 10.390343 24 6 0 2.266088 5.346449 9.012746 25 6 0 1.325735 5.921566 8.172211 26 6 0 0.070942 9.646302 2.730033 27 6 0 1.187488 9.285897 1.973623 28 6 0 1.301707 9.710963 0.658683 29 6 0 0.337323 10.494428 0.043741 30 6 0 -0.781231 10.861123 0.785598 31 6 0 -0.893298 10.436211 2.099748 32 1 0 3.996164 11.881732 6.090281 33 1 0 0.807177 12.628757 3.520591 34 1 0 0.900366 7.982365 5.329519 35 1 0 -2.211016 8.978555 4.143422 36 1 0 -2.733790 7.069896 8.960445 37 1 0 -1.020546 6.777210 10.485569 38 1 0 0.630983 5.740808 11.980027 39 1 0 3.191159 4.949483 8.608510 40 1 0 1.514326 5.970454 7.105668 41 1 0 1.960580 8.673580 2.420553 42 1 0 0.460202 10.807766 -0.986858 43 1 0 -1.568152 11.472148 0.357351 44 1 0 -0.941383 11.088193 4.835023 45 1 0 -0.252767 10.114987 6.145850 46 1 0 -0.488809 6.497084 3.635190 47 1 0 -2.263941 6.518206 3.637248 48 1 0 -1.370873 7.426658 2.407122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926378 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795452 0.000000 5 N 5.446430 3.885976 5.610349 2.851489 0.000000 6 N 5.936385 5.187850 6.199054 3.087219 1.350480 7 N 7.632562 5.329544 5.677008 4.513081 2.192174 8 N 2.556075 5.270759 7.407014 2.761550 4.383726 9 N 9.349360 12.699857 13.144098 9.012919 10.177768 10 C 7.217037 5.847251 6.185884 4.073112 2.083092 11 C 6.596623 4.021805 5.278182 3.824263 1.345771 12 C 4.088696 3.015635 5.833346 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879175 2.439747 3.848407 15 C 3.715605 3.808964 5.597708 2.963037 5.059023 16 C 1.737351 4.233433 7.162256 2.933082 4.267825 17 C 1.714705 6.345606 9.526642 4.978048 5.926465 18 C 2.543279 6.358556 8.776418 4.073327 5.346277 19 C 8.189046 11.583239 12.244465 7.978232 9.177927 20 C 3.982950 7.642467 9.473310 4.750201 6.058730 21 C 4.699424 8.734055 10.830309 6.072834 7.052428 22 C 6.073968 9.959526 11.626017 6.959852 7.963188 23 C 6.764815 10.225823 11.206178 6.764759 8.010560 24 C 6.297196 9.316562 9.900816 5.608232 7.150690 25 C 4.981853 7.997109 8.964113 4.470303 6.127105 26 C 5.267686 2.375001 3.626988 2.359587 3.018943 27 C 6.424918 3.624495 2.348469 2.650015 3.666276 28 C 7.595265 4.078340 1.344689 4.035676 4.684276 29 C 7.843592 3.617407 2.352822 4.949385 5.156984 30 C 6.931108 2.343744 3.610120 4.799674 4.716484 31 C 5.610750 1.354533 4.068748 3.687877 3.684021 32 H 8.004064 6.922260 6.827657 4.796021 3.125272 33 H 6.778799 3.415985 5.095980 4.316982 2.136106 34 H 4.101051 4.781559 5.739657 0.977851 3.246686 35 H 2.845503 2.292665 6.231234 3.357269 4.114677 36 H 2.448742 7.256442 10.606463 6.041848 6.850017 37 H 4.423624 8.745568 11.361477 6.575299 7.302182 38 H 6.770360 10.821827 12.674760 7.980904 8.811003 39 H 7.122470 9.755538 9.738037 5.796371 7.478866 40 H 4.926282 7.377174 7.954319 3.623152 5.631047 41 H 6.561190 4.513804 2.589675 2.250742 3.782266 42 H 8.877063 4.504802 2.597535 5.993738 6.126442 43 H 7.373273 2.555470 4.509985 5.769250 5.445820 44 H 4.151687 2.316257 6.157919 3.361807 2.072341 45 H 3.496629 3.845481 6.772848 2.721917 2.044253 46 H 4.208788 4.651895 5.471650 2.629844 5.188883 47 H 3.463751 4.389285 6.573067 3.945370 5.962497 48 H 4.611292 3.468070 4.882074 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450116 6.443600 0.000000 9 N 9.191970 11.285769 7.632635 0.000000 10 C 1.321785 1.358185 5.746810 9.971485 0.000000 11 C 2.203600 1.322266 5.675255 11.354391 2.087132 12 C 2.434559 3.603242 3.376423 10.049540 3.473545 13 C 3.298539 4.421949 2.970837 10.012507 4.295788 14 C 4.611646 5.903355 2.477700 10.051606 5.733073 15 C 5.743412 6.944868 3.172309 10.365028 6.792023 16 C 4.715925 6.436304 1.304995 8.894183 5.989411 17 C 6.035490 8.042900 2.306719 7.760583 7.351292 18 C 5.249681 7.376243 1.378657 6.862566 6.556937 19 C 8.258404 10.409505 6.486787 1.163181 9.122538 20 C 5.640050 7.879826 2.462897 5.393198 6.865519 21 C 6.551580 8.803868 3.732643 4.832384 7.731849 22 C 7.276985 9.528785 4.877848 3.510261 8.350379 23 C 7.204001 9.418883 5.089920 2.592233 8.186493 24 C 6.382714 8.558203 4.252100 3.510965 7.368809 25 C 5.549498 7.751103 2.871179 4.833634 6.668316 26 C 4.025754 4.383105 4.427475 11.346581 4.661265 27 C 4.400405 4.501911 5.182643 11.510866 4.789650 28 C 5.486626 5.080462 6.532142 12.823983 5.638003 29 C 6.179200 5.532212 7.208576 13.916880 6.309592 30 C 5.919140 5.431491 6.690827 13.791370 6.212117 31 C 4.911358 4.876148 5.366191 12.572852 5.437280 32 H 2.101011 2.151116 6.367337 9.677874 1.081925 33 H 3.232455 2.149209 6.169128 12.297756 3.147015 34 H 3.259033 5.052392 1.909166 8.164058 4.405570 35 H 5.086671 6.132221 3.322114 10.948006 6.144753 36 H 6.905422 8.931129 3.350740 7.717316 8.204693 37 H 6.918043 9.122094 4.073499 5.635882 8.121076 38 H 8.106629 10.337697 5.835992 3.492965 9.147552 39 H 6.643634 8.709098 4.891968 3.494597 7.511301 40 H 5.140429 7.238456 2.525337 5.647573 6.237450 41 H 4.191288 4.574245 4.924598 10.701385 4.596537 42 H 7.127237 6.259273 8.281616 14.917956 7.135553 43 H 6.715957 6.098120 7.452817 14.705649 6.979616 44 H 3.262330 3.955784 4.086576 10.979610 4.118018 45 H 2.523948 4.187082 2.766767 9.224336 3.751688 46 H 5.647111 6.983144 2.990330 9.638428 6.682046 47 H 6.642247 7.932045 3.470389 10.546057 7.752096 48 H 6.087277 6.954632 4.179378 11.327153 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900463 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969520 2.522641 1.504327 2.481264 17 C 7.214228 4.789526 4.817904 3.915590 4.672657 18 C 6.679912 4.387733 4.270433 3.670836 4.346814 19 C 10.391912 8.972299 8.928729 8.920190 9.263473 20 C 7.398472 5.368954 5.283191 4.933639 5.478399 21 C 8.385261 6.411814 6.528686 6.146397 6.769184 22 C 9.267080 7.492001 7.595348 7.344708 7.885267 23 C 9.273064 7.683515 7.629577 7.543540 7.934340 24 C 8.390439 6.839736 6.598435 6.599146 6.872939 25 C 7.412173 5.641162 5.343148 5.237147 5.562526 26 C 3.318744 2.518393 1.525001 2.537999 2.998038 27 C 3.750012 3.587764 2.534549 3.622799 3.664441 28 C 4.414687 4.729558 3.809677 4.770185 4.655593 29 C 4.715139 5.089838 4.354473 5.125940 5.093824 30 C 4.373486 4.400055 3.851707 4.424454 4.634584 31 C 3.677642 3.114001 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220395 6.637047 7.642810 33 H 1.081057 2.859021 3.599917 4.874420 5.924524 34 H 4.410022 2.664944 1.923682 2.471601 3.067170 35 H 4.907347 2.736546 2.168929 1.093389 2.154307 36 H 8.131574 5.747483 5.877201 4.951752 5.671773 37 H 8.624476 6.564727 6.820905 6.312940 7.046935 38 H 10.102359 8.352792 8.556924 8.275478 8.863711 39 H 8.642975 7.296940 6.939619 7.074875 7.214823 40 H 6.866417 5.154966 4.627401 4.613626 4.791185 41 H 4.043550 3.828278 2.726058 3.862696 3.817678 42 H 5.547868 6.138120 5.438361 6.176545 6.057198 43 H 5.015774 5.080936 4.701112 5.099687 5.347007 44 H 2.718236 1.091119 2.189607 2.812000 4.224004 45 H 3.299836 1.091289 2.177407 2.732536 4.178643 46 H 6.089388 4.226983 2.788240 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882590 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502870 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291531 6.763582 27 C 4.872209 7.236516 6.551005 10.521231 7.366522 28 C 6.127006 8.529815 7.904012 11.855470 8.746309 29 C 6.579275 8.992528 8.553770 12.908692 9.547262 30 C 5.875335 8.224133 7.968030 12.731898 9.097778 31 C 4.534173 6.862471 6.616150 11.492463 7.770221 32 H 6.775209 7.952549 7.069754 8.922552 7.168485 33 H 5.731835 7.624321 7.225374 11.305252 8.091918 34 H 2.424963 4.174893 3.159769 7.100834 3.773438 35 H 2.119404 4.264481 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607607 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187381 5.883516 4.634031 2.675949 3.408586 40 H 3.784226 4.035149 2.687723 4.592601 2.152538 41 H 4.888302 7.131444 6.270166 9.754731 6.898842 42 H 7.643389 10.059172 9.630045 13.925762 10.617329 43 H 6.521598 8.786907 8.671810 13.628011 9.876389 44 H 3.380719 5.140499 5.009563 9.886037 6.131326 45 H 2.556097 3.926753 3.539930 8.133375 4.485728 46 H 2.767020 4.796515 4.187919 8.574011 5.084246 47 H 2.690501 4.482189 4.395344 9.435560 5.581935 48 H 3.436352 5.706914 5.403328 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036874 9.077981 9.032041 7.923376 6.713082 27 C 8.699050 9.606443 9.360525 8.138297 7.054100 28 C 10.082310 10.989712 10.719048 9.474670 8.415058 29 C 10.847274 11.854352 11.709782 10.519738 9.378702 30 C 10.332489 11.439688 11.458106 10.362613 9.132392 31 C 8.979036 10.110204 10.190366 9.147510 7.885489 32 H 7.943635 8.395261 8.128032 7.365045 6.854868 33 H 9.105257 10.071994 10.136099 9.237110 8.178807 34 H 5.104354 5.999799 5.847218 4.730688 3.536768 35 H 6.804396 8.074371 8.403292 7.546322 6.171299 36 H 2.932216 4.252797 5.275675 5.288836 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248793 9.041561 8.664537 7.390544 6.407665 42 H 11.924369 12.920357 12.746737 11.535999 10.416940 43 H 11.065026 12.224422 12.325615 11.275702 10.012771 44 H 7.095823 8.254558 8.567908 7.791590 6.555203 45 H 5.426070 6.526899 6.826060 6.107592 4.917579 46 H 6.441022 7.428544 7.307740 6.150734 4.920198 47 H 6.779440 7.936112 8.091526 7.126722 5.814434 48 H 7.832108 8.935125 8.935181 7.822342 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629901 5.619066 6.440077 7.202248 7.211437 33 H 3.172075 3.703034 4.116867 4.106653 3.623224 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312807 9.601027 10.033283 9.220305 37 H 8.340946 9.144515 10.515106 11.166615 10.527349 38 H 10.056287 10.630403 12.016023 12.851383 12.390610 39 H 8.145696 8.175629 9.457349 10.594624 10.579477 40 H 5.894184 6.118568 7.456555 8.468913 8.314536 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994399 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437674 46 H 3.324185 3.653526 4.732289 5.436889 5.220203 47 H 4.007456 4.726534 5.637321 5.957366 5.402894 48 H 2.666443 3.192162 3.926547 4.232578 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474622 0.000000 33 H 3.117317 4.163052 0.000000 34 H 4.435089 5.036645 4.986969 0.000000 35 H 2.835092 7.123749 4.777173 3.475618 0.000000 36 H 7.860576 8.756934 8.545841 5.217596 5.207686 37 H 9.150218 8.398934 9.278583 5.632686 6.818063 38 H 11.044915 9.150109 10.910405 7.023275 8.942725 39 H 9.441979 7.419272 9.515332 5.019750 8.084178 40 H 7.127333 6.491051 7.595119 2.753077 5.630430 41 H 3.369629 5.282305 4.264252 3.172367 4.523660 42 H 3.390745 7.983879 4.873755 6.933488 6.066398 43 H 2.136478 7.999741 4.121409 6.557029 4.578822 44 H 2.812317 5.156040 2.675543 3.644548 2.557510 45 H 4.109064 4.601945 3.786094 2.558160 3.022572 46 H 4.247106 7.425422 6.268183 2.647001 3.063004 47 H 4.426435 8.600797 6.839898 3.875614 2.512435 48 H 3.062672 7.887867 5.748525 3.742692 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312330 0.000000 38 H 4.712328 2.456640 0.000000 39 H 6.302779 4.960081 4.306718 0.000000 40 H 4.763975 4.301182 4.959073 2.472385 0.000000 41 H 8.208477 8.804988 10.087245 7.326256 5.427369 42 H 11.096040 12.249677 13.922762 11.569299 9.486819 43 H 9.734052 11.176901 13.144239 11.544602 9.236346 44 H 6.031463 7.107708 9.061895 8.306676 6.113721 45 H 4.832184 5.528418 7.345207 6.678903 4.606627 46 H 5.807443 6.876693 8.453531 6.377393 4.041547 47 H 5.372295 6.965100 8.864925 7.545360 5.158030 48 H 6.703049 8.112079 9.924214 8.087382 5.702740 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994779 4.537599 0.000000 45 H 4.566660 7.201652 6.089240 1.771889 0.000000 46 H 3.494564 6.391082 6.054789 4.766834 4.410028 47 H 4.896178 6.870490 5.981922 4.905977 4.824390 48 H 3.557186 5.128725 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293910 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846789325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000028 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2399 2218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2127 321. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000097 0.000000650 0.000000211 2 9 0.000000293 0.000001050 0.000000626 3 9 -0.000000362 0.000000436 -0.000000086 4 8 -0.000000146 -0.000000011 -0.000000203 5 7 0.000000733 0.000000085 0.000000259 6 7 0.000000804 -0.000000638 0.000000352 7 7 0.000000719 -0.000000389 0.000000262 8 7 -0.000000357 0.000000120 -0.000000029 9 7 -0.000000448 -0.000001987 -0.000001114 10 6 0.000000764 -0.000000896 0.000000402 11 6 0.000000850 -0.000000039 0.000000560 12 6 0.000000467 -0.000000014 0.000000371 13 6 0.000000137 0.000000445 0.000000143 14 6 -0.000000142 0.000000583 0.000000189 15 6 -0.000000553 0.000000731 -0.000000066 16 6 0.000000011 0.000000349 -0.000000006 17 6 0.000000058 0.000000246 -0.000000005 18 6 -0.000000112 -0.000000259 -0.000000019 19 6 -0.000000270 -0.000001739 -0.000000841 20 6 -0.000000216 -0.000000461 -0.000000293 21 6 -0.000000072 -0.000000672 -0.000000463 22 6 -0.000000089 -0.000001035 -0.000000542 23 6 -0.000000424 -0.000001222 -0.000000734 24 6 -0.000000503 -0.000001095 -0.000000845 25 6 -0.000000372 -0.000000728 -0.000000486 26 6 0.000000043 0.000000508 0.000000223 27 6 -0.000000135 0.000000385 -0.000000006 28 6 -0.000000230 0.000000546 0.000000189 29 6 -0.000000045 0.000000946 0.000000304 30 6 0.000000124 0.000001088 0.000000474 31 6 0.000000114 0.000000917 0.000000471 32 1 0.000000952 -0.000001019 0.000000201 33 1 0.000000895 0.000000191 0.000000718 34 1 -0.000000231 -0.000000107 -0.000000049 35 1 -0.000000012 0.000000913 0.000000336 36 1 0.000000032 0.000000176 0.000000101 37 1 0.000000075 -0.000000489 -0.000000160 38 1 -0.000000015 -0.000001193 -0.000000498 39 1 -0.000000587 -0.000001288 -0.000000885 40 1 -0.000000503 -0.000000605 -0.000000555 41 1 -0.000000290 0.000000130 -0.000000155 42 1 -0.000000085 0.000001070 0.000000386 43 1 0.000000213 0.000001363 0.000000705 44 1 0.000000595 0.000000432 0.000000525 45 1 0.000000466 0.000000067 0.000000384 46 1 -0.000000726 0.000000539 -0.000000272 47 1 -0.000000722 0.000000955 -0.000000081 48 1 -0.000000602 0.000000961 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001987 RMS 0.000000587 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 0.000000050 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= -7.28D-12 DEPred=-2.46D-11 R= 2.95D-01 Trust test= 2.95D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00194 0.00265 0.00302 0.00398 0.00468 Eigenvalues --- 0.00803 0.00945 0.01236 0.01401 0.01624 Eigenvalues --- 0.01796 0.01912 0.02044 0.02068 0.02074 Eigenvalues --- 0.02129 0.02140 0.02170 0.02177 0.02184 Eigenvalues --- 0.02188 0.02202 0.02209 0.02219 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02296 0.02401 Eigenvalues --- 0.02480 0.02488 0.03090 0.04611 0.04615 Eigenvalues --- 0.04893 0.05094 0.05413 0.05539 0.05580 Eigenvalues --- 0.05735 0.06007 0.06458 0.06688 0.07035 Eigenvalues --- 0.07426 0.08542 0.08559 0.09804 0.12587 Eigenvalues --- 0.14925 0.15507 0.15819 0.15895 0.15952 Eigenvalues --- 0.15996 0.15999 0.16001 0.16003 0.16013 Eigenvalues --- 0.16023 0.16092 0.16154 0.16885 0.18504 Eigenvalues --- 0.18878 0.19308 0.20678 0.22022 0.22102 Eigenvalues --- 0.22485 0.22913 0.23065 0.23337 0.23825 Eigenvalues --- 0.24069 0.24599 0.24730 0.24865 0.24967 Eigenvalues --- 0.25071 0.25127 0.25800 0.25916 0.26834 Eigenvalues --- 0.27388 0.29073 0.29294 0.29457 0.31004 Eigenvalues --- 0.32265 0.33539 0.34434 0.34491 0.34535 Eigenvalues --- 0.34622 0.34715 0.34815 0.35112 0.35331 Eigenvalues --- 0.35414 0.35463 0.35472 0.35492 0.35523 Eigenvalues --- 0.35688 0.35919 0.35970 0.36393 0.36808 Eigenvalues --- 0.39648 0.40258 0.40935 0.41790 0.42330 Eigenvalues --- 0.42872 0.44032 0.45367 0.45711 0.46571 Eigenvalues --- 0.46753 0.46817 0.47399 0.47588 0.47668 Eigenvalues --- 0.47999 0.48313 0.49257 0.51312 0.51854 Eigenvalues --- 0.52255 0.53649 0.54410 0.56057 0.59226 Eigenvalues --- 0.62872 0.67575 1.25883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.75077662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93708281D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84277 0.00000 0.00000 -0.00000 -0.00000 2.84277 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 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 0.000026 0.000004 NO Predicted change in Energy=-1.241063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965424 7.979015 6.698545 2 9 0 -1.994853 10.816553 2.790160 3 9 0 2.389858 9.347521 -0.042767 4 8 0 1.083864 8.428608 4.478997 5 7 0 1.111215 11.213437 5.091373 6 7 0 2.123740 10.940276 5.942239 7 7 0 2.684204 12.647517 4.567207 8 7 0 -0.489077 7.380161 6.492150 9 7 0 3.766012 4.200568 11.973166 10 6 0 3.039598 11.825027 5.587929 11 6 0 1.462962 12.228916 4.281326 12 6 0 -0.109883 10.438922 5.113593 13 6 0 -0.053385 9.196319 4.181821 14 6 0 -1.352369 8.343989 4.379153 15 6 0 -1.368971 7.118750 3.455543 16 6 0 -1.474967 7.895319 5.809769 17 6 0 -2.183586 7.277631 8.053905 18 6 0 -0.863876 7.030632 7.772014 19 6 0 2.981153 4.682658 11.262832 20 6 0 0.123825 6.434240 8.682001 21 6 0 -0.110423 6.363707 10.063710 22 6 0 0.820137 5.787988 10.913046 23 6 0 2.016447 5.274520 10.390344 24 6 0 2.266065 5.346398 9.012742 25 6 0 1.325715 5.921520 8.172206 26 6 0 0.070946 9.646302 2.730033 27 6 0 1.187496 9.285903 1.973625 28 6 0 1.301716 9.710972 0.658686 29 6 0 0.337329 10.494435 0.043744 30 6 0 -0.781228 10.861123 0.785599 31 6 0 -0.893295 10.436208 2.099748 32 1 0 3.996160 11.881755 6.090258 33 1 0 0.807135 12.628782 3.520615 34 1 0 0.900370 7.982362 5.329519 35 1 0 -2.211012 8.978545 4.143416 36 1 0 -2.733782 7.069909 8.960449 37 1 0 -1.020510 6.777284 10.485576 38 1 0 0.631014 5.740874 11.980036 39 1 0 3.191120 4.949397 8.608503 40 1 0 1.514292 5.970378 7.105659 41 1 0 1.960590 8.673589 2.420555 42 1 0 0.460209 10.807775 -0.986854 43 1 0 -1.568151 11.472146 0.357353 44 1 0 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6.345598 9.526644 4.978047 5.926456 18 C 2.543279 6.358552 8.776421 4.073326 5.346277 19 C 8.189045 11.583241 12.244474 7.978237 9.177943 20 C 3.982950 7.642465 9.473314 4.750202 6.058735 21 C 4.699424 8.734040 10.830302 6.072822 7.052405 22 C 6.073968 9.959514 11.626012 6.959843 7.963172 23 C 6.764814 10.225824 11.206185 6.764763 8.010573 24 C 6.297195 9.316574 9.900836 5.608250 7.150731 25 C 4.981851 7.997122 8.964132 4.470322 6.127147 26 C 5.267682 2.375001 3.626988 2.359587 3.018940 27 C 6.424918 3.624495 2.348469 2.650016 3.666274 28 C 7.595265 4.078340 1.344689 4.035677 4.684272 29 C 7.843589 3.617407 2.352822 4.949386 5.156978 30 C 6.931103 2.343744 3.610120 4.799675 4.716477 31 C 5.610744 1.354533 4.068748 3.687877 3.684015 32 H 8.004063 6.922249 6.827631 4.796025 3.125272 33 H 6.778774 3.415973 5.096016 4.317006 2.136106 34 H 4.101049 4.781559 5.739659 0.977851 3.246693 35 H 2.845502 2.292663 6.231234 3.357268 4.114676 36 H 2.448743 7.256434 10.606465 6.041846 6.850006 37 H 4.423625 8.745541 11.361459 6.575276 7.302132 38 H 6.770361 10.821808 12.674748 7.980889 8.810971 39 H 7.122468 9.755560 9.738069 5.796400 7.478930 40 H 4.926278 7.377198 7.954352 3.623192 5.631118 41 H 6.561192 4.513805 2.589674 2.250743 3.782265 42 H 8.877060 4.504802 2.597535 5.993739 6.126436 43 H 7.373266 2.555470 4.509985 5.769251 5.445813 44 H 4.151665 2.316258 6.157921 3.361806 2.072339 45 H 3.496618 3.845485 6.772846 2.721915 2.044254 46 H 4.208796 4.651898 5.471658 2.629843 5.188887 47 H 3.463763 4.389286 6.573073 3.945370 5.962498 48 H 4.611299 3.468073 4.882078 3.364857 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450128 6.443613 0.000000 9 N 9.191996 11.285808 7.632635 0.000000 10 C 1.321785 1.358185 5.746825 9.971524 0.000000 11 C 2.203600 1.322266 5.675264 11.354418 2.087132 12 C 2.434560 3.603242 3.376422 10.049545 3.473545 13 C 3.298534 4.421954 2.970839 10.012511 4.295787 14 C 4.611646 5.903358 2.477700 10.051607 5.733074 15 C 5.743409 6.944875 3.172307 10.365024 6.792024 16 C 4.715931 6.436307 1.304995 8.894183 5.989417 17 C 6.035492 8.042892 2.306719 7.760582 7.351292 18 C 5.249689 7.376249 1.378657 6.862565 6.556947 19 C 8.258429 10.409540 6.486788 1.163181 9.122575 20 C 5.640064 7.879840 2.462897 5.393198 6.865537 21 C 6.551564 8.803848 3.732640 4.832384 7.731834 22 C 7.276976 9.528775 4.877845 3.510262 8.350373 23 C 7.204023 9.418912 5.089920 2.592233 8.186524 24 C 6.382767 8.558268 4.252103 3.510965 7.368876 25 C 5.549550 7.751164 2.871183 4.833634 6.668379 26 C 4.025741 4.383105 4.427476 11.346586 4.661255 27 C 4.400387 4.501917 5.182646 11.510873 4.789638 28 C 5.486605 5.080463 6.532145 12.823991 5.637987 29 C 6.179182 5.532207 7.208578 13.916886 6.309574 30 C 5.919125 5.431481 6.690828 13.791375 6.212101 31 C 4.911346 4.876140 5.366192 12.572856 5.437267 32 H 2.101011 2.151116 6.367355 9.677923 1.081925 33 H 3.232455 2.149209 6.169134 12.297779 3.147015 34 H 3.259036 5.052410 1.909168 8.164062 4.405581 35 H 5.086671 6.132218 3.322115 10.948007 6.144752 36 H 6.905422 8.931117 3.350740 7.717312 8.204691 37 H 6.918000 9.122041 4.073492 5.635883 8.121030 38 H 8.106603 10.337666 5.835988 3.492965 9.147526 39 H 6.643711 8.709195 4.891973 3.494596 7.511399 40 H 5.140512 7.238550 2.525345 5.647574 6.237546 41 H 4.191270 4.574258 4.924602 10.701394 4.596529 42 H 7.127217 6.259266 8.281618 14.917963 7.135533 43 H 6.715943 6.098106 7.452817 14.705653 6.979599 44 H 3.262333 3.955779 4.086570 10.979611 4.118017 45 H 2.523954 4.187081 2.766766 9.224336 3.751691 46 H 5.647108 6.983157 2.990327 9.638422 6.682050 47 H 6.642247 7.932051 3.470386 10.546051 7.752099 48 H 6.087271 6.954637 4.179376 11.327149 6.993956 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900471 3.918925 2.564087 1.534452 0.000000 16 C 5.454138 2.969516 2.522640 1.504326 2.481265 17 C 7.214215 4.789513 4.817900 3.915590 4.672662 18 C 6.679912 4.387726 4.270431 3.670836 4.346815 19 C 10.391936 8.972302 8.928733 8.920190 9.263470 20 C 7.398479 5.368950 5.283191 4.933639 5.478398 21 C 8.385236 6.411789 6.528673 6.146393 6.769188 22 C 9.267065 7.491981 7.595338 7.344705 7.885269 23 C 9.273083 7.683517 7.629579 7.543540 7.934337 24 C 8.390490 6.839758 6.598450 6.599149 6.872930 25 C 7.412222 5.641186 5.343164 5.237151 5.562517 26 C 3.318751 2.518393 1.525001 2.538000 2.998041 27 C 3.750026 3.587764 2.534549 3.622800 3.664445 28 C 4.414698 4.729558 3.809677 4.770187 4.655598 29 C 4.715144 5.089838 4.354474 5.125941 5.093828 30 C 4.373483 4.400056 3.851707 4.424454 4.634587 31 C 3.677640 3.114001 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220393 6.637050 7.642811 33 H 1.081057 2.859019 3.599929 4.874423 5.924536 34 H 4.410038 2.664943 1.923682 2.471600 3.067168 35 H 4.907343 2.736546 2.168929 1.093389 2.154307 36 H 8.131556 5.747468 5.877197 4.951753 5.671780 37 H 8.624421 6.564681 6.820880 6.312932 7.046942 38 H 10.102325 8.352761 8.556908 8.275473 8.863716 39 H 8.643054 7.296978 6.939645 7.074881 7.214811 40 H 6.866498 5.155013 4.627433 4.613633 4.791170 41 H 4.043569 3.828278 2.726059 3.862698 3.817682 42 H 5.547872 6.138120 5.438361 6.176545 6.057202 43 H 5.015766 5.080937 4.701112 5.099687 5.347010 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089402 4.226982 2.788242 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882598 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740419 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028626 2.502869 3.717749 1.403200 22 C 5.979279 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206887 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486884 3.718497 1.402609 26 C 3.865302 6.247970 5.756491 10.291536 6.763583 27 C 4.872211 7.236516 6.551007 10.521237 7.366525 28 C 6.127007 8.529815 7.904014 11.855477 8.746312 29 C 6.579275 8.992526 8.553770 12.908698 9.547264 30 C 5.875334 8.224129 7.968029 12.731902 9.097779 31 C 4.534172 6.862467 6.616148 11.492466 7.770221 32 H 6.775217 7.952554 7.069769 8.922597 7.168509 33 H 5.731831 7.624300 7.225369 11.305272 8.091920 34 H 2.424962 4.174891 3.159768 7.100838 3.773439 35 H 2.119404 4.264480 4.333112 9.803025 5.702956 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829048 2.741554 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187385 5.883512 4.634031 2.675948 3.408586 40 H 3.784230 4.035143 2.687722 4.592601 2.152537 41 H 4.888305 7.131446 6.270169 9.754739 6.898847 42 H 7.643389 10.059170 9.630046 13.925768 10.617331 43 H 6.521596 8.786902 8.671808 13.628014 9.876388 44 H 3.380709 5.140478 5.009551 9.886037 6.131317 45 H 2.556095 3.926740 3.539922 8.133375 4.485722 46 H 2.767021 4.796521 4.187920 8.574006 5.084245 47 H 2.690502 4.482198 4.395347 9.435555 5.581935 48 H 3.436352 5.706919 5.403329 10.241736 6.526339 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077972 9.032044 7.923392 6.713098 27 C 8.699041 9.606436 9.360530 8.138316 7.054119 28 C 10.082301 10.989705 10.719054 9.474688 8.415076 29 C 10.847263 11.854344 11.709786 10.519754 9.378718 30 C 10.332477 11.439679 11.458108 10.362628 9.132407 31 C 8.979023 10.110194 10.190368 9.147525 7.885503 32 H 7.943626 8.395261 8.128072 7.365122 6.854938 33 H 9.105228 10.071975 10.136114 9.237156 8.178851 34 H 5.104343 5.999791 5.847221 4.730704 3.536787 35 H 6.804391 8.074367 8.403292 7.546326 6.171304 36 H 2.932221 4.252799 5.275671 5.288828 4.291812 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041556 8.664544 7.390564 6.407686 42 H 11.924359 12.920350 12.746742 11.536016 10.416956 43 H 11.065012 12.224412 12.325617 11.275716 10.012784 44 H 7.095793 8.254534 8.567905 7.791607 6.555220 45 H 5.426040 6.526875 6.826058 6.107611 4.917601 46 H 6.441027 7.428547 7.307736 6.150723 4.920186 47 H 6.779450 7.936119 8.091522 7.126707 5.814419 48 H 7.832110 8.935126 8.935178 7.822335 6.540120 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629889 5.619049 6.440054 7.202224 7.211416 33 H 3.172094 3.703066 4.116899 4.106676 3.623234 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059572 4.106497 36 H 7.302218 8.312807 9.601027 10.033281 9.220301 37 H 8.340923 9.144495 10.515086 11.166593 10.527324 38 H 10.056271 10.630389 12.016009 12.851368 12.390593 39 H 8.145723 8.175659 9.457379 10.594652 10.579502 40 H 5.894215 6.118601 7.456587 8.468942 8.314563 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994403 4.058951 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324189 3.653533 4.732296 5.436895 5.220208 47 H 4.007458 4.726538 5.637326 5.957370 5.402896 48 H 2.666446 3.192166 3.926551 4.232583 3.843514 31 32 33 34 35 31 C 0.000000 32 H 6.474608 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036655 4.986988 0.000000 35 H 2.835090 7.123749 4.777167 3.475618 0.000000 36 H 7.860571 8.756938 8.545815 5.217594 5.207686 37 H 9.150193 8.398894 9.278524 5.632666 6.818053 38 H 11.044898 9.150088 10.910367 7.023262 8.942720 39 H 9.442003 7.419382 9.515406 5.019775 8.084185 40 H 7.127360 6.491154 7.595193 2.753117 5.630439 41 H 3.369629 5.282290 4.264287 3.172369 4.523660 42 H 3.390745 7.983852 4.873777 6.933489 6.066397 43 H 2.136478 7.999721 4.121409 6.557029 4.578820 44 H 2.812319 5.156041 2.675532 3.644546 2.557505 45 H 4.109066 4.601949 3.786088 2.558157 3.022576 46 H 4.247110 7.425425 6.268202 2.646999 3.063004 47 H 4.426437 8.600800 6.839905 3.875612 2.512434 48 H 3.062676 7.887862 5.748540 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312346 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302769 4.960081 4.306718 0.000000 40 H 4.763963 4.301181 4.959073 2.472386 0.000000 41 H 8.208479 8.804970 10.087233 7.326288 5.427405 42 H 11.096038 12.249655 13.922748 11.569327 9.486847 43 H 9.734046 11.176876 13.144222 11.544626 9.236371 44 H 6.031441 7.107657 9.061859 8.306709 6.113759 45 H 4.832169 5.528367 7.345172 6.678937 4.606672 46 H 5.807450 6.876702 8.453536 6.377377 4.041526 47 H 5.372306 6.965120 8.864938 7.545337 5.158001 48 H 6.703056 8.112083 9.924217 8.087373 5.702728 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994783 4.537602 0.000000 45 H 4.566658 7.201652 6.089242 1.771889 0.000000 46 H 3.494572 6.391089 6.054794 4.766831 4.410026 47 H 4.896183 6.870494 5.981923 4.905972 4.824391 48 H 3.557189 5.128730 4.539439 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843292802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 3610 3444. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3468 3363. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000051 0.000000577 0.000000333 2 9 0.000000324 0.000001047 0.000000624 3 9 -0.000000341 0.000000406 -0.000000082 4 8 -0.000000051 -0.000000049 -0.000000170 5 7 0.000000481 -0.000000308 0.000000461 6 7 0.000000649 -0.000000438 0.000000212 7 7 0.000001179 -0.000000519 0.000000589 8 7 -0.000000113 0.000000004 -0.000000269 9 7 -0.000000455 -0.000001977 -0.000001125 10 6 0.000000869 -0.000000585 0.000000166 11 6 0.000000839 -0.000000111 0.000000556 12 6 0.000000488 0.000000227 0.000000329 13 6 -0.000000026 0.000000349 0.000000163 14 6 -0.000000190 0.000000548 0.000000120 15 6 -0.000000578 0.000000840 -0.000000035 16 6 -0.000000159 0.000000439 0.000000132 17 6 -0.000000172 0.000000224 0.000000024 18 6 -0.000000163 -0.000000012 -0.000000086 19 6 -0.000000393 -0.000001647 -0.000000946 20 6 -0.000000175 -0.000000520 -0.000000377 21 6 -0.000000096 -0.000000675 -0.000000271 22 6 -0.000000126 -0.000001094 -0.000000527 23 6 -0.000000272 -0.000001309 -0.000000698 24 6 -0.000000424 -0.000001090 -0.000000689 25 6 -0.000000388 -0.000000698 -0.000000589 26 6 -0.000000001 0.000000532 0.000000232 27 6 -0.000000163 0.000000359 0.000000066 28 6 -0.000000238 0.000000615 0.000000075 29 6 -0.000000030 0.000000912 0.000000347 30 6 0.000000115 0.000001073 0.000000558 31 6 0.000000101 0.000000909 0.000000428 32 1 0.000000877 -0.000001055 0.000000173 33 1 0.000000797 0.000000248 0.000000594 34 1 -0.000000119 -0.000000178 -0.000000086 35 1 -0.000000020 0.000000877 0.000000347 36 1 -0.000000024 0.000000176 0.000000049 37 1 0.000000076 -0.000000540 -0.000000153 38 1 -0.000000049 -0.000001199 -0.000000510 39 1 -0.000000577 -0.000001254 -0.000000920 40 1 -0.000000464 -0.000000568 -0.000000570 41 1 -0.000000271 0.000000090 -0.000000125 42 1 -0.000000087 0.000001071 0.000000383 43 1 0.000000225 0.000001360 0.000000702 44 1 0.000000586 0.000000448 0.000000597 45 1 0.000000480 0.000000031 0.000000324 46 1 -0.000000689 0.000000521 -0.000000256 47 1 -0.000000688 0.000000982 -0.000000077 48 1 -0.000000593 0.000000960 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 RMS 0.000000585 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 0.000000041 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= 3.27D-11 DEPred=-1.24D-11 R=-2.64D+00 Trust test=-2.64D+00 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00195 0.00255 0.00307 0.00398 0.00497 Eigenvalues --- 0.00797 0.00941 0.01215 0.01411 0.01623 Eigenvalues --- 0.01796 0.01911 0.02043 0.02068 0.02074 Eigenvalues --- 0.02129 0.02139 0.02170 0.02176 0.02183 Eigenvalues --- 0.02188 0.02202 0.02209 0.02220 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02296 0.02398 Eigenvalues --- 0.02480 0.02488 0.03089 0.04596 0.04622 Eigenvalues --- 0.04865 0.05093 0.05427 0.05539 0.05579 Eigenvalues --- 0.05765 0.05998 0.06428 0.06691 0.07048 Eigenvalues --- 0.07425 0.08537 0.08554 0.09798 0.12587 Eigenvalues --- 0.14946 0.15501 0.15809 0.15878 0.15951 Eigenvalues --- 0.15996 0.15999 0.16001 0.16003 0.16013 Eigenvalues --- 0.16022 0.16091 0.16158 0.16894 0.18452 Eigenvalues --- 0.18807 0.19307 0.20618 0.22001 0.22064 Eigenvalues --- 0.22420 0.22908 0.23044 0.23356 0.23829 Eigenvalues --- 0.24063 0.24594 0.24730 0.24862 0.24968 Eigenvalues --- 0.25072 0.25131 0.25805 0.25924 0.26838 Eigenvalues --- 0.27369 0.29088 0.29319 0.29460 0.31019 Eigenvalues --- 0.32271 0.33541 0.34417 0.34488 0.34533 Eigenvalues --- 0.34597 0.34713 0.34814 0.35118 0.35331 Eigenvalues --- 0.35414 0.35462 0.35470 0.35492 0.35528 Eigenvalues --- 0.35688 0.35940 0.35972 0.36391 0.36800 Eigenvalues --- 0.39647 0.40244 0.40891 0.41785 0.42329 Eigenvalues --- 0.42862 0.44008 0.45367 0.45682 0.46578 Eigenvalues --- 0.46703 0.46817 0.47370 0.47592 0.47672 Eigenvalues --- 0.47999 0.48354 0.49258 0.51239 0.51833 Eigenvalues --- 0.52209 0.53652 0.54377 0.56068 0.59206 Eigenvalues --- 0.62957 0.67535 1.25873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.94108937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95263626D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 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2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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=-1.097807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979008 6.698545 2 9 0 -1.994853 10.816561 2.790160 3 9 0 2.389848 9.347506 -0.042771 4 8 0 1.083859 8.428609 4.478996 5 7 0 1.111223 11.213432 5.091374 6 7 0 2.123737 10.940272 5.942253 7 7 0 2.684233 12.647488 4.567204 8 7 0 -0.489079 7.380168 6.492153 9 7 0 3.766023 4.200588 11.973164 10 6 0 3.039608 11.825009 5.587940 11 6 0 1.462989 12.228896 4.281316 12 6 0 -0.109882 10.438927 5.113592 13 6 0 -0.053389 9.196322 4.181821 14 6 0 -1.352375 8.343996 4.379156 15 6 0 -1.368982 7.118758 3.455546 16 6 0 -1.474971 7.895324 5.809772 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863879 7.030633 7.772015 19 6 0 2.981161 4.682674 11.262830 20 6 0 0.123824 6.434242 8.682000 21 6 0 -0.110441 6.363671 10.063706 22 6 0 0.820121 5.787956 10.913041 23 6 0 2.016452 5.274530 10.390343 24 6 0 2.266087 5.346447 9.012746 25 6 0 1.325734 5.921564 8.172211 26 6 0 0.070942 9.646302 2.730033 27 6 0 1.187488 9.285897 1.973623 28 6 0 1.301708 9.710963 0.658684 29 6 0 0.337323 10.494429 0.043742 30 6 0 -0.781230 10.861123 0.785598 31 6 0 -0.893298 10.436211 2.099748 32 1 0 3.996165 11.881733 6.090278 33 1 0 0.807173 12.628759 3.520593 34 1 0 0.900366 7.982365 5.329519 35 1 0 -2.211016 8.978554 4.143422 36 1 0 -2.733789 7.069896 8.960446 37 1 0 -1.020545 6.777213 10.485570 38 1 0 0.630985 5.740812 11.980027 39 1 0 3.191157 4.949480 8.608510 40 1 0 1.514324 5.970451 7.105668 41 1 0 1.960580 8.673581 2.420554 42 1 0 0.460203 10.807767 -0.986857 43 1 0 -1.568151 11.472149 0.357352 44 1 0 -0.941383 11.088192 4.835024 45 1 0 -0.252766 10.114985 6.145850 46 1 0 -0.488809 6.497084 3.635190 47 1 0 -2.263941 6.518206 3.637247 48 1 0 -1.370874 7.426658 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926378 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795452 0.000000 5 N 5.446430 3.885975 5.610348 2.851490 0.000000 6 N 5.936387 5.187850 6.199051 3.087219 1.350480 7 N 7.632562 5.329543 5.677007 4.513083 2.192174 8 N 2.556075 5.270759 7.407015 2.761550 4.383727 9 N 9.349360 12.699857 13.144098 9.012919 10.177769 10 C 7.217038 5.847251 6.185881 4.073113 2.083092 11 C 6.596623 4.021804 5.278182 3.824265 1.345771 12 C 4.088696 3.015636 5.833345 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879175 2.439746 3.848407 15 C 3.715605 3.808964 5.597708 2.963037 5.059023 16 C 1.737351 4.233433 7.162256 2.933081 4.267826 17 C 1.714705 6.345605 9.526642 4.978048 5.926465 18 C 2.543279 6.358556 8.776418 4.073327 5.346277 19 C 8.189046 11.583239 12.244465 7.978232 9.177927 20 C 3.982950 7.642467 9.473310 4.750201 6.058730 21 C 4.699424 8.734054 10.830309 6.072833 7.052427 22 C 6.073968 9.959525 11.626016 6.959852 7.963186 23 C 6.764815 10.225823 11.206178 6.764759 8.010560 24 C 6.297196 9.316563 9.900817 5.608233 7.150691 25 C 4.981853 7.997110 8.964114 4.470303 6.127107 26 C 5.267686 2.375001 3.626988 2.359587 3.018942 27 C 6.424919 3.624495 2.348469 2.650015 3.666276 28 C 7.595266 4.078340 1.344689 4.035676 4.684276 29 C 7.843592 3.617407 2.352822 4.949385 5.156983 30 C 6.931108 2.343744 3.610120 4.799674 4.716483 31 C 5.610750 1.354533 4.068748 3.687877 3.684020 32 H 8.004065 6.922259 6.827653 4.796022 3.125272 33 H 6.778797 3.415984 5.095983 4.316984 2.136106 34 H 4.101051 4.781560 5.739658 0.977851 3.246686 35 H 2.845503 2.292665 6.231234 3.357269 4.114677 36 H 2.448742 7.256442 10.606464 6.041848 6.850017 37 H 4.423624 8.745567 11.361476 6.575298 7.302179 38 H 6.770360 10.821826 12.674759 7.980903 8.811001 39 H 7.122470 9.755539 9.738039 5.796372 7.478868 40 H 4.926282 7.377175 7.954321 3.623154 5.631050 41 H 6.561190 4.513804 2.589675 2.250741 3.782266 42 H 8.877063 4.504802 2.597535 5.993738 6.126441 43 H 7.373273 2.555470 4.509985 5.769250 5.445820 44 H 4.151686 2.316258 6.157919 3.361807 2.072340 45 H 3.496629 3.845482 6.772847 2.721917 2.044253 46 H 4.208788 4.651895 5.471651 2.629844 5.188884 47 H 3.463752 4.389285 6.573068 3.945370 5.962497 48 H 4.611292 3.468070 4.882075 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191971 11.285771 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971487 0.000000 11 C 2.203600 1.322266 5.675256 11.354392 2.087132 12 C 2.434560 3.603242 3.376422 10.049540 3.473545 13 C 3.298539 4.421949 2.970837 10.012507 4.295788 14 C 4.611646 5.903356 2.477700 10.051606 5.733073 15 C 5.743412 6.944868 3.172310 10.365029 6.792023 16 C 4.715926 6.436304 1.304995 8.894184 5.989412 17 C 6.035491 8.042900 2.306719 7.760583 7.351293 18 C 5.249682 7.376244 1.378657 6.862566 6.556938 19 C 8.258405 10.409507 6.486787 1.163181 9.122540 20 C 5.640051 7.879827 2.462897 5.393198 6.865520 21 C 6.551580 8.803868 3.732643 4.832384 7.731849 22 C 7.276985 9.528785 4.877848 3.510261 8.350379 23 C 7.204002 9.418885 5.089920 2.592233 8.186494 24 C 6.382716 8.558206 4.252100 3.510965 7.368812 25 C 5.549500 7.751106 2.871179 4.833634 6.668319 26 C 4.025753 4.383104 4.427475 11.346581 4.661263 27 C 4.400403 4.501911 5.182643 11.510866 4.789648 28 C 5.486623 5.080461 6.532142 12.823983 5.638001 29 C 6.179198 5.532211 7.208576 13.916880 6.309590 30 C 5.919138 5.431490 6.690827 13.791370 6.212115 31 C 4.911357 4.876147 5.366191 12.572852 5.437278 32 H 2.101011 2.151116 6.367339 9.677877 1.081925 33 H 3.232455 2.149209 6.169128 12.297757 3.147015 34 H 3.259033 5.052394 1.909166 8.164058 4.405571 35 H 5.086671 6.132220 3.322114 10.948006 6.144753 36 H 6.905423 8.931129 3.350740 7.717316 8.204694 37 H 6.918041 9.122092 4.073498 5.635882 8.121075 38 H 8.106628 10.337696 5.835992 3.492965 9.147551 39 H 6.643637 8.709102 4.891969 3.494597 7.511306 40 H 5.140432 7.238460 2.525337 5.647573 6.237454 41 H 4.191286 4.574245 4.924598 10.701385 4.596536 42 H 7.127235 6.259271 8.281616 14.917956 7.135550 43 H 6.715956 6.098119 7.452817 14.705649 6.979614 44 H 3.262331 3.955783 4.086575 10.979609 4.118018 45 H 2.523949 4.187082 2.766766 9.224335 3.751689 46 H 5.647111 6.983145 2.990331 9.638429 6.682046 47 H 6.642247 7.932046 3.470389 10.546058 7.752096 48 H 6.087277 6.954632 4.179378 11.327154 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969520 2.522641 1.504327 2.481264 17 C 7.214227 4.789526 4.817904 3.915590 4.672657 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391913 8.972298 8.928729 8.920190 9.263474 20 C 7.398473 5.368953 5.283191 4.933639 5.478400 21 C 8.385259 6.411813 6.528686 6.146397 6.769185 22 C 9.267079 7.491999 7.595347 7.344708 7.885268 23 C 9.273065 7.683515 7.629577 7.543540 7.934341 24 C 8.390441 6.839736 6.598435 6.599146 6.872939 25 C 7.412175 5.641162 5.343148 5.237147 5.562526 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750012 3.587764 2.534549 3.622799 3.664441 28 C 4.414687 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354473 5.125940 5.093824 30 C 4.373485 4.400055 3.851707 4.424454 4.634584 31 C 3.677642 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642810 33 H 1.081057 2.859020 3.599918 4.874420 5.924525 34 H 4.410023 2.664943 1.923682 2.471601 3.067171 35 H 4.907346 2.736546 2.168929 1.093389 2.154307 36 H 8.131573 5.747482 5.877201 4.951752 5.671773 37 H 8.624473 6.564724 6.820904 6.312940 7.046936 38 H 10.102357 8.352790 8.556923 8.275477 8.863712 39 H 8.642978 7.296941 6.939620 7.074876 7.214824 40 H 6.866421 5.154967 4.627402 4.613626 4.791185 41 H 4.043551 3.828278 2.726058 3.862696 3.817678 42 H 5.547868 6.138120 5.438361 6.176545 6.057198 43 H 5.015773 5.080937 4.701112 5.099687 5.347007 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732536 4.178643 46 H 6.089389 4.226983 2.788240 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882590 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502870 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291531 6.763582 27 C 4.872209 7.236516 6.551005 10.521231 7.366522 28 C 6.127006 8.529815 7.904012 11.855470 8.746309 29 C 6.579275 8.992528 8.553770 12.908692 9.547262 30 C 5.875335 8.224133 7.968030 12.731898 9.097778 31 C 4.534173 6.862471 6.616150 11.492463 7.770221 32 H 6.775210 7.952550 7.069755 8.922555 7.168487 33 H 5.731834 7.624319 7.225373 11.305252 8.091918 34 H 2.424963 4.174892 3.159769 7.100834 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215959 6.607607 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784226 4.035149 2.687723 4.592601 2.152538 41 H 4.888302 7.131444 6.270166 9.754731 6.898842 42 H 7.643389 10.059172 9.630045 13.925762 10.617329 43 H 6.521598 8.786907 8.671810 13.628011 9.876389 44 H 3.380718 5.140497 5.009562 9.886036 6.131325 45 H 2.556097 3.926753 3.539930 8.133374 4.485727 46 H 2.767020 4.796516 4.187920 8.574012 5.084247 47 H 2.690501 4.482190 4.395345 9.435560 5.581936 48 H 3.436352 5.706915 5.403328 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077980 9.032041 7.923377 6.713083 27 C 8.699050 9.606443 9.360525 8.138298 7.054101 28 C 10.082310 10.989711 10.719048 9.474671 8.415059 29 C 10.847273 11.854352 11.709782 10.519738 9.378703 30 C 10.332489 11.439688 11.458106 10.362614 9.132392 31 C 8.979035 10.110204 10.190366 9.147511 7.885489 32 H 7.943636 8.395262 8.128035 7.365049 6.854871 33 H 9.105255 10.071993 10.136099 9.237112 8.178809 34 H 5.104353 5.999799 5.847218 4.730689 3.536768 35 H 6.804395 8.074371 8.403292 7.546322 6.171299 36 H 2.932216 4.252797 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248793 9.041560 8.664538 7.390545 6.407666 42 H 11.924369 12.920357 12.746737 11.536000 10.416940 43 H 11.065025 12.224421 12.325615 11.275702 10.012771 44 H 7.095821 8.254556 8.567907 7.791589 6.555203 45 H 5.426067 6.526897 6.826059 6.107591 4.917579 46 H 6.441023 7.428545 7.307741 6.150734 4.920198 47 H 6.779441 7.936113 8.091527 7.126722 5.814434 48 H 7.832108 8.935126 8.935181 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629900 5.619063 6.440074 7.202245 7.211434 33 H 3.172076 3.703036 4.116870 4.106655 3.623225 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312808 9.601027 10.033283 9.220305 37 H 8.340945 9.144514 10.515105 11.166614 10.527347 38 H 10.056286 10.630402 12.016022 12.851382 12.390609 39 H 8.145697 8.175630 9.457351 10.594626 10.579478 40 H 5.894185 6.118569 7.456557 8.468914 8.314537 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437674 46 H 3.324185 3.653526 4.732289 5.436889 5.220203 47 H 4.007456 4.726535 5.637322 5.957366 5.402894 48 H 2.666444 3.192163 3.926548 4.232578 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474621 0.000000 33 H 3.117318 4.163051 0.000000 34 H 4.435089 5.036645 4.986971 0.000000 35 H 2.835092 7.123749 4.777172 3.475618 0.000000 36 H 7.860576 8.756936 8.545839 5.217596 5.207686 37 H 9.150217 8.398934 9.278580 5.632685 6.818062 38 H 11.044914 9.150109 10.910402 7.023274 8.942725 39 H 9.441980 7.419277 9.515335 5.019751 8.084178 40 H 7.127334 6.491056 7.595122 2.753079 5.630431 41 H 3.369629 5.282302 4.264255 3.172367 4.523660 42 H 3.390745 7.983875 4.873757 6.933488 6.066399 43 H 2.136478 7.999739 4.121408 6.557029 4.578822 44 H 2.812317 5.156041 2.675542 3.644548 2.557509 45 H 4.109065 4.601945 3.786093 2.558160 3.022572 46 H 4.247106 7.425422 6.268184 2.647002 3.063004 47 H 4.426435 8.600797 6.839898 3.875615 2.512435 48 H 3.062672 7.887866 5.748526 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312331 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302779 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208477 8.804987 10.087244 7.326258 5.427370 42 H 11.096040 12.249676 13.922762 11.569300 9.486820 43 H 9.734052 11.176900 13.144239 11.544603 9.236347 44 H 6.031461 7.107705 9.061892 8.306677 6.113722 45 H 4.832183 5.528415 7.345204 6.678904 4.606628 46 H 5.807444 6.876694 8.453532 6.377393 4.041547 47 H 5.372296 6.965102 8.864926 7.545360 5.158030 48 H 6.703050 8.112080 9.924215 8.087383 5.702740 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994779 4.537599 0.000000 45 H 4.566660 7.201652 6.089240 1.771889 0.000000 46 H 3.494565 6.391082 6.054789 4.766833 4.410028 47 H 4.896179 6.870491 5.981922 4.905976 4.824390 48 H 3.557187 5.128726 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293910 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846604571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000018 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1500. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2849 2421. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1500. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1616 1397. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000030 0.000000647 0.000000223 2 9 0.000000307 0.000001042 0.000000635 3 9 -0.000000362 0.000000433 -0.000000081 4 8 -0.000000129 -0.000000019 -0.000000157 5 7 0.000000689 0.000000046 0.000000253 6 7 0.000000812 -0.000000670 0.000000382 7 7 0.000000741 -0.000000465 0.000000368 8 7 -0.000000254 0.000000094 -0.000000082 9 7 -0.000000381 -0.000002027 -0.000001053 10 6 0.000000802 -0.000000777 0.000000305 11 6 0.000000872 0.000000015 0.000000511 12 6 0.000000431 0.000000031 0.000000363 13 6 0.000000106 0.000000382 0.000000141 14 6 -0.000000134 0.000000586 0.000000193 15 6 -0.000000567 0.000000748 -0.000000068 16 6 -0.000000100 0.000000389 -0.000000006 17 6 -0.000000000 0.000000245 -0.000000009 18 6 -0.000000150 -0.000000228 0.000000014 19 6 -0.000000594 -0.000001537 -0.000001132 20 6 -0.000000200 -0.000000469 -0.000000317 21 6 -0.000000062 -0.000000681 -0.000000364 22 6 0.000000071 -0.000001114 -0.000000591 23 6 -0.000000294 -0.000001300 -0.000000650 24 6 -0.000000507 -0.000001120 -0.000000622 25 6 -0.000000319 -0.000000757 -0.000000498 26 6 0.000000028 0.000000528 0.000000208 27 6 -0.000000134 0.000000386 -0.000000004 28 6 -0.000000221 0.000000556 0.000000169 29 6 -0.000000044 0.000000938 0.000000314 30 6 0.000000126 0.000001088 0.000000477 31 6 0.000000110 0.000000910 0.000000480 32 1 0.000000940 -0.000001040 0.000000208 33 1 0.000000879 0.000000190 0.000000716 34 1 -0.000000222 -0.000000103 -0.000000081 35 1 -0.000000009 0.000000904 0.000000333 36 1 0.000000023 0.000000178 0.000000097 37 1 0.000000069 -0.000000475 -0.000000160 38 1 -0.000000032 -0.000001166 -0.000000531 39 1 -0.000000628 -0.000001281 -0.000000908 40 1 -0.000000508 -0.000000610 -0.000000575 41 1 -0.000000294 0.000000129 -0.000000154 42 1 -0.000000086 0.000001073 0.000000382 43 1 0.000000213 0.000001363 0.000000705 44 1 0.000000598 0.000000430 0.000000536 45 1 0.000000472 0.000000052 0.000000382 46 1 -0.000000715 0.000000532 -0.000000268 47 1 -0.000000711 0.000000964 -0.000000080 48 1 -0.000000599 0.000000959 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002027 RMS 0.000000587 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 0.000000055 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 47 DE= -2.05D-11 DEPred=-1.10D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00193 0.00271 0.00301 0.00398 0.00454 Eigenvalues --- 0.00804 0.00948 0.01245 0.01402 0.01624 Eigenvalues --- 0.01796 0.01913 0.02044 0.02068 0.02075 Eigenvalues --- 0.02128 0.02141 0.02169 0.02176 0.02184 Eigenvalues --- 0.02188 0.02202 0.02209 0.02221 0.02229 Eigenvalues --- 0.02236 0.02254 0.02264 0.02297 0.02402 Eigenvalues --- 0.02479 0.02489 0.03094 0.04613 0.04617 Eigenvalues --- 0.04908 0.05094 0.05413 0.05539 0.05581 Eigenvalues --- 0.05724 0.06016 0.06483 0.06693 0.07038 Eigenvalues --- 0.07420 0.08541 0.08558 0.09816 0.12581 Eigenvalues --- 0.14923 0.15509 0.15819 0.15881 0.15953 Eigenvalues --- 0.15996 0.16000 0.16001 0.16003 0.16014 Eigenvalues --- 0.16023 0.16098 0.16153 0.16885 0.18525 Eigenvalues --- 0.18883 0.19297 0.20658 0.22023 0.22110 Eigenvalues --- 0.22503 0.22915 0.23051 0.23337 0.23820 Eigenvalues --- 0.24059 0.24606 0.24731 0.24855 0.24968 Eigenvalues --- 0.25073 0.25121 0.25800 0.25935 0.26794 Eigenvalues --- 0.27376 0.29079 0.29300 0.29456 0.31018 Eigenvalues --- 0.32291 0.33532 0.34435 0.34491 0.34534 Eigenvalues --- 0.34627 0.34710 0.34815 0.35135 0.35333 Eigenvalues --- 0.35414 0.35463 0.35468 0.35492 0.35529 Eigenvalues --- 0.35689 0.35932 0.35969 0.36396 0.36803 Eigenvalues --- 0.39655 0.40272 0.40821 0.41777 0.42339 Eigenvalues --- 0.42876 0.44039 0.45364 0.45839 0.46586 Eigenvalues --- 0.46741 0.46818 0.47388 0.47589 0.47674 Eigenvalues --- 0.47999 0.48349 0.49286 0.51259 0.51771 Eigenvalues --- 0.52284 0.53660 0.54361 0.56053 0.59219 Eigenvalues --- 0.62920 0.67575 1.25868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.60037567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93294885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 -0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84277 0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A37 1.89602 -0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 -0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 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2.09555 A59 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 -0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00001 0.00001 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 0.00000 0.00000 -2.92256 D8 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D11 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D12 -3.11409 -0.00000 0.00000 -0.00001 -0.00001 -3.11410 D13 0.03886 -0.00000 0.00000 -0.00001 -0.00001 0.03885 D14 -1.55659 0.00000 0.00000 0.00001 0.00001 -1.55657 D15 2.58038 0.00000 0.00000 0.00002 0.00002 2.58039 D16 0.54177 0.00000 0.00000 0.00002 0.00002 0.54179 D17 1.55216 0.00000 0.00000 0.00002 0.00002 1.55218 D18 -0.59406 0.00000 0.00000 0.00002 0.00002 -0.59404 D19 -2.63266 0.00000 0.00000 0.00002 0.00002 -2.63264 D20 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13369 -0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 0.00000 0.00000 -0.00000 -0.00000 0.00203 D25 3.13177 -0.00000 0.00000 -0.00000 -0.00000 3.13177 D26 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 -0.00000 0.00000 -0.00001 -0.00001 -3.12398 D28 0.01389 -0.00000 0.00000 -0.00000 -0.00000 0.01389 D29 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92766 0.00000 0.00000 0.00001 0.00001 0.92767 D31 3.04235 0.00000 0.00000 0.00001 0.00001 3.04236 D32 -1.12671 0.00000 0.00000 0.00001 0.00001 -1.12670 D33 3.05632 0.00000 0.00000 0.00001 0.00001 3.05633 D34 -1.11218 0.00000 0.00000 0.00001 0.00001 -1.11217 D35 1.00195 0.00000 0.00000 0.00001 0.00001 1.00195 D36 -1.13999 0.00000 0.00000 0.00001 0.00001 -1.13998 D37 0.97470 -0.00000 0.00000 0.00001 0.00001 0.97471 D38 3.08883 -0.00000 0.00000 0.00001 0.00001 3.08884 D39 -1.05738 -0.00000 0.00000 0.00000 0.00000 -1.05738 D40 1.07234 0.00000 0.00000 0.00000 0.00000 1.07234 D41 3.13638 -0.00000 0.00000 0.00000 0.00000 3.13638 D42 3.11621 0.00000 0.00000 0.00000 0.00000 3.11621 D43 -1.03726 0.00000 0.00000 0.00000 0.00000 -1.03726 D44 1.02678 -0.00000 0.00000 0.00000 0.00000 1.02678 D45 1.00880 0.00000 0.00000 0.00000 0.00000 1.00881 D46 3.13852 0.00000 0.00000 0.00000 0.00000 3.13853 D47 -1.08063 0.00000 0.00000 0.00000 0.00000 -1.08062 D48 -0.01116 -0.00000 0.00000 -0.00000 -0.00000 -0.01117 D49 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D50 2.07121 0.00000 0.00000 -0.00000 -0.00000 2.07121 D51 -1.05718 0.00000 0.00000 -0.00000 -0.00000 -1.05718 D52 -2.10988 -0.00000 0.00000 -0.00000 -0.00000 -2.10988 D53 1.04491 -0.00000 0.00000 -0.00000 -0.00000 1.04491 D54 1.00813 -0.00000 0.00000 0.00000 0.00000 1.00813 D55 3.10308 0.00000 0.00000 0.00000 0.00000 3.10308 D56 -1.09005 0.00000 0.00000 0.00000 0.00000 -1.09004 D57 -1.13159 0.00000 0.00000 0.00000 0.00000 -1.13159 D58 0.96336 0.00000 0.00000 0.00000 0.00000 0.96336 D59 3.05342 0.00000 0.00000 0.00000 0.00000 3.05343 D60 3.08706 -0.00000 0.00000 0.00000 0.00000 3.08707 D61 -1.10117 -0.00000 0.00000 0.00000 0.00000 -1.10117 D62 0.98889 -0.00000 0.00000 0.00000 0.00000 0.98889 D63 2.36257 -0.00000 0.00000 -0.00002 -0.00002 2.36255 D64 -0.80744 -0.00000 0.00000 -0.00001 -0.00001 -0.80745 D65 -1.76949 -0.00000 0.00000 -0.00002 -0.00002 -1.76951 D66 1.34369 -0.00000 0.00000 -0.00001 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3.13985 D85 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 -0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D94 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12885 0.00000 0.00000 0.00000 0.00000 -3.12885 D102 0.01315 0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14139 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.198418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965420 7.979020 6.698546 2 9 0 -1.994853 10.816550 2.790158 3 9 0 2.389863 9.347526 -0.042765 4 8 0 1.083866 8.428609 4.478998 5 7 0 1.111211 11.213440 5.091372 6 7 0 2.123739 10.940280 5.942235 7 7 0 2.684192 12.647529 4.567210 8 7 0 -0.489076 7.380157 6.492149 9 7 0 3.766007 4.200558 11.973164 10 6 0 3.039591 11.825037 5.587927 11 6 0 1.462951 12.228924 4.281329 12 6 0 -0.109885 10.438920 5.113594 13 6 0 -0.053384 9.196318 4.181821 14 6 0 -1.352367 8.343986 4.379152 15 6 0 -1.368965 7.118746 3.455543 16 6 0 -1.474965 7.895317 5.809768 17 6 0 -2.183583 7.277636 8.053907 18 6 0 -0.863874 7.030633 7.772014 19 6 0 2.981149 4.682650 11.262830 20 6 0 0.123826 6.434238 8.682001 21 6 0 -0.110414 6.363723 10.063713 22 6 0 0.820144 5.788002 10.913048 23 6 0 2.016445 5.274514 10.390343 24 6 0 2.266055 5.346375 9.012739 25 6 0 1.325707 5.921499 8.172203 26 6 0 0.070948 9.646302 2.730034 27 6 0 1.187499 9.285905 1.973626 28 6 0 1.301720 9.710975 0.658688 29 6 0 0.337332 10.494436 0.043745 30 6 0 -0.781226 10.861121 0.785599 31 6 0 -0.893294 10.436206 2.099748 32 1 0 3.996154 11.881767 6.090254 33 1 0 0.807120 12.628790 3.520621 34 1 0 0.900372 7.982361 5.329519 35 1 0 -2.211010 8.978540 4.143413 36 1 0 -2.733779 7.069918 8.960452 37 1 0 -1.020493 6.777317 10.485580 38 1 0 0.631028 5.740902 11.980040 39 1 0 3.191102 4.949359 8.608497 40 1 0 1.514276 5.970345 7.105655 41 1 0 1.960594 8.673593 2.420557 42 1 0 0.460213 10.807776 -0.986853 43 1 0 -1.568150 11.472144 0.357352 44 1 0 -0.941394 11.088177 4.835029 45 1 0 -0.252763 10.114976 6.145852 46 1 0 -0.488791 6.497075 3.635192 47 1 0 -2.263923 6.518192 3.637241 48 1 0 -1.370852 7.426645 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926364 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639531 4.246522 4.795453 0.000000 5 N 5.446412 3.885967 5.610343 2.851497 0.000000 6 N 5.936380 5.187841 6.199025 3.087214 1.350480 7 N 7.632541 5.329527 5.677016 4.513105 2.192174 8 N 2.556075 5.270759 7.407018 2.761553 4.383737 9 N 9.349358 12.699861 13.144108 9.012925 10.177795 10 C 7.217028 5.847238 6.185863 4.073121 2.083091 11 C 6.596597 4.021791 5.278201 3.824287 1.345771 12 C 4.088675 3.015636 5.833345 2.422624 1.446184 13 C 4.036790 2.886378 4.882565 1.403933 2.500469 14 C 2.848637 3.008531 5.879177 2.439746 3.848407 15 C 3.715617 3.808967 5.597714 2.963036 5.059025 16 C 1.737351 4.233430 7.162258 2.933081 4.267826 17 C 1.714705 6.345595 9.526644 4.978045 5.926452 18 C 2.543279 6.358551 8.776421 4.073326 5.346277 19 C 8.189044 11.583242 12.244475 7.978238 9.177951 20 C 3.982949 7.642464 9.473315 4.750203 6.058738 21 C 4.699425 8.734035 10.830298 6.072816 7.052396 22 C 6.073969 9.959510 11.626008 6.959839 7.963166 23 C 6.764814 10.225825 11.206186 6.764764 8.010580 24 C 6.297194 9.316580 9.900842 5.608257 7.150750 25 C 4.981850 7.997127 8.964139 4.470330 6.127166 26 C 5.267680 2.375001 3.626988 2.359588 3.018938 27 C 6.424917 3.624495 2.348469 2.650016 3.666273 28 C 7.595264 4.078340 1.344689 4.035677 4.684270 29 C 7.843587 3.617407 2.352822 4.949386 5.156976 30 C 6.931100 2.343744 3.610120 4.799675 4.716475 31 C 5.610741 1.354533 4.068747 3.687877 3.684013 32 H 8.004060 6.922246 6.827625 4.796026 3.125272 33 H 6.778763 3.415969 5.096026 4.317013 2.136106 34 H 4.101048 4.781559 5.739659 0.977851 3.246696 35 H 2.845501 2.292663 6.231233 3.357268 4.114676 36 H 2.448743 7.256430 10.606465 6.041844 6.850000 37 H 4.423626 8.745530 11.361450 6.575266 7.302111 38 H 6.770362 10.821801 12.674741 7.980881 8.810958 39 H 7.122467 9.755569 9.738079 5.796412 7.478959 40 H 4.926276 7.377208 7.954364 3.623209 5.631149 41 H 6.561191 4.513805 2.589674 2.250743 3.782265 42 H 8.877059 4.504802 2.597535 5.993739 6.126434 43 H 7.373263 2.555470 4.509985 5.769251 5.445810 44 H 4.151654 2.316258 6.157923 3.361806 2.072339 45 H 3.496611 3.845486 6.772845 2.721914 2.044254 46 H 4.208799 4.651899 5.471662 2.629844 5.188888 47 H 3.463770 4.389286 6.573074 3.945370 5.962498 48 H 4.611303 3.468076 4.882079 3.364856 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450133 6.443619 0.000000 9 N 9.192008 11.285823 7.632634 0.000000 10 C 1.321785 1.358185 5.746831 9.971540 0.000000 11 C 2.203600 1.322266 5.675269 11.354429 2.087132 12 C 2.434560 3.603242 3.376423 10.049548 3.473545 13 C 3.298533 4.421957 2.970839 10.012512 4.295788 14 C 4.611647 5.903360 2.477700 10.051606 5.733076 15 C 5.743408 6.944878 3.172304 10.365019 6.792026 16 C 4.715932 6.436308 1.304995 8.894183 5.989418 17 C 6.035490 8.042888 2.306719 7.760581 7.351290 18 C 5.249692 7.376250 1.378657 6.862564 6.556950 19 C 8.258439 10.409554 6.486787 1.163181 9.122589 20 C 5.640069 7.879845 2.462897 5.393197 6.865544 21 C 6.551556 8.803839 3.732638 4.832384 7.731826 22 C 7.276972 9.528770 4.877844 3.510261 8.350369 23 C 7.204033 9.418924 5.089920 2.592233 8.186537 24 C 6.382791 8.558296 4.252104 3.510964 7.368905 25 C 5.549574 7.751190 2.871184 4.833633 6.668406 26 C 4.025738 4.383107 4.427477 11.346587 4.661254 27 C 4.400382 4.501920 5.182647 11.510874 4.789636 28 C 5.486600 5.080465 6.532146 12.823992 5.637984 29 C 6.179176 5.532206 7.208578 13.916888 6.309570 30 C 5.919120 5.431478 6.690828 13.791376 6.212096 31 C 4.911343 4.876138 5.366192 12.572858 5.437264 32 H 2.101011 2.151116 6.367362 9.677942 1.081925 33 H 3.232455 2.149209 6.169137 12.297789 3.147015 34 H 3.259039 5.052418 1.909168 8.164063 4.405587 35 H 5.086672 6.132217 3.322115 10.948007 6.144753 36 H 6.905419 8.931110 3.350740 7.717310 8.204687 37 H 6.917980 9.122017 4.073489 5.635883 8.121008 38 H 8.106590 10.337651 5.835986 3.492964 9.147512 39 H 6.643746 8.709236 4.891975 3.494596 7.511442 40 H 5.140549 7.238591 2.525347 5.647573 6.237588 41 H 4.191265 4.574263 4.924603 10.701395 4.596528 42 H 7.127211 6.259264 8.281618 14.917964 7.135528 43 H 6.715939 6.098102 7.452818 14.705655 6.979594 44 H 3.262333 3.955778 4.086570 10.979613 4.118017 45 H 2.523955 4.187080 2.766767 9.224338 3.751691 46 H 5.647108 6.983162 2.990323 9.638416 6.682053 47 H 6.642247 7.932053 3.470384 10.546046 7.752100 48 H 6.087269 6.954639 4.179374 11.327144 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392030 1.554173 0.000000 14 C 4.798784 2.543996 1.566131 0.000000 15 C 5.900474 3.918925 2.564087 1.534452 0.000000 16 C 5.454138 2.969515 2.522640 1.504326 2.481265 17 C 7.214209 4.789508 4.817898 3.915590 4.672665 18 C 6.679912 4.387724 4.270430 3.670836 4.346815 19 C 10.391946 8.972305 8.928734 8.920189 9.263465 20 C 7.398483 5.368950 5.283191 4.933639 5.478397 21 C 8.385226 6.411779 6.528668 6.146391 6.769189 22 C 9.267059 7.491974 7.595334 7.344703 7.885269 23 C 9.273092 7.683519 7.629580 7.543539 7.934333 24 C 8.390512 6.839769 6.598457 6.599150 6.872925 25 C 7.412243 5.641198 5.343172 5.237152 5.562512 26 C 3.318754 2.518393 1.525001 2.538000 2.998042 27 C 3.750031 3.587763 2.534549 3.622801 3.664446 28 C 4.414702 4.729558 3.809677 4.770187 4.655599 29 C 4.715145 5.089838 4.354474 5.125941 5.093830 30 C 4.373482 4.400056 3.851707 4.424454 4.634589 31 C 3.677639 3.114001 2.564722 3.127909 3.615244 32 H 3.132067 4.460407 5.220393 6.637051 7.642812 33 H 1.081057 2.859019 3.599933 4.874424 5.924540 34 H 4.410045 2.664944 1.923682 2.471599 3.067166 35 H 4.907342 2.736547 2.168929 1.093389 2.154307 36 H 8.131548 5.747462 5.877194 4.951753 5.671783 37 H 8.624399 6.564662 6.820869 6.312928 7.046945 38 H 10.102310 8.352749 8.556900 8.275470 8.863717 39 H 8.643088 7.296997 6.939656 7.074883 7.214803 40 H 6.866532 5.155034 4.627447 4.613636 4.791160 41 H 4.043576 3.828278 2.726059 3.862699 3.817683 42 H 5.547873 6.138120 5.438361 6.176545 6.057204 43 H 5.015764 5.080937 4.701112 5.099687 5.347012 44 H 2.718228 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732538 4.178644 46 H 6.089407 4.226983 2.788242 2.170327 1.092454 47 H 6.849592 4.710797 3.515027 2.171380 1.092991 48 H 5.882601 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433070 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611021 5.699388 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722692 3.028628 2.502869 3.717748 1.403200 22 C 5.979279 4.406368 3.774407 2.452364 2.424882 23 C 6.327735 5.206887 4.270344 1.429052 2.800965 24 C 5.545391 4.944533 3.764649 2.452509 2.425280 25 C 4.161829 3.764069 2.486884 3.718496 1.402609 26 C 3.865302 6.247969 5.756490 10.291537 6.763583 27 C 4.872211 7.236515 6.551007 10.521238 7.366525 28 C 6.127007 8.529814 7.904014 11.855478 8.746312 29 C 6.579275 8.992525 8.553770 12.908699 9.547264 30 C 5.875334 8.224128 7.968028 12.731903 9.097779 31 C 4.534171 6.862465 6.616147 11.492467 7.770221 32 H 6.775219 7.952553 7.069773 8.922615 7.168518 33 H 5.731830 7.624293 7.225367 11.305280 8.091922 34 H 2.424962 4.174890 3.159768 7.100839 3.773439 35 H 2.119404 4.264480 4.333112 9.803025 5.702956 36 H 3.491805 1.080595 2.215958 6.607601 2.940668 37 H 4.829046 2.741557 2.729861 4.583109 2.163346 38 H 6.866511 5.069331 4.648185 2.675323 3.408084 39 H 6.187386 5.883510 4.634031 2.675948 3.408585 40 H 3.784231 4.035140 2.687721 4.592601 2.152537 41 H 4.888305 7.131446 6.270169 9.754740 6.898847 42 H 7.643389 10.059169 9.630045 13.925769 10.617331 43 H 6.521596 8.786900 8.671807 13.628015 9.876388 44 H 3.380705 5.140470 5.009547 9.886039 6.131316 45 H 2.556094 3.926733 3.539920 8.133377 4.485721 46 H 2.767020 4.796523 4.187919 8.574000 5.084242 47 H 2.690503 4.482203 4.395347 9.435550 5.581934 48 H 3.436352 5.706921 5.403328 10.241731 6.526337 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790547 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411608 1.386190 0.000000 26 C 8.036856 9.077968 9.032045 7.923399 6.713105 27 C 8.699036 9.606433 9.360531 8.138322 7.054125 28 C 10.082296 10.989701 10.719055 9.474695 8.415082 29 C 10.847259 11.854340 11.709787 10.519760 9.378724 30 C 10.332472 11.439675 11.458109 10.362634 9.132412 31 C 8.979018 10.110190 10.190369 9.147530 7.885509 32 H 7.943619 8.395258 8.128088 7.365155 6.854968 33 H 9.105218 10.071968 10.136121 9.237176 8.178869 34 H 5.104338 5.999788 5.847222 4.730711 3.536795 35 H 6.804390 8.074366 8.403292 7.546328 6.171306 36 H 2.932224 4.252800 5.275670 5.288825 4.291809 37 H 1.085023 2.132937 3.389761 3.875340 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248781 9.041552 8.664545 7.390571 6.407693 42 H 11.924354 12.920346 12.746743 11.536022 10.416962 43 H 11.065007 12.224408 12.325618 11.275721 10.012790 44 H 7.095782 8.254526 8.567906 7.791616 6.555230 45 H 5.426029 6.526867 6.826059 6.107621 4.917612 46 H 6.441027 7.428545 7.307731 6.150715 4.920178 47 H 6.779454 7.936121 8.091519 7.126698 5.814410 48 H 7.832110 8.935125 8.935174 7.822329 6.540114 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629887 5.619045 6.440048 7.202218 7.211411 33 H 3.172099 3.703075 4.116908 4.106682 3.623236 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766023 4.043799 5.001904 5.059572 4.106496 36 H 7.302216 8.312807 9.601026 10.033280 9.220299 37 H 8.340912 9.144485 10.515076 11.166584 10.527315 38 H 10.056264 10.630382 12.016002 12.851361 12.390586 39 H 8.145733 8.175670 9.457390 10.594663 10.579512 40 H 5.894227 6.118614 7.456599 8.468953 8.314574 41 H 2.147720 1.082751 2.148129 3.405831 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744967 3.995998 4.936605 4.994404 4.058952 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324191 3.653535 4.732299 5.436898 5.220211 47 H 4.007459 4.726539 5.637327 5.957371 5.402897 48 H 2.666447 3.192166 3.926552 4.232584 3.843516 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117325 4.163051 0.000000 34 H 4.435089 5.036661 4.986994 0.000000 35 H 2.835090 7.123749 4.777165 3.475618 0.000000 36 H 7.860569 8.756936 8.545805 5.217593 5.207685 37 H 9.150182 8.398872 9.278501 5.632657 6.818050 38 H 11.044891 9.150075 10.910352 7.023256 8.942718 39 H 9.442013 7.419430 9.515436 5.019786 8.084188 40 H 7.127371 6.491199 7.595225 2.753134 5.630442 41 H 3.369629 5.282288 4.264297 3.172369 4.523660 42 H 3.390745 7.983845 4.873783 6.933489 6.066397 43 H 2.136478 7.999715 4.121408 6.557028 4.578819 44 H 2.812320 5.156041 2.675530 3.644546 2.557504 45 H 4.109067 4.601949 3.786087 2.558157 3.022579 46 H 4.247112 7.425427 6.268209 2.646996 3.063004 47 H 4.426438 8.600801 6.839907 3.875611 2.512434 48 H 3.062678 7.887861 5.748544 3.742686 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312354 0.000000 38 H 4.712337 2.456642 0.000000 39 H 6.302766 4.960081 4.306718 0.000000 40 H 4.763959 4.301181 4.959073 2.472386 0.000000 41 H 8.208479 8.804961 10.087226 7.326300 5.427420 42 H 11.096037 12.249646 13.922741 11.569337 9.486858 43 H 9.734044 11.176866 13.144215 11.544635 9.236381 44 H 6.031431 7.107637 9.061846 8.306725 6.113777 45 H 4.832162 5.528347 7.345159 6.678954 4.606693 46 H 5.807453 6.876704 8.453536 6.377366 4.041513 47 H 5.372312 6.965128 8.864943 7.545325 5.157986 48 H 6.703059 8.112085 9.924217 8.087365 5.702720 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481231 5.994784 4.537603 0.000000 45 H 4.566657 7.201652 6.089243 1.771889 0.000000 46 H 3.494574 6.391092 6.054796 4.766831 4.410026 47 H 4.896184 6.870495 5.981924 4.905971 4.824391 48 H 3.557189 5.128732 4.539441 4.414295 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722097 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1842310935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1330. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1330. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2797 368. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000009 0.000000561 0.000000385 2 9 0.000000353 0.000001030 0.000000602 3 9 -0.000000306 0.000000393 -0.000000111 4 8 -0.000000036 -0.000000056 -0.000000244 5 7 0.000000578 -0.000000270 0.000000518 6 7 0.000000554 -0.000000398 0.000000174 7 7 0.000001247 -0.000000429 0.000000458 8 7 -0.000000143 0.000000022 -0.000000251 9 7 -0.000000492 -0.000001963 -0.000001160 10 6 0.000000804 -0.000000708 0.000000242 11 6 0.000000682 -0.000000234 0.000000619 12 6 0.000000611 0.000000225 0.000000289 13 6 -0.000000013 0.000000459 0.000000170 14 6 -0.000000193 0.000000453 0.000000092 15 6 -0.000000588 0.000000871 -0.000000022 16 6 -0.000000118 0.000000413 0.000000203 17 6 -0.000000136 0.000000264 -0.000000030 18 6 -0.000000140 -0.000000037 -0.000000099 19 6 -0.000000213 -0.000001737 -0.000000786 20 6 -0.000000192 -0.000000497 -0.000000434 21 6 -0.000000106 -0.000000663 -0.000000294 22 6 -0.000000216 -0.000001052 -0.000000510 23 6 -0.000000316 -0.000001292 -0.000000712 24 6 -0.000000442 -0.000001056 -0.000000816 25 6 -0.000000402 -0.000000687 -0.000000602 26 6 0.000000020 0.000000512 0.000000234 27 6 -0.000000157 0.000000341 0.000000089 28 6 -0.000000299 0.000000639 0.000000088 29 6 -0.000000007 0.000000908 0.000000327 30 6 0.000000104 0.000001063 0.000000613 31 6 0.000000058 0.000000942 0.000000402 32 1 0.000000921 -0.000001038 0.000000186 33 1 0.000000821 0.000000278 0.000000595 34 1 -0.000000133 -0.000000203 -0.000000014 35 1 -0.000000025 0.000000900 0.000000346 36 1 -0.000000038 0.000000165 0.000000055 37 1 0.000000071 -0.000000560 -0.000000148 38 1 -0.000000056 -0.000001214 -0.000000496 39 1 -0.000000556 -0.000001252 -0.000000919 40 1 -0.000000453 -0.000000567 -0.000000548 41 1 -0.000000283 0.000000093 -0.000000119 42 1 -0.000000087 0.000001070 0.000000383 43 1 0.000000225 0.000001360 0.000000698 44 1 0.000000587 0.000000445 0.000000610 45 1 0.000000470 0.000000050 0.000000305 46 1 -0.000000684 0.000000530 -0.000000253 47 1 -0.000000690 0.000000971 -0.000000083 48 1 -0.000000593 0.000000957 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000587 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 0.000000057 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= 1.59D-11 DEPred=-2.20D-11 R=-7.24D-01 Trust test=-7.24D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00195 0.00255 0.00307 0.00398 0.00499 Eigenvalues --- 0.00796 0.00941 0.01212 0.01417 0.01622 Eigenvalues --- 0.01796 0.01912 0.02043 0.02068 0.02074 Eigenvalues --- 0.02129 0.02139 0.02169 0.02176 0.02184 Eigenvalues --- 0.02189 0.02202 0.02209 0.02222 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02297 0.02398 Eigenvalues --- 0.02480 0.02488 0.03090 0.04595 0.04623 Eigenvalues --- 0.04862 0.05093 0.05431 0.05539 0.05578 Eigenvalues --- 0.05768 0.06003 0.06435 0.06696 0.07054 Eigenvalues --- 0.07420 0.08533 0.08556 0.09797 0.12583 Eigenvalues --- 0.14944 0.15500 0.15803 0.15868 0.15951 Eigenvalues --- 0.15995 0.15999 0.16001 0.16003 0.16015 Eigenvalues --- 0.16023 0.16095 0.16162 0.16895 0.18458 Eigenvalues --- 0.18803 0.19301 0.20590 0.21993 0.22057 Eigenvalues --- 0.22408 0.22909 0.23029 0.23357 0.23822 Eigenvalues --- 0.24053 0.24599 0.24730 0.24851 0.24970 Eigenvalues --- 0.25073 0.25126 0.25806 0.25936 0.26817 Eigenvalues --- 0.27358 0.29095 0.29325 0.29465 0.31034 Eigenvalues --- 0.32264 0.33541 0.34414 0.34487 0.34530 Eigenvalues --- 0.34591 0.34711 0.34813 0.35141 0.35332 Eigenvalues --- 0.35414 0.35460 0.35466 0.35492 0.35532 Eigenvalues --- 0.35688 0.35947 0.35971 0.36378 0.36796 Eigenvalues --- 0.39648 0.40257 0.40871 0.41784 0.42328 Eigenvalues --- 0.42852 0.44004 0.45367 0.45641 0.46578 Eigenvalues --- 0.46713 0.46817 0.47374 0.47596 0.47677 Eigenvalues --- 0.48000 0.48379 0.49242 0.51149 0.51750 Eigenvalues --- 0.52205 0.53652 0.54335 0.56069 0.59209 Eigenvalues --- 0.63014 0.67515 1.25853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-6.40541267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95416921D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84276 -0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89620 0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.490230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979009 6.698545 2 9 0 -1.994853 10.816562 2.790160 3 9 0 2.389847 9.347505 -0.042771 4 8 0 1.083859 8.428609 4.478996 5 7 0 1.111224 11.213432 5.091374 6 7 0 2.123736 10.940272 5.942255 7 7 0 2.684235 12.647486 4.567204 8 7 0 -0.489079 7.380169 6.492153 9 7 0 3.766024 4.200589 11.973164 10 6 0 3.039608 11.825008 5.587942 11 6 0 1.462990 12.228895 4.281316 12 6 0 -0.109882 10.438927 5.113591 13 6 0 -0.053389 9.196323 4.181821 14 6 0 -1.352375 8.343997 4.379156 15 6 0 -1.368982 7.118758 3.455546 16 6 0 -1.474971 7.895325 5.809772 17 6 0 -2.183592 7.277622 8.053904 18 6 0 -0.863879 7.030633 7.772014 19 6 0 2.981162 4.682675 11.262830 20 6 0 0.123824 6.434242 8.682000 21 6 0 -0.110442 6.363669 10.063705 22 6 0 0.820121 5.787954 10.913040 23 6 0 2.016453 5.274531 10.390343 24 6 0 2.266089 5.346449 9.012746 25 6 0 1.325735 5.921566 8.172211 26 6 0 0.070941 9.646302 2.730033 27 6 0 1.187488 9.285897 1.973623 28 6 0 1.301708 9.710963 0.658684 29 6 0 0.337323 10.494429 0.043741 30 6 0 -0.781231 10.861123 0.785598 31 6 0 -0.893298 10.436211 2.099748 32 1 0 3.996165 11.881732 6.090280 33 1 0 0.807176 12.628757 3.520591 34 1 0 0.900366 7.982365 5.329519 35 1 0 -2.211017 8.978555 4.143422 36 1 0 -2.733790 7.069896 8.960446 37 1 0 -1.020547 6.777209 10.485569 38 1 0 0.630983 5.740808 11.980026 39 1 0 3.191159 4.949484 8.608510 40 1 0 1.514326 5.970455 7.105668 41 1 0 1.960580 8.673580 2.420554 42 1 0 0.460203 10.807766 -0.986858 43 1 0 -1.568152 11.472149 0.357351 44 1 0 -0.941383 11.088193 4.835023 45 1 0 -0.252766 10.114986 6.145850 46 1 0 -0.488809 6.497084 3.635190 47 1 0 -2.263942 6.518206 3.637248 48 1 0 -1.370874 7.426659 2.407122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926378 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795452 0.000000 5 N 5.446430 3.885976 5.610348 2.851489 0.000000 6 N 5.936386 5.187850 6.199053 3.087219 1.350480 7 N 7.632562 5.329543 5.677007 4.513082 2.192174 8 N 2.556075 5.270759 7.407014 2.761550 4.383726 9 N 9.349360 12.699857 13.144097 9.012919 10.177768 10 C 7.217038 5.847251 6.185883 4.073112 2.083092 11 C 6.596623 4.021805 5.278181 3.824263 1.345771 12 C 4.088696 3.015636 5.833346 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879175 2.439747 3.848407 15 C 3.715605 3.808964 5.597708 2.963037 5.059023 16 C 1.737351 4.233434 7.162256 2.933082 4.267826 17 C 1.714705 6.345606 9.526642 4.978048 5.926465 18 C 2.543279 6.358556 8.776417 4.073327 5.346277 19 C 8.189046 11.583239 12.244464 7.978232 9.177926 20 C 3.982950 7.642467 9.473310 4.750201 6.058730 21 C 4.699424 8.734055 10.830309 6.072834 7.052428 22 C 6.073968 9.959526 11.626016 6.959852 7.963187 23 C 6.764816 10.225824 11.206178 6.764759 8.010559 24 C 6.297196 9.316562 9.900816 5.608232 7.150689 25 C 4.981853 7.997109 8.964113 4.470302 6.127105 26 C 5.267686 2.375001 3.626988 2.359587 3.018943 27 C 6.424918 3.624495 2.348469 2.650014 3.666276 28 C 7.595265 4.078340 1.344689 4.035676 4.684276 29 C 7.843592 3.617407 2.352822 4.949385 5.156984 30 C 6.931108 2.343744 3.610120 4.799674 4.716483 31 C 5.610750 1.354533 4.068748 3.687877 3.684021 32 H 8.004064 6.922260 6.827656 4.796021 3.125272 33 H 6.778799 3.415984 5.095980 4.316982 2.136106 34 H 4.101051 4.781560 5.739657 0.977851 3.246686 35 H 2.845503 2.292665 6.231234 3.357269 4.114677 36 H 2.448742 7.256442 10.606463 6.041848 6.850017 37 H 4.423623 8.745568 11.361477 6.575299 7.302182 38 H 6.770360 10.821827 12.674759 7.980904 8.811003 39 H 7.122470 9.755538 9.738037 5.796371 7.478865 40 H 4.926282 7.377174 7.954319 3.623152 5.631046 41 H 6.561190 4.513804 2.589675 2.250741 3.782266 42 H 8.877063 4.504802 2.597535 5.993738 6.126442 43 H 7.373273 2.555470 4.509985 5.769250 5.445820 44 H 4.151687 2.316258 6.157919 3.361807 2.072341 45 H 3.496629 3.845482 6.772848 2.721917 2.044253 46 H 4.208788 4.651895 5.471650 2.629844 5.188883 47 H 3.463751 4.389285 6.573068 3.945371 5.962497 48 H 4.611292 3.468070 4.882074 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450116 6.443600 0.000000 9 N 9.191970 11.285769 7.632635 0.000000 10 C 1.321785 1.358185 5.746810 9.971485 0.000000 11 C 2.203600 1.322266 5.675255 11.354391 2.087132 12 C 2.434559 3.603242 3.376422 10.049540 3.473545 13 C 3.298539 4.421949 2.970837 10.012507 4.295788 14 C 4.611646 5.903355 2.477700 10.051606 5.733073 15 C 5.743412 6.944868 3.172309 10.365028 6.792023 16 C 4.715926 6.436304 1.304995 8.894183 5.989411 17 C 6.035490 8.042900 2.306719 7.760583 7.351292 18 C 5.249681 7.376243 1.378657 6.862566 6.556937 19 C 8.258404 10.409505 6.486787 1.163181 9.122538 20 C 5.640050 7.879826 2.462897 5.393198 6.865519 21 C 6.551581 8.803869 3.732643 4.832384 7.731850 22 C 7.276985 9.528785 4.877848 3.510261 8.350379 23 C 7.204001 9.418883 5.089920 2.592233 8.186493 24 C 6.382714 8.558202 4.252100 3.510965 7.368809 25 C 5.549498 7.751103 2.871179 4.833634 6.668316 26 C 4.025754 4.383104 4.427475 11.346581 4.661264 27 C 4.400404 4.501911 5.182643 11.510865 4.789649 28 C 5.486625 5.080461 6.532142 12.823983 5.638003 29 C 6.179200 5.532212 7.208576 13.916879 6.309592 30 C 5.919139 5.431491 6.690827 13.791369 6.212116 31 C 4.911358 4.876148 5.366191 12.572852 5.437279 32 H 2.101011 2.151116 6.367338 9.677874 1.081925 33 H 3.232455 2.149209 6.169128 12.297755 3.147015 34 H 3.259033 5.052392 1.909166 8.164058 4.405570 35 H 5.086671 6.132221 3.322114 10.948006 6.144753 36 H 6.905422 8.931129 3.350740 7.717316 8.204693 37 H 6.918043 9.122094 4.073499 5.635882 8.121076 38 H 8.106629 10.337697 5.835992 3.492965 9.147552 39 H 6.643633 8.709097 4.891968 3.494597 7.511301 40 H 5.140428 7.238455 2.525337 5.647573 6.237449 41 H 4.191288 4.574245 4.924598 10.701385 4.596537 42 H 7.127236 6.259272 8.281616 14.917955 7.135552 43 H 6.715956 6.098120 7.452817 14.705649 6.979616 44 H 3.262330 3.955784 4.086575 10.979609 4.118018 45 H 2.523948 4.187082 2.766766 9.224335 3.751688 46 H 5.647111 6.983144 2.990330 9.638428 6.682046 47 H 6.642247 7.932045 3.470389 10.546058 7.752096 48 H 6.087278 6.954632 4.179378 11.327153 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900463 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969521 2.522641 1.504327 2.481264 17 C 7.214228 4.789526 4.817904 3.915590 4.672657 18 C 6.679912 4.387733 4.270433 3.670836 4.346815 19 C 10.391911 8.972298 8.928729 8.920190 9.263474 20 C 7.398472 5.368954 5.283191 4.933639 5.478399 21 C 8.385261 6.411814 6.528686 6.146397 6.769184 22 C 9.267080 7.492000 7.595348 7.344708 7.885267 23 C 9.273064 7.683515 7.629577 7.543540 7.934340 24 C 8.390438 6.839735 6.598434 6.599146 6.872939 25 C 7.412172 5.641161 5.343147 5.237147 5.562526 26 C 3.318744 2.518393 1.525001 2.537999 2.998038 27 C 3.750011 3.587764 2.534549 3.622799 3.664441 28 C 4.414686 4.729558 3.809677 4.770185 4.655593 29 C 4.715139 5.089838 4.354473 5.125940 5.093824 30 C 4.373485 4.400055 3.851707 4.424454 4.634584 31 C 3.677642 3.114001 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220395 6.637047 7.642810 33 H 1.081057 2.859021 3.599917 4.874420 5.924524 34 H 4.410022 2.664944 1.923682 2.471601 3.067170 35 H 4.907347 2.736546 2.168929 1.093389 2.154307 36 H 8.131574 5.747482 5.877201 4.951752 5.671773 37 H 8.624476 6.564727 6.820905 6.312940 7.046935 38 H 10.102359 8.352792 8.556924 8.275478 8.863711 39 H 8.642974 7.296939 6.939619 7.074875 7.214824 40 H 6.866416 5.154965 4.627401 4.613626 4.791186 41 H 4.043550 3.828278 2.726058 3.862696 3.817678 42 H 5.547868 6.138120 5.438361 6.176545 6.057198 43 H 5.015773 5.080936 4.701112 5.099687 5.347008 44 H 2.718236 1.091119 2.189607 2.812000 4.224004 45 H 3.299836 1.091289 2.177407 2.732536 4.178643 46 H 6.089388 4.226983 2.788240 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882590 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502870 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764075 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291531 6.763582 27 C 4.872209 7.236516 6.551005 10.521230 7.366522 28 C 6.127006 8.529815 7.904012 11.855470 8.746309 29 C 6.579275 8.992528 8.553770 12.908691 9.547262 30 C 5.875335 8.224133 7.968030 12.731898 9.097778 31 C 4.534173 6.862472 6.616150 11.492463 7.770221 32 H 6.775209 7.952549 7.069754 8.922552 7.168485 33 H 5.731835 7.624320 7.225374 11.305251 8.091918 34 H 2.424963 4.174892 3.159769 7.100834 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491804 1.080595 2.215959 6.607607 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187381 5.883516 4.634031 2.675949 3.408586 40 H 3.784226 4.035150 2.687723 4.592601 2.152538 41 H 4.888302 7.131444 6.270166 9.754730 6.898842 42 H 7.643389 10.059172 9.630045 13.925761 10.617329 43 H 6.521598 8.786907 8.671810 13.628011 9.876389 44 H 3.380719 5.140498 5.009562 9.886036 6.131326 45 H 2.556097 3.926753 3.539930 8.133375 4.485728 46 H 2.767020 4.796515 4.187919 8.574011 5.084247 47 H 2.690501 4.482189 4.395345 9.435560 5.581936 48 H 3.436352 5.706914 5.403328 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077981 9.032040 7.923376 6.713082 27 C 8.699050 9.606443 9.360524 8.138297 7.054100 28 C 10.082310 10.989711 10.719048 9.474670 8.415058 29 C 10.847274 11.854352 11.709781 10.519737 9.378702 30 C 10.332489 11.439688 11.458105 10.362613 9.132392 31 C 8.979036 10.110204 10.190366 9.147510 7.885489 32 H 7.943636 8.395261 8.128032 7.365045 6.854868 33 H 9.105257 10.071994 10.136098 9.237110 8.178807 34 H 5.104354 5.999799 5.847218 4.730688 3.536768 35 H 6.804396 8.074371 8.403292 7.546322 6.171299 36 H 2.932216 4.252797 5.275675 5.288836 4.291820 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148280 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248793 9.041560 8.664537 7.390544 6.407665 42 H 11.924369 12.920357 12.746737 11.535999 10.416940 43 H 11.065026 12.224422 12.325615 11.275702 10.012771 44 H 7.095823 8.254558 8.567907 7.791589 6.555202 45 H 5.426069 6.526898 6.826059 6.107591 4.917578 46 H 6.441023 7.428544 7.307740 6.150734 4.920198 47 H 6.779440 7.936112 8.091527 7.126723 5.814435 48 H 7.832108 8.935125 8.935181 7.822342 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629901 5.619065 6.440076 7.202247 7.211436 33 H 3.172075 3.703034 4.116867 4.106653 3.623224 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312807 9.601027 10.033283 9.220305 37 H 8.340946 9.144515 10.515106 11.166615 10.527349 38 H 10.056287 10.630403 12.016023 12.851383 12.390609 39 H 8.145696 8.175629 9.457349 10.594624 10.579476 40 H 5.894183 6.118567 7.456555 8.468913 8.314536 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437674 46 H 3.324185 3.653526 4.732288 5.436889 5.220203 47 H 4.007456 4.726534 5.637321 5.957366 5.402894 48 H 2.666444 3.192163 3.926547 4.232578 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474622 0.000000 33 H 3.117317 4.163052 0.000000 34 H 4.435089 5.036645 4.986970 0.000000 35 H 2.835092 7.123749 4.777173 3.475618 0.000000 36 H 7.860576 8.756934 8.545841 5.217596 5.207685 37 H 9.150218 8.398935 9.278583 5.632686 6.818062 38 H 11.044915 9.150109 10.910405 7.023275 8.942725 39 H 9.441978 7.419271 9.515332 5.019749 8.084178 40 H 7.127333 6.491050 7.595119 2.753077 5.630430 41 H 3.369629 5.282304 4.264252 3.172367 4.523660 42 H 3.390745 7.983878 4.873755 6.933488 6.066399 43 H 2.136478 7.999740 4.121408 6.557029 4.578823 44 H 2.812317 5.156040 2.675543 3.644548 2.557510 45 H 4.109064 4.601945 3.786094 2.558160 3.022572 46 H 4.247106 7.425422 6.268183 2.647002 3.063004 47 H 4.426436 8.600797 6.839898 3.875614 2.512435 48 H 3.062672 7.887867 5.748525 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312330 0.000000 38 H 4.712328 2.456640 0.000000 39 H 6.302779 4.960081 4.306718 0.000000 40 H 4.763975 4.301182 4.959073 2.472385 0.000000 41 H 8.208477 8.804988 10.087244 7.326256 5.427368 42 H 11.096040 12.249677 13.922762 11.569299 9.486819 43 H 9.734052 11.176901 13.144239 11.544601 9.236346 44 H 6.031462 7.107708 9.061894 8.306675 6.113720 45 H 4.832184 5.528418 7.345206 6.678902 4.606626 46 H 5.807443 6.876693 8.453531 6.377393 4.041548 47 H 5.372295 6.965101 8.864925 7.545361 5.158031 48 H 6.703050 8.112079 9.924214 8.087383 5.702740 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994779 4.537599 0.000000 45 H 4.566660 7.201652 6.089240 1.771889 0.000000 46 H 3.494564 6.391082 6.054789 4.766834 4.410028 47 H 4.896178 6.870490 5.981922 4.905977 4.824390 48 H 3.557187 5.128726 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293910 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846989865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000026 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1396 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2444 619. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000093 0.000000650 0.000000210 2 9 0.000000307 0.000001043 0.000000631 3 9 -0.000000360 0.000000436 -0.000000090 4 8 -0.000000145 -0.000000025 -0.000000191 5 7 0.000000729 0.000000089 0.000000257 6 7 0.000000814 -0.000000640 0.000000350 7 7 0.000000716 -0.000000393 0.000000265 8 7 -0.000000362 0.000000100 -0.000000042 9 7 -0.000000446 -0.000001990 -0.000001111 10 6 0.000000766 -0.000000895 0.000000408 11 6 0.000000849 -0.000000037 0.000000553 12 6 0.000000459 -0.000000015 0.000000370 13 6 0.000000145 0.000000450 0.000000137 14 6 -0.000000140 0.000000575 0.000000186 15 6 -0.000000548 0.000000735 -0.000000067 16 6 0.000000017 0.000000373 -0.000000005 17 6 0.000000047 0.000000240 -0.000000001 18 6 -0.000000109 -0.000000237 -0.000000011 19 6 -0.000000351 -0.000001687 -0.000000915 20 6 -0.000000215 -0.000000463 -0.000000293 21 6 -0.000000053 -0.000000680 -0.000000444 22 6 -0.000000008 -0.000001074 -0.000000577 23 6 -0.000000423 -0.000001222 -0.000000734 24 6 -0.000000519 -0.000001099 -0.000000751 25 6 -0.000000356 -0.000000743 -0.000000469 26 6 0.000000036 0.000000515 0.000000211 27 6 -0.000000132 0.000000386 -0.000000008 28 6 -0.000000227 0.000000539 0.000000199 29 6 -0.000000043 0.000000949 0.000000296 30 6 0.000000122 0.000001090 0.000000474 31 6 0.000000101 0.000000913 0.000000487 32 1 0.000000951 -0.000001018 0.000000202 33 1 0.000000895 0.000000191 0.000000717 34 1 -0.000000229 -0.000000108 -0.000000044 35 1 -0.000000015 0.000000917 0.000000331 36 1 0.000000029 0.000000170 0.000000104 37 1 0.000000068 -0.000000485 -0.000000157 38 1 -0.000000019 -0.000001190 -0.000000508 39 1 -0.000000596 -0.000001283 -0.000000887 40 1 -0.000000502 -0.000000603 -0.000000565 41 1 -0.000000296 0.000000135 -0.000000160 42 1 -0.000000085 0.000001071 0.000000382 43 1 0.000000211 0.000001365 0.000000704 44 1 0.000000593 0.000000436 0.000000519 45 1 0.000000464 0.000000064 0.000000386 46 1 -0.000000726 0.000000539 -0.000000272 47 1 -0.000000722 0.000000957 -0.000000080 48 1 -0.000000601 0.000000962 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001990 RMS 0.000000587 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 0.000000050 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 49 DE= -5.00D-11 DEPred=-2.49D-11 R= 2.01D+00 Trust test= 2.01D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00193 0.00265 0.00302 0.00398 0.00464 Eigenvalues --- 0.00803 0.00945 0.01236 0.01406 0.01625 Eigenvalues --- 0.01796 0.01914 0.02044 0.02068 0.02075 Eigenvalues --- 0.02129 0.02140 0.02169 0.02176 0.02184 Eigenvalues --- 0.02189 0.02202 0.02209 0.02222 0.02229 Eigenvalues --- 0.02236 0.02254 0.02264 0.02297 0.02401 Eigenvalues --- 0.02480 0.02488 0.03093 0.04615 0.04619 Eigenvalues --- 0.04892 0.05096 0.05421 0.05539 0.05580 Eigenvalues --- 0.05737 0.06010 0.06474 0.06699 0.07050 Eigenvalues --- 0.07415 0.08542 0.08565 0.09814 0.12585 Eigenvalues --- 0.14940 0.15512 0.15819 0.15880 0.15953 Eigenvalues --- 0.15996 0.16000 0.16001 0.16003 0.16015 Eigenvalues --- 0.16023 0.16101 0.16159 0.16881 0.18504 Eigenvalues --- 0.18899 0.19290 0.20688 0.22019 0.22104 Eigenvalues --- 0.22445 0.22922 0.23035 0.23340 0.23815 Eigenvalues --- 0.24049 0.24610 0.24732 0.24848 0.24967 Eigenvalues --- 0.25075 0.25116 0.25800 0.25946 0.26780 Eigenvalues --- 0.27371 0.29093 0.29302 0.29460 0.31031 Eigenvalues --- 0.32300 0.33530 0.34435 0.34491 0.34532 Eigenvalues --- 0.34615 0.34707 0.34815 0.35164 0.35334 Eigenvalues --- 0.35414 0.35460 0.35466 0.35492 0.35534 Eigenvalues --- 0.35690 0.35939 0.35969 0.36387 0.36803 Eigenvalues --- 0.39650 0.40291 0.40878 0.41787 0.42336 Eigenvalues --- 0.42874 0.44034 0.45365 0.45776 0.46566 Eigenvalues --- 0.46747 0.46818 0.47419 0.47592 0.47672 Eigenvalues --- 0.47997 0.48367 0.49277 0.51180 0.51720 Eigenvalues --- 0.52266 0.53659 0.54324 0.56048 0.59230 Eigenvalues --- 0.62985 0.67564 1.25885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.76651984D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93456996D-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 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 -0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84277 0.00000 0.00000 -0.00000 -0.00000 2.84277 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 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-0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 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D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.243472D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965424 7.979016 6.698545 2 9 0 -1.994853 10.816553 2.790159 3 9 0 2.389858 9.347520 -0.042767 4 8 0 1.083864 8.428608 4.478997 5 7 0 1.111215 11.213437 5.091373 6 7 0 2.123740 10.940276 5.942239 7 7 0 2.684204 12.647517 4.567207 8 7 0 -0.489077 7.380161 6.492150 9 7 0 3.766012 4.200567 11.973165 10 6 0 3.039597 11.825028 5.587930 11 6 0 1.462962 12.228916 4.281326 12 6 0 -0.109883 10.438922 5.113593 13 6 0 -0.053385 9.196319 4.181821 14 6 0 -1.352369 8.343989 4.379153 15 6 0 -1.368970 7.118750 3.455544 16 6 0 -1.474967 7.895319 5.809769 17 6 0 -2.183586 7.277631 8.053905 18 6 0 -0.863876 7.030633 7.772014 19 6 0 2.981153 4.682658 11.262831 20 6 0 0.123825 6.434240 8.682001 21 6 0 -0.110423 6.363707 10.063711 22 6 0 0.820137 5.787987 10.913046 23 6 0 2.016447 5.274519 10.390344 24 6 0 2.266065 5.346398 9.012742 25 6 0 1.325715 5.921520 8.172206 26 6 0 0.070947 9.646302 2.730033 27 6 0 1.187496 9.285903 1.973625 28 6 0 1.301716 9.710972 0.658686 29 6 0 0.337329 10.494434 0.043744 30 6 0 -0.781228 10.861122 0.785599 31 6 0 -0.893295 10.436208 2.099748 32 1 0 3.996159 11.881755 6.090258 33 1 0 0.807135 12.628782 3.520614 34 1 0 0.900370 7.982362 5.329519 35 1 0 -2.211012 8.978545 4.143416 36 1 0 -2.733782 7.069910 8.960449 37 1 0 -1.020510 6.777284 10.485577 38 1 0 0.631014 5.740874 11.980036 39 1 0 3.191120 4.949397 8.608502 40 1 0 1.514292 5.970378 7.105659 41 1 0 1.960590 8.673589 2.420555 42 1 0 0.460209 10.807774 -0.986855 43 1 0 -1.568151 11.472146 0.357353 44 1 0 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6.345598 9.526644 4.978047 5.926456 18 C 2.543279 6.358552 8.776421 4.073326 5.346277 19 C 8.189045 11.583241 12.244474 7.978236 9.177943 20 C 3.982950 7.642464 9.473314 4.750202 6.058736 21 C 4.699425 8.734041 10.830302 6.072822 7.052406 22 C 6.073968 9.959515 11.626012 6.959843 7.963172 23 C 6.764814 10.225824 11.206185 6.764763 8.010573 24 C 6.297195 9.316574 9.900836 5.608250 7.150732 25 C 4.981851 7.997122 8.964132 4.470322 6.127147 26 C 5.267682 2.375001 3.626988 2.359588 3.018940 27 C 6.424918 3.624495 2.348469 2.650016 3.666274 28 C 7.595265 4.078340 1.344689 4.035677 4.684272 29 C 7.843589 3.617407 2.352822 4.949386 5.156979 30 C 6.931103 2.343744 3.610120 4.799675 4.716477 31 C 5.610743 1.354533 4.068748 3.687877 3.684015 32 H 8.004063 6.922249 6.827632 4.796025 3.125272 33 H 6.778774 3.415973 5.096016 4.317006 2.136106 34 H 4.101049 4.781559 5.739659 0.977851 3.246693 35 H 2.845502 2.292663 6.231234 3.357268 4.114676 36 H 2.448743 7.256434 10.606465 6.041846 6.850006 37 H 4.423625 8.745541 11.361459 6.575277 7.302133 38 H 6.770361 10.821808 12.674748 7.980888 8.810972 39 H 7.122468 9.755560 9.738068 5.796400 7.478930 40 H 4.926278 7.377198 7.954352 3.623192 5.631118 41 H 6.561192 4.513805 2.589674 2.250743 3.782266 42 H 8.877060 4.504802 2.597535 5.993739 6.126436 43 H 7.373266 2.555470 4.509985 5.769251 5.445813 44 H 4.151665 2.316258 6.157921 3.361806 2.072339 45 H 3.496617 3.845485 6.772846 2.721915 2.044254 46 H 4.208796 4.651898 5.471658 2.629843 5.188887 47 H 3.463764 4.389286 6.573073 3.945370 5.962498 48 H 4.611299 3.468074 4.882078 3.364857 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450128 6.443614 0.000000 9 N 9.191997 11.285808 7.632635 0.000000 10 C 1.321785 1.358185 5.746825 9.971525 0.000000 11 C 2.203600 1.322266 5.675265 11.354418 2.087132 12 C 2.434560 3.603242 3.376422 10.049545 3.473545 13 C 3.298535 4.421954 2.970839 10.012511 4.295787 14 C 4.611646 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944875 3.172307 10.365023 6.792024 16 C 4.715930 6.436307 1.304995 8.894183 5.989417 17 C 6.035492 8.042892 2.306719 7.760581 7.351292 18 C 5.249689 7.376249 1.378657 6.862565 6.556947 19 C 8.258429 10.409541 6.486787 1.163181 9.122575 20 C 5.640064 7.879840 2.462897 5.393197 6.865537 21 C 6.551565 8.803849 3.732640 4.832384 7.731835 22 C 7.276977 9.528775 4.877845 3.510261 8.350373 23 C 7.204023 9.418913 5.089920 2.592233 8.186524 24 C 6.382767 8.558268 4.252103 3.510965 7.368876 25 C 5.549551 7.751164 2.871183 4.833633 6.668379 26 C 4.025742 4.383106 4.427476 11.346586 4.661256 27 C 4.400387 4.501917 5.182646 11.510873 4.789639 28 C 5.486606 5.080463 6.532145 12.823991 5.637988 29 C 6.179182 5.532207 7.208578 13.916886 6.309575 30 C 5.919125 5.431481 6.690828 13.791375 6.212101 31 C 4.911346 4.876141 5.366192 12.572856 5.437267 32 H 2.101011 2.151116 6.367355 9.677923 1.081925 33 H 3.232455 2.149209 6.169134 12.297779 3.147015 34 H 3.259036 5.052410 1.909168 8.164062 4.405581 35 H 5.086671 6.132218 3.322115 10.948007 6.144752 36 H 6.905422 8.931117 3.350740 7.717312 8.204691 37 H 6.918001 9.122041 4.073492 5.635883 8.121031 38 H 8.106603 10.337666 5.835988 3.492965 9.147526 39 H 6.643711 8.709195 4.891973 3.494596 7.511399 40 H 5.140512 7.238550 2.525345 5.647573 6.237546 41 H 4.191270 4.574258 4.924602 10.701393 4.596529 42 H 7.127218 6.259266 8.281618 14.917963 7.135533 43 H 6.715944 6.098106 7.452817 14.705653 6.979599 44 H 3.262333 3.955779 4.086571 10.979611 4.118017 45 H 2.523954 4.187081 2.766766 9.224337 3.751691 46 H 5.647108 6.983157 2.990327 9.638421 6.682050 47 H 6.642247 7.932051 3.470386 10.546050 7.752099 48 H 6.087271 6.954637 4.179376 11.327148 6.993956 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900471 3.918925 2.564087 1.534452 0.000000 16 C 5.454138 2.969516 2.522640 1.504326 2.481265 17 C 7.214215 4.789514 4.817900 3.915590 4.672662 18 C 6.679912 4.387727 4.270431 3.670836 4.346815 19 C 10.391936 8.972302 8.928733 8.920190 9.263469 20 C 7.398480 5.368951 5.283191 4.933639 5.478398 21 C 8.385237 6.411789 6.528673 6.146393 6.769188 22 C 9.267065 7.491981 7.595338 7.344705 7.885269 23 C 9.273084 7.683517 7.629579 7.543539 7.934336 24 C 8.390490 6.839758 6.598450 6.599149 6.872930 25 C 7.412222 5.641186 5.343164 5.237151 5.562517 26 C 3.318751 2.518393 1.525001 2.537999 2.998041 27 C 3.750026 3.587764 2.534549 3.622800 3.664445 28 C 4.414698 4.729558 3.809677 4.770186 4.655598 29 C 4.715144 5.089838 4.354474 5.125941 5.093828 30 C 4.373483 4.400056 3.851707 4.424454 4.634587 31 C 3.677640 3.114001 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220393 6.637049 7.642811 33 H 1.081057 2.859019 3.599929 4.874423 5.924536 34 H 4.410038 2.664943 1.923682 2.471600 3.067168 35 H 4.907343 2.736546 2.168929 1.093389 2.154307 36 H 8.131556 5.747468 5.877197 4.951753 5.671779 37 H 8.624422 6.564681 6.820880 6.312932 7.046942 38 H 10.102325 8.352762 8.556908 8.275473 8.863715 39 H 8.643054 7.296978 6.939645 7.074881 7.214811 40 H 6.866498 5.155013 4.627433 4.613633 4.791169 41 H 4.043569 3.828278 2.726059 3.862698 3.817682 42 H 5.547872 6.138120 5.438361 6.176545 6.057202 43 H 5.015766 5.080937 4.701112 5.099686 5.347010 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732537 4.178644 46 H 6.089402 4.226982 2.788242 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882598 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028626 2.502869 3.717749 1.403200 22 C 5.979279 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206887 4.270345 1.429052 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486885 3.718496 1.402609 26 C 3.865302 6.247970 5.756491 10.291535 6.763583 27 C 4.872211 7.236516 6.551007 10.521237 7.366525 28 C 6.127007 8.529815 7.904014 11.855477 8.746312 29 C 6.579275 8.992526 8.553770 12.908698 9.547264 30 C 5.875334 8.224129 7.968029 12.731902 9.097779 31 C 4.534172 6.862467 6.616148 11.492466 7.770221 32 H 6.775217 7.952554 7.069769 8.922598 7.168509 33 H 5.731831 7.624301 7.225369 11.305272 8.091921 34 H 2.424962 4.174891 3.159768 7.100838 3.773439 35 H 2.119404 4.264480 4.333112 9.803024 5.702956 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829048 2.741554 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187385 5.883512 4.634031 2.675948 3.408585 40 H 3.784230 4.035143 2.687722 4.592601 2.152537 41 H 4.888305 7.131446 6.270169 9.754738 6.898847 42 H 7.643389 10.059170 9.630046 13.925768 10.617331 43 H 6.521596 8.786902 8.671808 13.628014 9.876388 44 H 3.380709 5.140479 5.009551 9.886037 6.131318 45 H 2.556094 3.926740 3.539923 8.133376 4.485723 46 H 2.767021 4.796521 4.187920 8.574005 5.084245 47 H 2.690502 4.482198 4.395347 9.435554 5.581935 48 H 3.436352 5.706919 5.403329 10.241735 6.526339 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077972 9.032044 7.923392 6.713098 27 C 8.699041 9.606437 9.360530 8.138316 7.054119 28 C 10.082301 10.989705 10.719054 9.474688 8.415076 29 C 10.847264 11.854345 11.709786 10.519754 9.378718 30 C 10.332477 11.439679 11.458108 10.362628 9.132407 31 C 8.979023 10.110194 10.190369 9.147525 7.885503 32 H 7.943626 8.395261 8.128073 7.365122 6.854938 33 H 9.105229 10.071976 10.136114 9.237157 8.178851 34 H 5.104343 5.999791 5.847221 4.730704 3.536787 35 H 6.804391 8.074368 8.403292 7.546326 6.171304 36 H 2.932221 4.252799 5.275671 5.288828 4.291812 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248786 9.041556 8.664544 7.390564 6.407686 42 H 11.924359 12.920350 12.746742 11.536016 10.416956 43 H 11.065013 12.224412 12.325617 11.275716 10.012784 44 H 7.095794 8.254535 8.567906 7.791607 6.555221 45 H 5.426041 6.526876 6.826059 6.107611 4.917601 46 H 6.441026 7.428546 7.307735 6.150722 4.920186 47 H 6.779450 7.936118 8.091522 7.126706 5.814418 48 H 7.832109 8.935126 8.935177 7.822335 6.540119 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629890 5.619049 6.440054 7.202225 7.211417 33 H 3.172094 3.703066 4.116899 4.106676 3.623234 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059572 4.106497 36 H 7.302218 8.312807 9.601027 10.033281 9.220301 37 H 8.340923 9.144495 10.515086 11.166594 10.527325 38 H 10.056272 10.630389 12.016009 12.851368 12.390593 39 H 8.145722 8.175659 9.457379 10.594652 10.579502 40 H 5.894214 6.118601 7.456587 8.468942 8.314563 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744966 3.995997 4.936603 4.994403 4.058951 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324189 3.653533 4.732296 5.436895 5.220208 47 H 4.007458 4.726538 5.637326 5.957370 5.402896 48 H 2.666446 3.192166 3.926551 4.232582 3.843514 31 32 33 34 35 31 C 0.000000 32 H 6.474608 0.000000 33 H 3.117324 4.163051 0.000000 34 H 4.435089 5.036655 4.986988 0.000000 35 H 2.835090 7.123749 4.777167 3.475618 0.000000 36 H 7.860571 8.756938 8.545816 5.217594 5.207686 37 H 9.150193 8.398894 9.278525 5.632666 6.818053 38 H 11.044898 9.150088 10.910368 7.023262 8.942720 39 H 9.442003 7.419382 9.515406 5.019775 8.084185 40 H 7.127360 6.491154 7.595193 2.753117 5.630438 41 H 3.369629 5.282290 4.264287 3.172370 4.523660 42 H 3.390745 7.983853 4.873777 6.933489 6.066397 43 H 2.136478 7.999721 4.121409 6.557029 4.578820 44 H 2.812319 5.156041 2.675532 3.644546 2.557505 45 H 4.109066 4.601949 3.786088 2.558157 3.022576 46 H 4.247110 7.425424 6.268202 2.646998 3.063004 47 H 4.426437 8.600800 6.839905 3.875612 2.512434 48 H 3.062676 7.887862 5.748540 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312346 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302769 4.960081 4.306718 0.000000 40 H 4.763964 4.301181 4.959073 2.472386 0.000000 41 H 8.208479 8.804970 10.087233 7.326288 5.427405 42 H 11.096038 12.249655 13.922748 11.569327 9.486847 43 H 9.734046 11.176876 13.144222 11.544625 9.236371 44 H 6.031441 7.107658 9.061860 8.306709 6.113759 45 H 4.832169 5.528368 7.345173 6.678938 4.606672 46 H 5.807450 6.876701 8.453536 6.377376 4.041525 47 H 5.372306 6.965119 8.864938 7.545337 5.158000 48 H 6.703056 8.112083 9.924217 8.087372 5.702728 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994782 4.537602 0.000000 45 H 4.566658 7.201652 6.089242 1.771889 0.000000 46 H 3.494572 6.391089 6.054794 4.766831 4.410026 47 H 4.896183 6.870494 5.981923 4.905972 4.824391 48 H 3.557189 5.128730 4.539439 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843342938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3127. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3014 2546. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3127. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3641 726. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000049 0.000000577 0.000000333 2 9 0.000000314 0.000001053 0.000000620 3 9 -0.000000343 0.000000406 -0.000000081 4 8 -0.000000052 -0.000000037 -0.000000180 5 7 0.000000491 -0.000000309 0.000000463 6 7 0.000000637 -0.000000436 0.000000209 7 7 0.000001183 -0.000000513 0.000000584 8 7 -0.000000110 0.000000023 -0.000000261 9 7 -0.000000461 -0.000001972 -0.000001131 10 6 0.000000867 -0.000000588 0.000000165 11 6 0.000000834 -0.000000116 0.000000563 12 6 0.000000495 0.000000230 0.000000332 13 6 -0.000000032 0.000000347 0.000000166 14 6 -0.000000191 0.000000554 0.000000122 15 6 -0.000000581 0.000000836 -0.000000033 16 6 -0.000000164 0.000000418 0.000000130 17 6 -0.000000163 0.000000229 0.000000023 18 6 -0.000000166 -0.000000031 -0.000000092 19 6 -0.000000318 -0.000001695 -0.000000877 20 6 -0.000000176 -0.000000519 -0.000000375 21 6 -0.000000106 -0.000000670 -0.000000290 22 6 -0.000000194 -0.000001061 -0.000000501 23 6 -0.000000283 -0.000001302 -0.000000709 24 6 -0.000000413 -0.000001086 -0.000000767 25 6 -0.000000403 -0.000000687 -0.000000596 26 6 0.000000007 0.000000527 0.000000239 27 6 -0.000000168 0.000000360 0.000000069 28 6 -0.000000239 0.000000619 0.000000070 29 6 -0.000000032 0.000000910 0.000000352 30 6 0.000000115 0.000001072 0.000000558 31 6 0.000000111 0.000000910 0.000000419 32 1 0.000000879 -0.000001055 0.000000174 33 1 0.000000798 0.000000247 0.000000595 34 1 -0.000000121 -0.000000177 -0.000000089 35 1 -0.000000018 0.000000873 0.000000351 36 1 -0.000000021 0.000000181 0.000000047 37 1 0.000000083 -0.000000543 -0.000000153 38 1 -0.000000045 -0.000001203 -0.000000501 39 1 -0.000000568 -0.000001259 -0.000000917 40 1 -0.000000463 -0.000000571 -0.000000561 41 1 -0.000000267 0.000000087 -0.000000122 42 1 -0.000000087 0.000001071 0.000000385 43 1 0.000000226 0.000001360 0.000000702 44 1 0.000000588 0.000000445 0.000000601 45 1 0.000000481 0.000000033 0.000000321 46 1 -0.000000689 0.000000520 -0.000000256 47 1 -0.000000689 0.000000981 -0.000000078 48 1 -0.000000594 0.000000960 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001972 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000042 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 50 DE= 4.91D-11 DEPred=-1.24D-11 R=-3.95D+00 Trust test=-3.95D+00 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00195 0.00255 0.00307 0.00398 0.00494 Eigenvalues --- 0.00797 0.00941 0.01218 0.01414 0.01623 Eigenvalues --- 0.01797 0.01913 0.02043 0.02068 0.02074 Eigenvalues --- 0.02129 0.02139 0.02168 0.02176 0.02184 Eigenvalues --- 0.02190 0.02202 0.02209 0.02223 0.02229 Eigenvalues --- 0.02236 0.02253 0.02264 0.02298 0.02398 Eigenvalues --- 0.02480 0.02488 0.03092 0.04601 0.04625 Eigenvalues --- 0.04865 0.05095 0.05435 0.05539 0.05579 Eigenvalues --- 0.05769 0.06001 0.06438 0.06701 0.07063 Eigenvalues --- 0.07415 0.08536 0.08558 0.09808 0.12585 Eigenvalues --- 0.14957 0.15506 0.15809 0.15868 0.15952 Eigenvalues --- 0.15996 0.15999 0.16001 0.16003 0.16015 Eigenvalues --- 0.16023 0.16100 0.16164 0.16889 0.18458 Eigenvalues --- 0.18827 0.19295 0.20630 0.21998 0.22066 Eigenvalues --- 0.22385 0.22913 0.23008 0.23359 0.23820 Eigenvalues --- 0.24041 0.24610 0.24731 0.24847 0.24969 Eigenvalues --- 0.25076 0.25120 0.25806 0.25956 0.26796 Eigenvalues --- 0.27352 0.29096 0.29334 0.29465 0.31042 Eigenvalues --- 0.32303 0.33534 0.34417 0.34487 0.34529 Eigenvalues --- 0.34590 0.34706 0.34814 0.35166 0.35334 Eigenvalues --- 0.35414 0.35457 0.35466 0.35492 0.35537 Eigenvalues --- 0.35690 0.35957 0.35975 0.36385 0.36797 Eigenvalues --- 0.39648 0.40275 0.40896 0.41794 0.42332 Eigenvalues --- 0.42862 0.44018 0.45367 0.45667 0.46565 Eigenvalues --- 0.46701 0.46817 0.47391 0.47595 0.47677 Eigenvalues --- 0.47998 0.48410 0.49255 0.51126 0.51691 Eigenvalues --- 0.52209 0.53662 0.54301 0.56063 0.59207 Eigenvalues --- 0.63072 0.67527 1.25885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.97832983D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95042649D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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=-1.102816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979008 6.698545 2 9 0 -1.994853 10.816561 2.790160 3 9 0 2.389848 9.347506 -0.042771 4 8 0 1.083859 8.428609 4.478996 5 7 0 1.111223 11.213432 5.091374 6 7 0 2.123737 10.940272 5.942253 7 7 0 2.684233 12.647488 4.567204 8 7 0 -0.489079 7.380168 6.492153 9 7 0 3.766023 4.200588 11.973164 10 6 0 3.039608 11.825009 5.587940 11 6 0 1.462989 12.228896 4.281316 12 6 0 -0.109882 10.438927 5.113592 13 6 0 -0.053389 9.196322 4.181821 14 6 0 -1.352375 8.343996 4.379156 15 6 0 -1.368982 7.118758 3.455545 16 6 0 -1.474971 7.895324 5.809772 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863879 7.030633 7.772014 19 6 0 2.981161 4.682674 11.262830 20 6 0 0.123824 6.434242 8.682000 21 6 0 -0.110441 6.363671 10.063706 22 6 0 0.820121 5.787955 10.913041 23 6 0 2.016452 5.274531 10.390343 24 6 0 2.266088 5.346447 9.012746 25 6 0 1.325734 5.921564 8.172211 26 6 0 0.070942 9.646302 2.730033 27 6 0 1.187488 9.285897 1.973623 28 6 0 1.301708 9.710963 0.658684 29 6 0 0.337324 10.494429 0.043742 30 6 0 -0.781230 10.861123 0.785598 31 6 0 -0.893298 10.436211 2.099748 32 1 0 3.996165 11.881733 6.090277 33 1 0 0.807173 12.628759 3.520593 34 1 0 0.900366 7.982364 5.329519 35 1 0 -2.211016 8.978554 4.143422 36 1 0 -2.733789 7.069896 8.960446 37 1 0 -1.020545 6.777213 10.485570 38 1 0 0.630985 5.740812 11.980027 39 1 0 3.191158 4.949480 8.608510 40 1 0 1.514324 5.970451 7.105668 41 1 0 1.960580 8.673580 2.420554 42 1 0 0.460204 10.807767 -0.986857 43 1 0 -1.568151 11.472149 0.357352 44 1 0 -0.941383 11.088192 4.835024 45 1 0 -0.252766 10.114985 6.145850 46 1 0 -0.488809 6.497084 3.635189 47 1 0 -2.263942 6.518206 3.637247 48 1 0 -1.370874 7.426659 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926378 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795451 0.000000 5 N 5.446430 3.885975 5.610348 2.851490 0.000000 6 N 5.936387 5.187850 6.199050 3.087219 1.350480 7 N 7.632562 5.329542 5.677007 4.513083 2.192174 8 N 2.556075 5.270759 7.407014 2.761550 4.383727 9 N 9.349360 12.699857 13.144098 9.012919 10.177768 10 C 7.217039 5.847250 6.185880 4.073113 2.083092 11 C 6.596623 4.021804 5.278182 3.824265 1.345771 12 C 4.088696 3.015636 5.833345 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879175 2.439747 3.848407 15 C 3.715605 3.808964 5.597708 2.963037 5.059023 16 C 1.737351 4.233434 7.162256 2.933082 4.267826 17 C 1.714705 6.345606 9.526642 4.978048 5.926465 18 C 2.543279 6.358556 8.776418 4.073327 5.346277 19 C 8.189046 11.583239 12.244465 7.978232 9.177926 20 C 3.982950 7.642467 9.473310 4.750201 6.058730 21 C 4.699424 8.734055 10.830308 6.072833 7.052427 22 C 6.073968 9.959526 11.626016 6.959852 7.963186 23 C 6.764816 10.225823 11.206178 6.764759 8.010560 24 C 6.297196 9.316563 9.900817 5.608233 7.150691 25 C 4.981853 7.997110 8.964114 4.470303 6.127106 26 C 5.267686 2.375001 3.626988 2.359587 3.018942 27 C 6.424919 3.624495 2.348469 2.650014 3.666276 28 C 7.595266 4.078340 1.344689 4.035675 4.684275 29 C 7.843592 3.617407 2.352822 4.949385 5.156983 30 C 6.931108 2.343744 3.610120 4.799674 4.716483 31 C 5.610750 1.354533 4.068748 3.687877 3.684020 32 H 8.004065 6.922259 6.827652 4.796022 3.125272 33 H 6.778797 3.415983 5.095983 4.316984 2.136106 34 H 4.101051 4.781560 5.739657 0.977851 3.246686 35 H 2.845503 2.292665 6.231234 3.357269 4.114677 36 H 2.448742 7.256442 10.606463 6.041848 6.850017 37 H 4.423624 8.745567 11.361476 6.575298 7.302179 38 H 6.770360 10.821826 12.674759 7.980903 8.811001 39 H 7.122470 9.755539 9.738038 5.796372 7.478868 40 H 4.926282 7.377175 7.954320 3.623154 5.631049 41 H 6.561190 4.513804 2.589675 2.250741 3.782265 42 H 8.877063 4.504802 2.597535 5.993738 6.126441 43 H 7.373273 2.555470 4.509985 5.769250 5.445819 44 H 4.151686 2.316258 6.157919 3.361807 2.072340 45 H 3.496630 3.845483 6.772847 2.721917 2.044253 46 H 4.208788 4.651895 5.471651 2.629844 5.188884 47 H 3.463751 4.389285 6.573068 3.945370 5.962497 48 H 4.611292 3.468070 4.882075 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191971 11.285771 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971487 0.000000 11 C 2.203600 1.322266 5.675256 11.354392 2.087132 12 C 2.434560 3.603242 3.376422 10.049539 3.473545 13 C 3.298539 4.421949 2.970837 10.012507 4.295788 14 C 4.611646 5.903356 2.477700 10.051606 5.733073 15 C 5.743412 6.944868 3.172310 10.365029 6.792023 16 C 4.715926 6.436304 1.304995 8.894183 5.989412 17 C 6.035491 8.042900 2.306719 7.760583 7.351293 18 C 5.249682 7.376244 1.378657 6.862566 6.556938 19 C 8.258405 10.409507 6.486787 1.163181 9.122540 20 C 5.640051 7.879827 2.462897 5.393198 6.865520 21 C 6.551580 8.803868 3.732643 4.832384 7.731850 22 C 7.276985 9.528785 4.877848 3.510261 8.350379 23 C 7.204002 9.418884 5.089920 2.592233 8.186494 24 C 6.382716 8.558206 4.252100 3.510965 7.368812 25 C 5.549500 7.751106 2.871179 4.833634 6.668319 26 C 4.025753 4.383104 4.427475 11.346581 4.661263 27 C 4.400402 4.501910 5.182643 11.510865 4.789647 28 C 5.486623 5.080460 6.532142 12.823983 5.638000 29 C 6.179198 5.532210 7.208576 13.916879 6.309589 30 C 5.919138 5.431489 6.690827 13.791369 6.212115 31 C 4.911357 4.876147 5.366191 12.572852 5.437278 32 H 2.101011 2.151116 6.367339 9.677877 1.081925 33 H 3.232455 2.149209 6.169128 12.297756 3.147015 34 H 3.259033 5.052394 1.909166 8.164058 4.405571 35 H 5.086671 6.132220 3.322114 10.948006 6.144753 36 H 6.905423 8.931129 3.350740 7.717316 8.204694 37 H 6.918042 9.122092 4.073498 5.635882 8.121075 38 H 8.106628 10.337696 5.835992 3.492965 9.147551 39 H 6.643636 8.709102 4.891969 3.494597 7.511305 40 H 5.140431 7.238460 2.525337 5.647573 6.237454 41 H 4.191285 4.574245 4.924598 10.701385 4.596535 42 H 7.127234 6.259271 8.281616 14.917956 7.135549 43 H 6.715955 6.098118 7.452817 14.705649 6.979614 44 H 3.262331 3.955783 4.086575 10.979608 4.118018 45 H 2.523949 4.187082 2.766766 9.224334 3.751689 46 H 5.647111 6.983145 2.990331 9.638429 6.682046 47 H 6.642247 7.932046 3.470389 10.546058 7.752096 48 H 6.087277 6.954632 4.179379 11.327154 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969520 2.522641 1.504327 2.481264 17 C 7.214227 4.789526 4.817904 3.915590 4.672657 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391912 8.972297 8.928729 8.920190 9.263474 20 C 7.398472 5.368953 5.283191 4.933639 5.478400 21 C 8.385259 6.411813 6.528686 6.146397 6.769185 22 C 9.267079 7.491999 7.595347 7.344708 7.885268 23 C 9.273065 7.683514 7.629577 7.543540 7.934341 24 C 8.390441 6.839735 6.598435 6.599146 6.872939 25 C 7.412175 5.641162 5.343148 5.237147 5.562526 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750012 3.587764 2.534549 3.622799 3.664441 28 C 4.414687 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354473 5.125940 5.093824 30 C 4.373485 4.400056 3.851707 4.424454 4.634584 31 C 3.677642 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642811 33 H 1.081057 2.859020 3.599918 4.874420 5.924525 34 H 4.410023 2.664943 1.923682 2.471601 3.067171 35 H 4.907346 2.736546 2.168929 1.093389 2.154307 36 H 8.131573 5.747482 5.877201 4.951752 5.671773 37 H 8.624474 6.564724 6.820904 6.312940 7.046936 38 H 10.102357 8.352790 8.556923 8.275477 8.863712 39 H 8.642978 7.296940 6.939620 7.074876 7.214824 40 H 6.866420 5.154967 4.627402 4.613626 4.791186 41 H 4.043551 3.828278 2.726058 3.862696 3.817679 42 H 5.547868 6.138120 5.438361 6.176545 6.057198 43 H 5.015772 5.080937 4.701113 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732536 4.178643 46 H 6.089389 4.226983 2.788240 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882590 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502870 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291531 6.763582 27 C 4.872209 7.236516 6.551005 10.521230 7.366522 28 C 6.127006 8.529815 7.904012 11.855470 8.746309 29 C 6.579275 8.992528 8.553770 12.908692 9.547262 30 C 5.875335 8.224133 7.968030 12.731898 9.097778 31 C 4.534173 6.862471 6.616150 11.492463 7.770221 32 H 6.775210 7.952550 7.069756 8.922554 7.168487 33 H 5.731834 7.624319 7.225373 11.305252 8.091917 34 H 2.424963 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215959 6.607607 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888302 7.131444 6.270166 9.754731 6.898842 42 H 7.643389 10.059172 9.630045 13.925761 10.617329 43 H 6.521598 8.786907 8.671810 13.628011 9.876389 44 H 3.380718 5.140497 5.009561 9.886036 6.131324 45 H 2.556097 3.926753 3.539929 8.133374 4.485727 46 H 2.767020 4.796516 4.187920 8.574012 5.084247 47 H 2.690501 4.482190 4.395345 9.435561 5.581936 48 H 3.436352 5.706915 5.403329 10.241740 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077980 9.032040 7.923377 6.713082 27 C 8.699050 9.606443 9.360525 8.138298 7.054101 28 C 10.082310 10.989711 10.719048 9.474670 8.415058 29 C 10.847273 11.854352 11.709781 10.519738 9.378702 30 C 10.332489 11.439688 11.458105 10.362614 9.132392 31 C 8.979035 10.110204 10.190366 9.147511 7.885489 32 H 7.943636 8.395262 8.128035 7.365049 6.854871 33 H 9.105255 10.071993 10.136099 9.237112 8.178809 34 H 5.104353 5.999798 5.847218 4.730689 3.536768 35 H 6.804395 8.074371 8.403292 7.546322 6.171299 36 H 2.932216 4.252797 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248793 9.041560 8.664537 7.390544 6.407666 42 H 11.924369 12.920357 12.746737 11.536000 10.416940 43 H 11.065025 12.224421 12.325615 11.275702 10.012771 44 H 7.095821 8.254556 8.567906 7.791589 6.555202 45 H 5.426067 6.526896 6.826058 6.107591 4.917579 46 H 6.441024 7.428545 7.307741 6.150735 4.920198 47 H 6.779441 7.936113 8.091527 7.126723 5.814435 48 H 7.832108 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629900 5.619063 6.440073 7.202244 7.211434 33 H 3.172076 3.703037 4.116870 4.106655 3.623225 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312807 9.601027 10.033283 9.220305 37 H 8.340945 9.144514 10.515105 11.166614 10.527348 38 H 10.056286 10.630402 12.016022 12.851382 12.390609 39 H 8.145697 8.175630 9.457350 10.594625 10.579477 40 H 5.894185 6.118569 7.456557 8.468914 8.314537 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437674 46 H 3.324185 3.653526 4.732289 5.436889 5.220203 47 H 4.007456 4.726535 5.637322 5.957366 5.402894 48 H 2.666444 3.192163 3.926548 4.232578 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474620 0.000000 33 H 3.117317 4.163051 0.000000 34 H 4.435089 5.036646 4.986971 0.000000 35 H 2.835092 7.123749 4.777172 3.475618 0.000000 36 H 7.860576 8.756936 8.545839 5.217596 5.207685 37 H 9.150217 8.398935 9.278580 5.632685 6.818062 38 H 11.044914 9.150110 10.910402 7.023274 8.942725 39 H 9.441979 7.419276 9.515335 5.019750 8.084178 40 H 7.127334 6.491055 7.595122 2.753079 5.630431 41 H 3.369629 5.282302 4.264255 3.172367 4.523660 42 H 3.390745 7.983875 4.873757 6.933488 6.066399 43 H 2.136478 7.999738 4.121408 6.557029 4.578823 44 H 2.812317 5.156041 2.675542 3.644548 2.557509 45 H 4.109065 4.601945 3.786093 2.558160 3.022572 46 H 4.247106 7.425422 6.268184 2.647002 3.063004 47 H 4.426436 8.600798 6.839898 3.875615 2.512435 48 H 3.062672 7.887866 5.748526 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312331 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302779 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208477 8.804987 10.087244 7.326257 5.427370 42 H 11.096040 12.249676 13.922761 11.569300 9.486820 43 H 9.734052 11.176900 13.144239 11.544602 9.236347 44 H 6.031461 7.107705 9.061892 8.306676 6.113721 45 H 4.832183 5.528415 7.345204 6.678903 4.606628 46 H 5.807444 6.876694 8.453532 6.377394 4.041548 47 H 5.372296 6.965102 8.864926 7.545361 5.158030 48 H 6.703050 8.112080 9.924215 8.087383 5.702740 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994780 4.537600 0.000000 45 H 4.566660 7.201652 6.089241 1.771889 0.000000 46 H 3.494565 6.391082 6.054789 4.766833 4.410028 47 H 4.896179 6.870491 5.981922 4.905976 4.824390 48 H 3.557187 5.128726 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293910 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846768896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2274 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 729 43. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000058 0.000000651 0.000000227 2 9 0.000000313 0.000001039 0.000000639 3 9 -0.000000362 0.000000434 -0.000000082 4 8 -0.000000127 -0.000000029 -0.000000150 5 7 0.000000680 0.000000043 0.000000251 6 7 0.000000821 -0.000000670 0.000000384 7 7 0.000000740 -0.000000471 0.000000373 8 7 -0.000000270 0.000000058 -0.000000028 9 7 -0.000000481 -0.000001966 -0.000001144 10 6 0.000000803 -0.000000773 0.000000305 11 6 0.000000877 0.000000020 0.000000507 12 6 0.000000426 0.000000029 0.000000363 13 6 0.000000114 0.000000384 0.000000139 14 6 -0.000000132 0.000000584 0.000000179 15 6 -0.000000564 0.000000751 -0.000000071 16 6 -0.000000074 0.000000402 0.000000005 17 6 0.000000041 0.000000226 -0.000000007 18 6 -0.000000116 -0.000000215 0.000000006 19 6 -0.000000091 -0.000001845 -0.000000678 20 6 -0.000000209 -0.000000472 -0.000000305 21 6 -0.000000081 -0.000000650 -0.000000498 22 6 -0.000000227 -0.000000983 -0.000000492 23 6 -0.000000476 -0.000001191 -0.000000811 24 6 -0.000000472 -0.000001088 -0.000000959 25 6 -0.000000442 -0.000000701 -0.000000498 26 6 0.000000022 0.000000531 0.000000202 27 6 -0.000000130 0.000000386 -0.000000008 28 6 -0.000000219 0.000000552 0.000000174 29 6 -0.000000042 0.000000939 0.000000309 30 6 0.000000125 0.000001090 0.000000476 31 6 0.000000100 0.000000909 0.000000488 32 1 0.000000937 -0.000001039 0.000000208 33 1 0.000000878 0.000000190 0.000000714 34 1 -0.000000223 -0.000000105 -0.000000078 35 1 -0.000000014 0.000000909 0.000000329 36 1 0.000000023 0.000000179 0.000000087 37 1 0.000000096 -0.000000491 -0.000000150 38 1 0.000000002 -0.000001190 -0.000000468 39 1 -0.000000566 -0.000001316 -0.000000885 40 1 -0.000000492 -0.000000619 -0.000000548 41 1 -0.000000297 0.000000131 -0.000000156 42 1 -0.000000086 0.000001073 0.000000381 43 1 0.000000211 0.000001363 0.000000704 44 1 0.000000594 0.000000434 0.000000531 45 1 0.000000471 0.000000050 0.000000384 46 1 -0.000000714 0.000000532 -0.000000267 47 1 -0.000000712 0.000000965 -0.000000078 48 1 -0.000000599 0.000000960 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001966 RMS 0.000000588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000057 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 51 DE= -2.96D-11 DEPred=-1.10D-11 R= 2.68D+00 Trust test= 2.68D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00193 0.00270 0.00301 0.00397 0.00451 Eigenvalues --- 0.00804 0.00948 0.01246 0.01407 0.01625 Eigenvalues --- 0.01796 0.01914 0.02044 0.02068 0.02076 Eigenvalues --- 0.02128 0.02141 0.02167 0.02176 0.02185 Eigenvalues --- 0.02190 0.02202 0.02209 0.02223 0.02229 Eigenvalues --- 0.02237 0.02254 0.02265 0.02298 0.02402 Eigenvalues --- 0.02479 0.02489 0.03096 0.04616 0.04622 Eigenvalues --- 0.04907 0.05096 0.05421 0.05539 0.05580 Eigenvalues --- 0.05726 0.06019 0.06499 0.06703 0.07054 Eigenvalues --- 0.07410 0.08540 0.08564 0.09826 0.12581 Eigenvalues --- 0.14938 0.15510 0.15826 0.15886 0.15952 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16014 Eigenvalues --- 0.16022 0.16105 0.16161 0.16880 0.18525 Eigenvalues --- 0.18908 0.19283 0.20671 0.22020 0.22112 Eigenvalues --- 0.22451 0.22927 0.23027 0.23341 0.23813 Eigenvalues --- 0.24038 0.24617 0.24732 0.24841 0.24967 Eigenvalues --- 0.25077 0.25112 0.25800 0.25972 0.26755 Eigenvalues --- 0.27362 0.29095 0.29308 0.29460 0.31041 Eigenvalues --- 0.32321 0.33522 0.34436 0.34491 0.34531 Eigenvalues --- 0.34622 0.34703 0.34815 0.35188 0.35335 Eigenvalues --- 0.35415 0.35458 0.35468 0.35491 0.35538 Eigenvalues --- 0.35690 0.35950 0.35970 0.36392 0.36810 Eigenvalues --- 0.39656 0.40296 0.41019 0.41825 0.42332 Eigenvalues --- 0.42876 0.44047 0.45369 0.45692 0.46558 Eigenvalues --- 0.46739 0.46819 0.47397 0.47592 0.47677 Eigenvalues --- 0.47996 0.48408 0.49267 0.51118 0.51673 Eigenvalues --- 0.52295 0.53676 0.54294 0.56051 0.59219 Eigenvalues --- 0.63033 0.67568 1.25946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.84925565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93200718D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 -0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84277 0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A37 1.89602 -0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 -0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 -0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 -0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00001 0.00001 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 0.00000 0.00000 -2.92256 D8 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D11 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D12 -3.11409 -0.00000 0.00000 -0.00001 -0.00001 -3.11410 D13 0.03886 -0.00000 0.00000 -0.00001 -0.00001 0.03885 D14 -1.55659 0.00000 0.00000 0.00001 0.00001 -1.55657 D15 2.58038 0.00000 0.00000 0.00002 0.00002 2.58039 D16 0.54177 0.00000 0.00000 0.00002 0.00002 0.54179 D17 1.55216 0.00000 0.00000 0.00002 0.00002 1.55218 D18 -0.59406 0.00000 0.00000 0.00002 0.00002 -0.59404 D19 -2.63266 0.00000 0.00000 0.00002 0.00002 -2.63264 D20 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13369 -0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 0.00000 0.00000 -0.00000 -0.00000 0.00203 D25 3.13177 -0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 -0.00000 0.00000 -0.00001 -0.00001 -3.12398 D28 0.01389 -0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 0.00000 0.00000 -0.00000 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D85 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 -0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D94 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.252378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965420 7.979021 6.698546 2 9 0 -1.994854 10.816550 2.790158 3 9 0 2.389863 9.347526 -0.042765 4 8 0 1.083866 8.428609 4.478998 5 7 0 1.111211 11.213440 5.091373 6 7 0 2.123738 10.940281 5.942236 7 7 0 2.684192 12.647529 4.567210 8 7 0 -0.489075 7.380157 6.492149 9 7 0 3.766008 4.200557 11.973164 10 6 0 3.039591 11.825038 5.587928 11 6 0 1.462951 12.228924 4.281329 12 6 0 -0.109885 10.438921 5.113593 13 6 0 -0.053384 9.196319 4.181821 14 6 0 -1.352367 8.343986 4.379152 15 6 0 -1.368964 7.118746 3.455543 16 6 0 -1.474965 7.895318 5.809768 17 6 0 -2.183583 7.277636 8.053907 18 6 0 -0.863874 7.030633 7.772014 19 6 0 2.981149 4.682649 11.262830 20 6 0 0.123826 6.434239 8.682001 21 6 0 -0.110414 6.363724 10.063713 22 6 0 0.820145 5.788002 10.913048 23 6 0 2.016445 5.274513 10.390343 24 6 0 2.266055 5.346374 9.012738 25 6 0 1.325706 5.921499 8.172203 26 6 0 0.070948 9.646302 2.730034 27 6 0 1.187499 9.285905 1.973626 28 6 0 1.301719 9.710975 0.658688 29 6 0 0.337331 10.494436 0.043745 30 6 0 -0.781226 10.861121 0.785599 31 6 0 -0.893294 10.436206 2.099748 32 1 0 3.996153 11.881768 6.090255 33 1 0 0.807121 12.628790 3.520620 34 1 0 0.900372 7.982361 5.329519 35 1 0 -2.211010 8.978540 4.143413 36 1 0 -2.733779 7.069918 8.960452 37 1 0 -1.020493 6.777318 10.485580 38 1 0 0.631029 5.740903 11.980040 39 1 0 3.191101 4.949357 8.608497 40 1 0 1.514276 5.970344 7.105654 41 1 0 1.960594 8.673593 2.420557 42 1 0 0.460212 10.807776 -0.986853 43 1 0 -1.568150 11.472143 0.357352 44 1 0 -0.941394 11.088178 4.835028 45 1 0 -0.252763 10.114976 6.145852 46 1 0 -0.488790 6.497075 3.635193 47 1 0 -2.263923 6.518191 3.637241 48 1 0 -1.370852 7.426645 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926364 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639530 4.246522 4.795453 0.000000 5 N 5.446411 3.885968 5.610343 2.851497 0.000000 6 N 5.936380 5.187841 6.199026 3.087214 1.350480 7 N 7.632541 5.329528 5.677017 4.513104 2.192174 8 N 2.556075 5.270759 7.407019 2.761553 4.383737 9 N 9.349359 12.699861 13.144109 9.012926 10.177796 10 C 7.217027 5.847238 6.185864 4.073121 2.083091 11 C 6.596597 4.021791 5.278201 3.824287 1.345771 12 C 4.088675 3.015636 5.833345 2.422624 1.446185 13 C 4.036790 2.886378 4.882565 1.403933 2.500469 14 C 2.848637 3.008531 5.879177 2.439746 3.848407 15 C 3.715617 3.808967 5.597714 2.963035 5.059024 16 C 1.737351 4.233430 7.162258 2.933081 4.267826 17 C 1.714705 6.345595 9.526644 4.978045 5.926451 18 C 2.543279 6.358551 8.776421 4.073326 5.346277 19 C 8.189045 11.583243 12.244475 7.978238 9.177952 20 C 3.982949 7.642464 9.473315 4.750203 6.058738 21 C 4.699425 8.734035 10.830297 6.072816 7.052395 22 C 6.073969 9.959510 11.626008 6.959839 7.963166 23 C 6.764814 10.225825 11.206186 6.764764 8.010580 24 C 6.297194 9.316580 9.900842 5.608257 7.150751 25 C 4.981850 7.997127 8.964139 4.470330 6.127167 26 C 5.267680 2.375001 3.626988 2.359588 3.018938 27 C 6.424917 3.624495 2.348469 2.650016 3.666273 28 C 7.595264 4.078340 1.344689 4.035677 4.684270 29 C 7.843587 3.617407 2.352822 4.949386 5.156976 30 C 6.931100 2.343744 3.610120 4.799675 4.716475 31 C 5.610741 1.354533 4.068747 3.687877 3.684013 32 H 8.004059 6.922246 6.827626 4.796026 3.125272 33 H 6.778763 3.415970 5.096026 4.317012 2.136106 34 H 4.101048 4.781559 5.739659 0.977851 3.246696 35 H 2.845501 2.292663 6.231233 3.357268 4.114676 36 H 2.448743 7.256430 10.606465 6.041844 6.849999 37 H 4.423626 8.745530 11.361450 6.575266 7.302110 38 H 6.770362 10.821801 12.674741 7.980881 8.810958 39 H 7.122467 9.755570 9.738080 5.796413 7.478960 40 H 4.926276 7.377209 7.954364 3.623209 5.631150 41 H 6.561191 4.513805 2.589674 2.250743 3.782265 42 H 8.877059 4.504802 2.597535 5.993739 6.126434 43 H 7.373263 2.555470 4.509985 5.769251 5.445811 44 H 4.151654 2.316258 6.157923 3.361806 2.072339 45 H 3.496610 3.845486 6.772845 2.721914 2.044254 46 H 4.208799 4.651899 5.471662 2.629844 5.188888 47 H 3.463770 4.389286 6.573074 3.945370 5.962498 48 H 4.611303 3.468076 4.882078 3.364856 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450133 6.443619 0.000000 9 N 9.192009 11.285824 7.632635 0.000000 10 C 1.321785 1.358185 5.746831 9.971541 0.000000 11 C 2.203600 1.322266 5.675269 11.354430 2.087132 12 C 2.434560 3.603242 3.376424 10.049549 3.473545 13 C 3.298534 4.421957 2.970839 10.012513 4.295788 14 C 4.611646 5.903360 2.477700 10.051606 5.733076 15 C 5.743408 6.944878 3.172304 10.365019 6.792026 16 C 4.715932 6.436307 1.304995 8.894183 5.989418 17 C 6.035490 8.042887 2.306719 7.760581 7.351290 18 C 5.249692 7.376250 1.378657 6.862565 6.556950 19 C 8.258440 10.409555 6.486787 1.163181 9.122590 20 C 5.640069 7.879845 2.462897 5.393198 6.865544 21 C 6.551556 8.803839 3.732638 4.832384 7.731826 22 C 7.276971 9.528770 4.877844 3.510262 8.350368 23 C 7.204033 9.418924 5.089920 2.592233 8.186537 24 C 6.382792 8.558296 4.252104 3.510965 7.368906 25 C 5.549575 7.751190 2.871184 4.833634 6.668407 26 C 4.025738 4.383107 4.427477 11.346588 4.661254 27 C 4.400382 4.501920 5.182647 11.510875 4.789637 28 C 5.486600 5.080465 6.532146 12.823993 5.637984 29 C 6.179177 5.532206 7.208578 13.916888 6.309570 30 C 5.919121 5.431479 6.690828 13.791377 6.212097 31 C 4.911343 4.876139 5.366192 12.572858 5.437264 32 H 2.101011 2.151116 6.367362 9.677943 1.081925 33 H 3.232455 2.149209 6.169137 12.297789 3.147015 34 H 3.259039 5.052417 1.909168 8.164064 4.405587 35 H 5.086672 6.132217 3.322115 10.948007 6.144753 36 H 6.905419 8.931110 3.350740 7.717311 8.204686 37 H 6.917979 9.122016 4.073489 5.635884 8.121007 38 H 8.106590 10.337651 5.835987 3.492965 9.147512 39 H 6.643747 8.709237 4.891975 3.494596 7.511443 40 H 5.140551 7.238592 2.525347 5.647574 6.237590 41 H 4.191266 4.574263 4.924603 10.701396 4.596529 42 H 7.127212 6.259265 8.281618 14.917965 7.135528 43 H 6.715939 6.098102 7.452818 14.705655 6.979594 44 H 3.262333 3.955778 4.086570 10.979614 4.118017 45 H 2.523955 4.187080 2.766767 9.224340 3.751691 46 H 5.647108 6.983162 2.990323 9.638416 6.682053 47 H 6.642247 7.932053 3.470384 10.546046 7.752100 48 H 6.087269 6.954639 4.179374 11.327144 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392030 1.554173 0.000000 14 C 4.798784 2.543996 1.566131 0.000000 15 C 5.900474 3.918925 2.564087 1.534452 0.000000 16 C 5.454138 2.969515 2.522640 1.504326 2.481265 17 C 7.214209 4.789508 4.817898 3.915590 4.672665 18 C 6.679912 4.387724 4.270430 3.670836 4.346815 19 C 10.391947 8.972306 8.928735 8.920190 9.263465 20 C 7.398483 5.368951 5.283191 4.933639 5.478396 21 C 8.385226 6.411779 6.528667 6.146391 6.769188 22 C 9.267059 7.491974 7.595334 7.344703 7.885268 23 C 9.273092 7.683520 7.629580 7.543539 7.934333 24 C 8.390513 6.839770 6.598457 6.599150 6.872924 25 C 7.412243 5.641198 5.343172 5.237152 5.562511 26 C 3.318754 2.518393 1.525001 2.538000 2.998041 27 C 3.750030 3.587764 2.534549 3.622801 3.664446 28 C 4.414702 4.729558 3.809677 4.770187 4.655599 29 C 4.715145 5.089838 4.354474 5.125941 5.093829 30 C 4.373482 4.400056 3.851707 4.424454 4.634589 31 C 3.677639 3.114001 2.564722 3.127909 3.615244 32 H 3.132067 4.460407 5.220393 6.637051 7.642812 33 H 1.081057 2.859019 3.599932 4.874424 5.924540 34 H 4.410045 2.664944 1.923682 2.471599 3.067165 35 H 4.907343 2.736547 2.168929 1.093389 2.154307 36 H 8.131548 5.747462 5.877194 4.951753 5.671783 37 H 8.624398 6.564662 6.820869 6.312928 7.046944 38 H 10.102310 8.352749 8.556900 8.275470 8.863717 39 H 8.643089 7.296998 6.939656 7.074883 7.214803 40 H 6.866533 5.155035 4.627448 4.613636 4.791160 41 H 4.043575 3.828278 2.726059 3.862699 3.817683 42 H 5.547873 6.138120 5.438361 6.176545 6.057204 43 H 5.015764 5.080937 4.701112 5.099686 5.347012 44 H 2.718228 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732538 4.178644 46 H 6.089407 4.226983 2.788242 2.170327 1.092454 47 H 6.849592 4.710797 3.515027 2.171380 1.092991 48 H 5.882600 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433070 0.000000 18 C 2.229690 1.371898 0.000000 19 C 7.740419 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722692 3.028628 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327735 5.206887 4.270345 1.429053 2.800965 24 C 5.545391 4.944533 3.764649 2.452510 2.425280 25 C 4.161829 3.764069 2.486884 3.718497 1.402609 26 C 3.865302 6.247969 5.756490 10.291537 6.763583 27 C 4.872211 7.236515 6.551007 10.521239 7.366525 28 C 6.127007 8.529814 7.904014 11.855479 8.746312 29 C 6.579275 8.992525 8.553769 12.908700 9.547264 30 C 5.875334 8.224127 7.968028 12.731904 9.097779 31 C 4.534171 6.862464 6.616147 11.492468 7.770221 32 H 6.775219 7.952553 7.069773 8.922616 7.168517 33 H 5.731830 7.624293 7.225367 11.305281 8.091922 34 H 2.424962 4.174890 3.159768 7.100840 3.773439 35 H 2.119404 4.264480 4.333112 9.803025 5.702956 36 H 3.491805 1.080595 2.215958 6.607602 2.940668 37 H 4.829046 2.741557 2.729861 4.583110 2.163346 38 H 6.866511 5.069331 4.648185 2.675324 3.408084 39 H 6.187386 5.883510 4.634031 2.675948 3.408586 40 H 3.784231 4.035140 2.687721 4.592602 2.152537 41 H 4.888305 7.131446 6.270170 9.754740 6.898848 42 H 7.643389 10.059169 9.630045 13.925770 10.617331 43 H 6.521596 8.786900 8.671807 13.628016 9.876388 44 H 3.380706 5.140470 5.009547 9.886040 6.131316 45 H 2.556093 3.926733 3.539920 8.133378 4.485722 46 H 2.767020 4.796523 4.187919 8.574000 5.084242 47 H 2.690503 4.482203 4.395347 9.435550 5.581934 48 H 3.436352 5.706921 5.403328 10.241731 6.526337 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790547 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036856 9.077968 9.032045 7.923399 6.713105 27 C 8.699036 9.606433 9.360531 8.138322 7.054126 28 C 10.082296 10.989701 10.719055 9.474695 8.415082 29 C 10.847258 11.854340 11.709787 10.519761 9.378725 30 C 10.332472 11.439675 11.458109 10.362634 9.132413 31 C 8.979017 10.110190 10.190369 9.147531 7.885509 32 H 7.943618 8.395257 8.128088 7.365156 6.854969 33 H 9.105217 10.071968 10.136121 9.237177 8.178870 34 H 5.104338 5.999788 5.847222 4.730711 3.536795 35 H 6.804389 8.074366 8.403293 7.546328 6.171306 36 H 2.932224 4.252800 5.275670 5.288825 4.291808 37 H 1.085023 2.132937 3.389761 3.875340 3.404231 38 H 2.147081 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248781 9.041552 8.664546 7.390571 6.407693 42 H 11.924354 12.920346 12.746743 11.536022 10.416962 43 H 11.065007 12.224407 12.325618 11.275721 10.012790 44 H 7.095782 8.254526 8.567907 7.791617 6.555231 45 H 5.426029 6.526867 6.826060 6.107622 4.917613 46 H 6.441026 7.428545 7.307730 6.150714 4.920178 47 H 6.779454 7.936121 8.091518 7.126698 5.814409 48 H 7.832109 8.935125 8.935174 7.822329 6.540114 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629887 5.619046 6.440049 7.202219 7.211412 33 H 3.172099 3.703074 4.116908 4.106682 3.623236 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766022 4.043799 5.001903 5.059572 4.106496 36 H 7.302216 8.312807 9.601026 10.033280 9.220299 37 H 8.340912 9.144485 10.515076 11.166583 10.527314 38 H 10.056264 10.630382 12.016002 12.851361 12.390586 39 H 8.145734 8.175670 9.457390 10.594663 10.579512 40 H 5.894228 6.118615 7.456600 8.468954 8.314574 41 H 2.147720 1.082751 2.148129 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744967 3.995998 4.936605 4.994404 4.058952 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324191 3.653535 4.732299 5.436899 5.220211 47 H 4.007459 4.726539 5.637327 5.957370 5.402897 48 H 2.666447 3.192166 3.926552 4.232584 3.843516 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117325 4.163051 0.000000 34 H 4.435089 5.036661 4.986994 0.000000 35 H 2.835090 7.123749 4.777166 3.475618 0.000000 36 H 7.860569 8.756935 8.545806 5.217593 5.207686 37 H 9.150182 8.398871 9.278500 5.632657 6.818049 38 H 11.044891 9.150074 10.910352 7.023256 8.942718 39 H 9.442013 7.419432 9.515437 5.019786 8.084188 40 H 7.127371 6.491201 7.595225 2.753135 5.630441 41 H 3.369629 5.282288 4.264296 3.172369 4.523660 42 H 3.390745 7.983846 4.873782 6.933489 6.066396 43 H 2.136478 7.999715 4.121408 6.557028 4.578819 44 H 2.812320 5.156041 2.675530 3.644546 2.557504 45 H 4.109067 4.601949 3.786087 2.558157 3.022579 46 H 4.247113 7.425427 6.268208 2.646996 3.063004 47 H 4.426437 8.600801 6.839907 3.875611 2.512434 48 H 3.062678 7.887861 5.748544 3.742686 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312354 0.000000 38 H 4.712337 2.456642 0.000000 39 H 6.302765 4.960081 4.306718 0.000000 40 H 4.763959 4.301181 4.959073 2.472386 0.000000 41 H 8.208479 8.804961 10.087226 7.326300 5.427420 42 H 11.096037 12.249645 13.922741 11.569338 9.486858 43 H 9.734044 11.176866 13.144215 11.544636 9.236381 44 H 6.031432 7.107637 9.061846 8.306726 6.113778 45 H 4.832162 5.528346 7.345159 6.678955 4.606694 46 H 5.807453 6.876704 8.453536 6.377365 4.041512 47 H 5.372312 6.965128 8.864943 7.545324 5.157985 48 H 6.703059 8.112085 9.924217 8.087365 5.702720 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994784 4.537603 0.000000 45 H 4.566657 7.201652 6.089243 1.771889 0.000000 46 H 3.494574 6.391092 6.054796 4.766831 4.410026 47 H 4.896184 6.870495 5.981924 4.905971 4.824391 48 H 3.557188 5.128732 4.539441 4.414295 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722097 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1841933970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000024 0.000011 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1133. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2849 2421. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2421 1731. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000019 0.000000558 0.000000385 2 9 0.000000349 0.000001032 0.000000599 3 9 -0.000000304 0.000000392 -0.000000110 4 8 -0.000000040 -0.000000053 -0.000000244 5 7 0.000000586 -0.000000263 0.000000522 6 7 0.000000548 -0.000000401 0.000000172 7 7 0.000001246 -0.000000423 0.000000451 8 7 -0.000000142 0.000000047 -0.000000270 9 7 -0.000000453 -0.000001986 -0.000001125 10 6 0.000000802 -0.000000711 0.000000243 11 6 0.000000676 -0.000000238 0.000000616 12 6 0.000000618 0.000000228 0.000000290 13 6 -0.000000019 0.000000452 0.000000176 14 6 -0.000000194 0.000000458 0.000000095 15 6 -0.000000593 0.000000868 -0.000000021 16 6 -0.000000123 0.000000403 0.000000182 17 6 -0.000000155 0.000000275 -0.000000025 18 6 -0.000000155 -0.000000048 -0.000000107 19 6 -0.000000468 -0.000001582 -0.000001016 20 6 -0.000000179 -0.000000500 -0.000000430 21 6 -0.000000069 -0.000000693 -0.000000253 22 6 -0.000000042 -0.000001131 -0.000000553 23 6 -0.000000279 -0.000001312 -0.000000682 24 6 -0.000000451 -0.000001081 -0.000000619 25 6 -0.000000358 -0.000000709 -0.000000566 26 6 0.000000023 0.000000511 0.000000236 27 6 -0.000000159 0.000000341 0.000000090 28 6 -0.000000302 0.000000645 0.000000080 29 6 -0.000000009 0.000000907 0.000000333 30 6 0.000000104 0.000001062 0.000000615 31 6 0.000000064 0.000000942 0.000000392 32 1 0.000000923 -0.000001039 0.000000188 33 1 0.000000823 0.000000278 0.000000599 34 1 -0.000000134 -0.000000196 -0.000000022 35 1 -0.000000020 0.000000899 0.000000351 36 1 -0.000000043 0.000000167 0.000000060 37 1 0.000000056 -0.000000553 -0.000000144 38 1 -0.000000058 -0.000001208 -0.000000533 39 1 -0.000000589 -0.000001236 -0.000000914 40 1 -0.000000453 -0.000000567 -0.000000564 41 1 -0.000000281 0.000000091 -0.000000116 42 1 -0.000000087 0.000001070 0.000000384 43 1 0.000000227 0.000001360 0.000000698 44 1 0.000000591 0.000000441 0.000000614 45 1 0.000000469 0.000000052 0.000000303 46 1 -0.000000684 0.000000529 -0.000000253 47 1 -0.000000689 0.000000970 -0.000000084 48 1 -0.000000594 0.000000956 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001986 RMS 0.000000587 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 0.000000057 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 52 DE= -3.18D-12 DEPred=-2.25D-11 R= 1.41D-01 Trust test= 1.41D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00195 0.00254 0.00307 0.00398 0.00496 Eigenvalues --- 0.00795 0.00941 0.01214 0.01419 0.01623 Eigenvalues --- 0.01797 0.01914 0.02042 0.02068 0.02074 Eigenvalues --- 0.02129 0.02139 0.02167 0.02175 0.02184 Eigenvalues --- 0.02190 0.02202 0.02208 0.02225 0.02229 Eigenvalues --- 0.02236 0.02253 0.02265 0.02298 0.02398 Eigenvalues --- 0.02480 0.02488 0.03093 0.04600 0.04627 Eigenvalues --- 0.04862 0.05094 0.05438 0.05540 0.05578 Eigenvalues --- 0.05770 0.06006 0.06447 0.06706 0.07069 Eigenvalues --- 0.07411 0.08532 0.08560 0.09806 0.12581 Eigenvalues --- 0.14954 0.15502 0.15810 0.15875 0.15951 Eigenvalues --- 0.15996 0.15999 0.16001 0.16003 0.16014 Eigenvalues --- 0.16022 0.16102 0.16168 0.16890 0.18464 Eigenvalues --- 0.18825 0.19289 0.20601 0.21992 0.22059 Eigenvalues --- 0.22361 0.22912 0.22998 0.23360 0.23813 Eigenvalues --- 0.24030 0.24609 0.24730 0.24839 0.24970 Eigenvalues --- 0.25076 0.25117 0.25807 0.25972 0.26774 Eigenvalues --- 0.27345 0.29103 0.29339 0.29469 0.31053 Eigenvalues --- 0.32295 0.33531 0.34412 0.34486 0.34527 Eigenvalues --- 0.34587 0.34704 0.34813 0.35181 0.35335 Eigenvalues --- 0.35414 0.35457 0.35468 0.35491 0.35543 Eigenvalues --- 0.35691 0.35962 0.35976 0.36373 0.36807 Eigenvalues --- 0.39649 0.40283 0.40926 0.41815 0.42331 Eigenvalues --- 0.42850 0.44010 0.45365 0.45658 0.46560 Eigenvalues --- 0.46702 0.46819 0.47390 0.47601 0.47678 Eigenvalues --- 0.47997 0.48413 0.49253 0.51022 0.51640 Eigenvalues --- 0.52206 0.53665 0.54274 0.56068 0.59211 Eigenvalues --- 0.63128 0.67510 1.25917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-6.45083479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95320380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84276 -0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 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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=-2.519551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979008 6.698545 2 9 0 -1.994853 10.816562 2.790160 3 9 0 2.389847 9.347505 -0.042771 4 8 0 1.083859 8.428609 4.478996 5 7 0 1.111224 11.213432 5.091374 6 7 0 2.123737 10.940272 5.942254 7 7 0 2.684234 12.647486 4.567204 8 7 0 -0.489079 7.380169 6.492153 9 7 0 3.766024 4.200589 11.973164 10 6 0 3.039608 11.825008 5.587942 11 6 0 1.462990 12.228895 4.281316 12 6 0 -0.109882 10.438927 5.113591 13 6 0 -0.053389 9.196323 4.181821 14 6 0 -1.352375 8.343996 4.379156 15 6 0 -1.368983 7.118758 3.455546 16 6 0 -1.474971 7.895325 5.809772 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863879 7.030633 7.772014 19 6 0 2.981162 4.682675 11.262830 20 6 0 0.123824 6.434242 8.682000 21 6 0 -0.110442 6.363669 10.063705 22 6 0 0.820121 5.787954 10.913040 23 6 0 2.016453 5.274531 10.390343 24 6 0 2.266089 5.346449 9.012746 25 6 0 1.325735 5.921566 8.172211 26 6 0 0.070941 9.646302 2.730033 27 6 0 1.187488 9.285897 1.973623 28 6 0 1.301708 9.710963 0.658684 29 6 0 0.337323 10.494429 0.043741 30 6 0 -0.781230 10.861123 0.785598 31 6 0 -0.893298 10.436211 2.099748 32 1 0 3.996165 11.881732 6.090280 33 1 0 0.807176 12.628757 3.520591 34 1 0 0.900366 7.982365 5.329519 35 1 0 -2.211017 8.978555 4.143422 36 1 0 -2.733789 7.069896 8.960445 37 1 0 -1.020547 6.777209 10.485569 38 1 0 0.630983 5.740809 11.980027 39 1 0 3.191159 4.949483 8.608510 40 1 0 1.514326 5.970454 7.105668 41 1 0 1.960580 8.673580 2.420554 42 1 0 0.460203 10.807767 -0.986857 43 1 0 -1.568151 11.472149 0.357352 44 1 0 -0.941383 11.088193 4.835024 45 1 0 -0.252766 10.114986 6.145850 46 1 0 -0.488809 6.497084 3.635190 47 1 0 -2.263942 6.518206 3.637247 48 1 0 -1.370874 7.426659 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926378 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795452 0.000000 5 N 5.446430 3.885976 5.610348 2.851489 0.000000 6 N 5.936386 5.187850 6.199052 3.087219 1.350480 7 N 7.632562 5.329543 5.677007 4.513082 2.192174 8 N 2.556075 5.270759 7.407014 2.761550 4.383726 9 N 9.349360 12.699857 13.144098 9.012919 10.177768 10 C 7.217038 5.847251 6.185882 4.073112 2.083092 11 C 6.596623 4.021805 5.278181 3.824263 1.345771 12 C 4.088696 3.015636 5.833346 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879175 2.439747 3.848407 15 C 3.715605 3.808964 5.597708 2.963037 5.059023 16 C 1.737351 4.233434 7.162256 2.933082 4.267826 17 C 1.714705 6.345606 9.526642 4.978048 5.926465 18 C 2.543279 6.358556 8.776418 4.073327 5.346277 19 C 8.189046 11.583239 12.244465 7.978232 9.177926 20 C 3.982950 7.642467 9.473310 4.750201 6.058730 21 C 4.699424 8.734055 10.830309 6.072834 7.052428 22 C 6.073968 9.959526 11.626016 6.959852 7.963187 23 C 6.764816 10.225824 11.206178 6.764759 8.010559 24 C 6.297196 9.316562 9.900816 5.608232 7.150689 25 C 4.981853 7.997110 8.964113 4.470303 6.127105 26 C 5.267686 2.375001 3.626988 2.359587 3.018942 27 C 6.424918 3.624495 2.348469 2.650014 3.666276 28 C 7.595266 4.078340 1.344689 4.035676 4.684276 29 C 7.843592 3.617407 2.352822 4.949385 5.156984 30 C 6.931108 2.343744 3.610120 4.799674 4.716483 31 C 5.610750 1.354533 4.068748 3.687877 3.684021 32 H 8.004064 6.922259 6.827655 4.796021 3.125272 33 H 6.778798 3.415984 5.095980 4.316982 2.136106 34 H 4.101051 4.781560 5.739657 0.977851 3.246686 35 H 2.845503 2.292665 6.231234 3.357269 4.114677 36 H 2.448742 7.256442 10.606463 6.041848 6.850017 37 H 4.423623 8.745568 11.361477 6.575299 7.302181 38 H 6.770360 10.821827 12.674759 7.980904 8.811003 39 H 7.122470 9.755539 9.738037 5.796371 7.478865 40 H 4.926282 7.377175 7.954319 3.623152 5.631046 41 H 6.561190 4.513804 2.589675 2.250741 3.782266 42 H 8.877063 4.504802 2.597535 5.993738 6.126442 43 H 7.373273 2.555470 4.509985 5.769250 5.445820 44 H 4.151687 2.316258 6.157919 3.361807 2.072341 45 H 3.496630 3.845482 6.772847 2.721917 2.044253 46 H 4.208788 4.651895 5.471650 2.629845 5.188884 47 H 3.463751 4.389285 6.573068 3.945371 5.962497 48 H 4.611292 3.468070 4.882074 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450116 6.443600 0.000000 9 N 9.191970 11.285769 7.632635 0.000000 10 C 1.321785 1.358185 5.746810 9.971485 0.000000 11 C 2.203600 1.322266 5.675255 11.354391 2.087132 12 C 2.434559 3.603242 3.376422 10.049539 3.473545 13 C 3.298539 4.421949 2.970837 10.012507 4.295788 14 C 4.611646 5.903355 2.477700 10.051606 5.733073 15 C 5.743412 6.944868 3.172310 10.365029 6.792023 16 C 4.715926 6.436304 1.304995 8.894184 5.989411 17 C 6.035490 8.042900 2.306719 7.760584 7.351293 18 C 5.249681 7.376243 1.378657 6.862566 6.556937 19 C 8.258404 10.409505 6.486787 1.163181 9.122538 20 C 5.640050 7.879826 2.462897 5.393198 6.865519 21 C 6.551581 8.803869 3.732643 4.832384 7.731850 22 C 7.276985 9.528785 4.877848 3.510261 8.350379 23 C 7.204001 9.418883 5.089920 2.592233 8.186493 24 C 6.382714 8.558203 4.252100 3.510965 7.368809 25 C 5.549498 7.751103 2.871179 4.833634 6.668316 26 C 4.025754 4.383104 4.427475 11.346581 4.661264 27 C 4.400404 4.501910 5.182643 11.510865 4.789649 28 C 5.486625 5.080461 6.532142 12.823983 5.638002 29 C 6.179199 5.532211 7.208576 13.916879 6.309591 30 C 5.919139 5.431490 6.690827 13.791370 6.212116 31 C 4.911357 4.876148 5.366191 12.572852 5.437279 32 H 2.101011 2.151116 6.367338 9.677874 1.081925 33 H 3.232455 2.149209 6.169128 12.297755 3.147015 34 H 3.259033 5.052393 1.909166 8.164058 4.405570 35 H 5.086671 6.132221 3.322114 10.948006 6.144753 36 H 6.905422 8.931129 3.350740 7.717316 8.204693 37 H 6.918043 9.122094 4.073499 5.635882 8.121076 38 H 8.106629 10.337697 5.835992 3.492965 9.147552 39 H 6.643633 8.709097 4.891969 3.494597 7.511301 40 H 5.140428 7.238456 2.525337 5.647573 6.237450 41 H 4.191287 4.574245 4.924598 10.701385 4.596537 42 H 7.127236 6.259272 8.281616 14.917956 7.135551 43 H 6.715956 6.098119 7.452817 14.705649 6.979615 44 H 3.262330 3.955784 4.086575 10.979609 4.118018 45 H 2.523948 4.187082 2.766766 9.224335 3.751688 46 H 5.647111 6.983144 2.990331 9.638429 6.682046 47 H 6.642247 7.932045 3.470389 10.546058 7.752096 48 H 6.087278 6.954632 4.179378 11.327154 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900463 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969520 2.522641 1.504327 2.481264 17 C 7.214228 4.789526 4.817904 3.915590 4.672657 18 C 6.679912 4.387733 4.270433 3.670837 4.346815 19 C 10.391912 8.972298 8.928729 8.920190 9.263474 20 C 7.398472 5.368954 5.283191 4.933639 5.478400 21 C 8.385260 6.411814 6.528686 6.146397 6.769185 22 C 9.267080 7.492000 7.595348 7.344708 7.885267 23 C 9.273064 7.683515 7.629577 7.543540 7.934341 24 C 8.390439 6.839735 6.598435 6.599146 6.872940 25 C 7.412173 5.641161 5.343148 5.237147 5.562527 26 C 3.318744 2.518393 1.525001 2.537999 2.998038 27 C 3.750012 3.587764 2.534549 3.622799 3.664441 28 C 4.414686 4.729558 3.809677 4.770185 4.655593 29 C 4.715139 5.089838 4.354473 5.125940 5.093824 30 C 4.373485 4.400055 3.851707 4.424454 4.634584 31 C 3.677642 3.114001 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220395 6.637047 7.642811 33 H 1.081057 2.859021 3.599917 4.874420 5.924524 34 H 4.410022 2.664944 1.923682 2.471601 3.067171 35 H 4.907347 2.736546 2.168929 1.093389 2.154307 36 H 8.131573 5.747482 5.877201 4.951752 5.671773 37 H 8.624476 6.564726 6.820905 6.312940 7.046935 38 H 10.102358 8.352792 8.556924 8.275478 8.863712 39 H 8.642975 7.296939 6.939619 7.074876 7.214824 40 H 6.866417 5.154966 4.627401 4.613626 4.791186 41 H 4.043550 3.828278 2.726058 3.862696 3.817678 42 H 5.547868 6.138120 5.438361 6.176545 6.057198 43 H 5.015773 5.080936 4.701112 5.099687 5.347008 44 H 2.718236 1.091119 2.189607 2.812000 4.224004 45 H 3.299836 1.091289 2.177407 2.732536 4.178643 46 H 6.089389 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882590 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502870 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764075 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291531 6.763582 27 C 4.872209 7.236516 6.551005 10.521231 7.366522 28 C 6.127006 8.529815 7.904012 11.855470 8.746309 29 C 6.579275 8.992528 8.553770 12.908692 9.547262 30 C 5.875335 8.224133 7.968030 12.731898 9.097778 31 C 4.534173 6.862472 6.616150 11.492463 7.770221 32 H 6.775209 7.952549 7.069754 8.922552 7.168486 33 H 5.731835 7.624320 7.225373 11.305251 8.091918 34 H 2.424963 4.174892 3.159769 7.100834 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491804 1.080595 2.215959 6.607607 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035150 2.687723 4.592601 2.152538 41 H 4.888302 7.131443 6.270166 9.754731 6.898842 42 H 7.643389 10.059172 9.630045 13.925761 10.617329 43 H 6.521598 8.786907 8.671810 13.628011 9.876389 44 H 3.380718 5.140498 5.009562 9.886036 6.131325 45 H 2.556097 3.926753 3.539930 8.133374 4.485728 46 H 2.767020 4.796515 4.187920 8.574012 5.084247 47 H 2.690501 4.482189 4.395345 9.435561 5.581936 48 H 3.436352 5.706914 5.403328 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077981 9.032041 7.923376 6.713082 27 C 8.699050 9.606443 9.360525 8.138297 7.054100 28 C 10.082310 10.989711 10.719048 9.474670 8.415058 29 C 10.847274 11.854352 11.709781 10.519737 9.378702 30 C 10.332489 11.439688 11.458105 10.362613 9.132392 31 C 8.979036 10.110204 10.190366 9.147510 7.885489 32 H 7.943636 8.395261 8.128033 7.365045 6.854868 33 H 9.105256 10.071994 10.136098 9.237110 8.178807 34 H 5.104354 5.999799 5.847218 4.730688 3.536768 35 H 6.804396 8.074371 8.403292 7.546322 6.171299 36 H 2.932216 4.252797 5.275675 5.288836 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248793 9.041561 8.664537 7.390544 6.407665 42 H 11.924369 12.920357 12.746737 11.535999 10.416940 43 H 11.065026 12.224422 12.325615 11.275702 10.012771 44 H 7.095823 8.254557 8.567907 7.791589 6.555202 45 H 5.426069 6.526898 6.826059 6.107591 4.917578 46 H 6.441023 7.428545 7.307741 6.150735 4.920199 47 H 6.779440 7.936112 8.091527 7.126723 5.814435 48 H 7.832108 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629901 5.619065 6.440075 7.202247 7.211435 33 H 3.172075 3.703034 4.116868 4.106653 3.623224 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312807 9.601027 10.033283 9.220305 37 H 8.340946 9.144515 10.515106 11.166615 10.527349 38 H 10.056287 10.630403 12.016023 12.851383 12.390609 39 H 8.145696 8.175629 9.457349 10.594624 10.579477 40 H 5.894184 6.118568 7.456555 8.468913 8.314536 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936602 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437674 46 H 3.324185 3.653526 4.732289 5.436889 5.220203 47 H 4.007456 4.726534 5.637322 5.957366 5.402894 48 H 2.666444 3.192163 3.926547 4.232578 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474622 0.000000 33 H 3.117317 4.163052 0.000000 34 H 4.435089 5.036645 4.986970 0.000000 35 H 2.835092 7.123749 4.777173 3.475618 0.000000 36 H 7.860576 8.756935 8.545840 5.217596 5.207685 37 H 9.150218 8.398935 9.278583 5.632686 6.818062 38 H 11.044915 9.150109 10.910404 7.023275 8.942725 39 H 9.441979 7.419271 9.515332 5.019750 8.084178 40 H 7.127333 6.491051 7.595119 2.753077 5.630430 41 H 3.369629 5.282304 4.264252 3.172367 4.523660 42 H 3.390745 7.983877 4.873755 6.933488 6.066399 43 H 2.136478 7.999740 4.121408 6.557029 4.578823 44 H 2.812317 5.156040 2.675543 3.644548 2.557509 45 H 4.109065 4.601945 3.786094 2.558160 3.022572 46 H 4.247106 7.425422 6.268183 2.647002 3.063004 47 H 4.426436 8.600797 6.839898 3.875614 2.512435 48 H 3.062672 7.887867 5.748525 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312330 0.000000 38 H 4.712328 2.456640 0.000000 39 H 6.302779 4.960081 4.306718 0.000000 40 H 4.763975 4.301182 4.959073 2.472385 0.000000 41 H 8.208477 8.804988 10.087244 7.326256 5.427368 42 H 11.096040 12.249677 13.922762 11.569299 9.486819 43 H 9.734052 11.176901 13.144239 11.544602 9.236346 44 H 6.031462 7.107707 9.061894 8.306675 6.113720 45 H 4.832184 5.528417 7.345206 6.678902 4.606626 46 H 5.807443 6.876694 8.453531 6.377394 4.041548 47 H 5.372295 6.965101 8.864926 7.545361 5.158031 48 H 6.703050 8.112079 9.924215 8.087383 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994780 4.537600 0.000000 45 H 4.566660 7.201652 6.089240 1.771889 0.000000 46 H 3.494564 6.391082 6.054789 4.766833 4.410028 47 H 4.896178 6.870491 5.981922 4.905977 4.824390 48 H 3.557187 5.128726 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293910 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846873773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000026 -0.000011 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2420 2240. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000094 0.000000649 0.000000211 2 9 0.000000311 0.000001040 0.000000632 3 9 -0.000000361 0.000000437 -0.000000091 4 8 -0.000000144 -0.000000027 -0.000000195 5 7 0.000000721 0.000000080 0.000000256 6 7 0.000000817 -0.000000635 0.000000346 7 7 0.000000721 -0.000000396 0.000000269 8 7 -0.000000365 0.000000083 -0.000000042 9 7 -0.000000458 -0.000001983 -0.000001122 10 6 0.000000769 -0.000000893 0.000000409 11 6 0.000000850 -0.000000036 0.000000558 12 6 0.000000455 -0.000000014 0.000000368 13 6 0.000000147 0.000000456 0.000000132 14 6 -0.000000140 0.000000568 0.000000185 15 6 -0.000000543 0.000000738 -0.000000065 16 6 0.000000023 0.000000382 0.000000011 17 6 0.000000049 0.000000233 -0.000000001 18 6 -0.000000100 -0.000000222 -0.000000010 19 6 -0.000000253 -0.000001746 -0.000000826 20 6 -0.000000216 -0.000000467 -0.000000291 21 6 -0.000000069 -0.000000665 -0.000000464 22 6 -0.000000092 -0.000001038 -0.000000547 23 6 -0.000000432 -0.000001218 -0.000000740 24 6 -0.000000505 -0.000001090 -0.000000847 25 6 -0.000000381 -0.000000733 -0.000000485 26 6 0.000000035 0.000000515 0.000000210 27 6 -0.000000133 0.000000386 -0.000000007 28 6 -0.000000223 0.000000535 0.000000204 29 6 -0.000000041 0.000000950 0.000000291 30 6 0.000000121 0.000001091 0.000000473 31 6 0.000000097 0.000000913 0.000000496 32 1 0.000000950 -0.000001017 0.000000200 33 1 0.000000894 0.000000191 0.000000713 34 1 -0.000000226 -0.000000116 -0.000000035 35 1 -0.000000019 0.000000917 0.000000328 36 1 0.000000030 0.000000168 0.000000101 37 1 0.000000074 -0.000000488 -0.000000159 38 1 -0.000000015 -0.000001194 -0.000000496 39 1 -0.000000586 -0.000001289 -0.000000886 40 1 -0.000000502 -0.000000602 -0.000000561 41 1 -0.000000297 0.000000136 -0.000000162 42 1 -0.000000085 0.000001071 0.000000381 43 1 0.000000209 0.000001365 0.000000704 44 1 0.000000591 0.000000439 0.000000515 45 1 0.000000465 0.000000063 0.000000387 46 1 -0.000000727 0.000000541 -0.000000272 47 1 -0.000000722 0.000000958 -0.000000078 48 1 -0.000000601 0.000000963 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001983 RMS 0.000000588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000049 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= 3.68D-11 DEPred=-2.52D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00193 0.00264 0.00302 0.00397 0.00461 Eigenvalues --- 0.00802 0.00945 0.01237 0.01410 0.01626 Eigenvalues --- 0.01796 0.01915 0.02043 0.02068 0.02076 Eigenvalues --- 0.02129 0.02140 0.02167 0.02175 0.02185 Eigenvalues --- 0.02190 0.02202 0.02209 0.02225 0.02229 Eigenvalues --- 0.02237 0.02254 0.02265 0.02298 0.02401 Eigenvalues --- 0.02480 0.02489 0.03095 0.04618 0.04624 Eigenvalues --- 0.04893 0.05097 0.05429 0.05539 0.05580 Eigenvalues --- 0.05738 0.06012 0.06486 0.06707 0.07067 Eigenvalues --- 0.07407 0.08540 0.08569 0.09824 0.12586 Eigenvalues --- 0.14958 0.15513 0.15828 0.15886 0.15952 Eigenvalues --- 0.15996 0.15999 0.16001 0.16003 0.16014 Eigenvalues --- 0.16022 0.16107 0.16164 0.16877 0.18505 Eigenvalues --- 0.18921 0.19278 0.20699 0.22016 0.22106 Eigenvalues --- 0.22396 0.22931 0.23014 0.23344 0.23808 Eigenvalues --- 0.24027 0.24615 0.24734 0.24837 0.24966 Eigenvalues --- 0.25078 0.25110 0.25801 0.25981 0.26742 Eigenvalues --- 0.27359 0.29104 0.29313 0.29463 0.31049 Eigenvalues --- 0.32332 0.33518 0.34435 0.34491 0.34530 Eigenvalues --- 0.34609 0.34701 0.34815 0.35205 0.35337 Eigenvalues --- 0.35414 0.35457 0.35468 0.35491 0.35546 Eigenvalues --- 0.35692 0.35959 0.35970 0.36382 0.36819 Eigenvalues --- 0.39651 0.40317 0.40974 0.41815 0.42335 Eigenvalues --- 0.42875 0.44042 0.45366 0.45728 0.46554 Eigenvalues --- 0.46744 0.46819 0.47429 0.47594 0.47675 Eigenvalues --- 0.47995 0.48405 0.49278 0.51048 0.51649 Eigenvalues --- 0.52274 0.53677 0.54270 0.56050 0.59231 Eigenvalues --- 0.63107 0.67560 1.25950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.71048427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93456738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 -0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84277 0.00000 0.00000 -0.00000 -0.00000 2.84277 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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=-1.245640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965424 7.979016 6.698545 2 9 0 -1.994853 10.816553 2.790159 3 9 0 2.389858 9.347520 -0.042767 4 8 0 1.083864 8.428608 4.478997 5 7 0 1.111215 11.213437 5.091373 6 7 0 2.123740 10.940277 5.942239 7 7 0 2.684204 12.647517 4.567208 8 7 0 -0.489077 7.380161 6.492150 9 7 0 3.766012 4.200567 11.973165 10 6 0 3.039597 11.825028 5.587930 11 6 0 1.462962 12.228916 4.281326 12 6 0 -0.109883 10.438922 5.113593 13 6 0 -0.053385 9.196320 4.181821 14 6 0 -1.352369 8.343989 4.379153 15 6 0 -1.368970 7.118750 3.455544 16 6 0 -1.474967 7.895319 5.809769 17 6 0 -2.183586 7.277631 8.053905 18 6 0 -0.863876 7.030633 7.772014 19 6 0 2.981153 4.682658 11.262831 20 6 0 0.123825 6.434240 8.682001 21 6 0 -0.110423 6.363707 10.063711 22 6 0 0.820137 5.787988 10.913046 23 6 0 2.016447 5.274519 10.390344 24 6 0 2.266065 5.346398 9.012742 25 6 0 1.325715 5.921519 8.172206 26 6 0 0.070947 9.646302 2.730033 27 6 0 1.187496 9.285903 1.973625 28 6 0 1.301716 9.710972 0.658686 29 6 0 0.337329 10.494434 0.043744 30 6 0 -0.781228 10.861122 0.785599 31 6 0 -0.893295 10.436208 2.099748 32 1 0 3.996159 11.881755 6.090259 33 1 0 0.807135 12.628782 3.520614 34 1 0 0.900370 7.982362 5.329519 35 1 0 -2.211012 8.978545 4.143416 36 1 0 -2.733782 7.069909 8.960449 37 1 0 -1.020510 6.777285 10.485577 38 1 0 0.631014 5.740875 11.980036 39 1 0 3.191119 4.949396 8.608502 40 1 0 1.514291 5.970378 7.105659 41 1 0 1.960590 8.673589 2.420555 42 1 0 0.460209 10.807774 -0.986855 43 1 0 -1.568151 11.472145 0.357352 44 1 0 -0.941390 11.088181 4.835027 45 1 0 -0.252764 10.114979 6.145852 46 1 0 -0.488796 6.497078 3.635191 47 1 0 -2.263929 6.518196 3.637243 48 1 0 -1.370859 7.426650 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926368 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639532 4.246522 4.795453 0.000000 5 N 5.446418 3.885970 5.610345 2.851495 0.000000 6 N 5.936383 5.187844 6.199032 3.087215 1.350480 7 N 7.632549 5.329531 5.677014 4.513099 2.192174 8 N 2.556075 5.270758 7.407018 2.761552 4.383734 9 N 9.349359 12.699859 13.144107 9.012924 10.177787 10 C 7.217032 5.847241 6.185868 4.073118 2.083091 11 C 6.596605 4.021795 5.278197 3.824282 1.345771 12 C 4.088682 3.015636 5.833345 2.422624 1.446184 13 C 4.036793 2.886378 4.882565 1.403933 2.500468 14 C 2.848637 3.008531 5.879176 2.439746 3.848407 15 C 3.715613 3.808965 5.597713 2.963036 5.059024 16 C 1.737351 4.233430 7.162258 2.933081 4.267826 17 C 1.714705 6.345598 9.526644 4.978047 5.926456 18 C 2.543279 6.358552 8.776421 4.073326 5.346277 19 C 8.189045 11.583241 12.244474 7.978237 9.177944 20 C 3.982950 7.642464 9.473314 4.750202 6.058736 21 C 4.699424 8.734040 10.830302 6.072822 7.052405 22 C 6.073968 9.959514 11.626012 6.959843 7.963172 23 C 6.764814 10.225824 11.206185 6.764763 8.010573 24 C 6.297194 9.316574 9.900836 5.608250 7.150732 25 C 4.981851 7.997122 8.964132 4.470322 6.127148 26 C 5.267682 2.375001 3.626988 2.359588 3.018940 27 C 6.424918 3.624495 2.348469 2.650016 3.666274 28 C 7.595264 4.078340 1.344689 4.035677 4.684272 29 C 7.843589 3.617407 2.352822 4.949386 5.156979 30 C 6.931103 2.343744 3.610120 4.799675 4.716477 31 C 5.610743 1.354533 4.068748 3.687877 3.684015 32 H 8.004063 6.922250 6.827632 4.796025 3.125272 33 H 6.778774 3.415974 5.096016 4.317006 2.136106 34 H 4.101049 4.781559 5.739659 0.977851 3.246693 35 H 2.845502 2.292663 6.231233 3.357268 4.114676 36 H 2.448743 7.256434 10.606465 6.041846 6.850006 37 H 4.423625 8.745541 11.361459 6.575276 7.302132 38 H 6.770361 10.821808 12.674748 7.980888 8.810972 39 H 7.122468 9.755560 9.738069 5.796400 7.478931 40 H 4.926278 7.377198 7.954352 3.623192 5.631118 41 H 6.561192 4.513805 2.589674 2.250743 3.782266 42 H 8.877060 4.504802 2.597535 5.993739 6.126436 43 H 7.373266 2.555470 4.509985 5.769251 5.445813 44 H 4.151665 2.316258 6.157921 3.361806 2.072339 45 H 3.496617 3.845485 6.772846 2.721915 2.044254 46 H 4.208796 4.651898 5.471658 2.629843 5.188887 47 H 3.463764 4.389286 6.573073 3.945370 5.962498 48 H 4.611299 3.468074 4.882078 3.364857 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450128 6.443614 0.000000 9 N 9.191997 11.285808 7.632635 0.000000 10 C 1.321785 1.358185 5.746825 9.971525 0.000000 11 C 2.203600 1.322266 5.675265 11.354418 2.087132 12 C 2.434560 3.603242 3.376422 10.049545 3.473545 13 C 3.298535 4.421954 2.970839 10.012511 4.295787 14 C 4.611646 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944875 3.172307 10.365023 6.792024 16 C 4.715930 6.436307 1.304995 8.894183 5.989416 17 C 6.035492 8.042892 2.306719 7.760582 7.351292 18 C 5.249689 7.376249 1.378657 6.862565 6.556947 19 C 8.258429 10.409541 6.486787 1.163181 9.122575 20 C 5.640064 7.879840 2.462897 5.393198 6.865537 21 C 6.551564 8.803848 3.732640 4.832384 7.731834 22 C 7.276976 9.528775 4.877845 3.510262 8.350373 23 C 7.204023 9.418912 5.089920 2.592233 8.186524 24 C 6.382768 8.558268 4.252103 3.510965 7.368876 25 C 5.549551 7.751164 2.871183 4.833634 6.668380 26 C 4.025742 4.383106 4.427476 11.346586 4.661256 27 C 4.400387 4.501917 5.182646 11.510873 4.789639 28 C 5.486606 5.080464 6.532145 12.823991 5.637988 29 C 6.179182 5.532207 7.208578 13.916886 6.309575 30 C 5.919125 5.431481 6.690828 13.791375 6.212101 31 C 4.911347 4.876141 5.366192 12.572856 5.437268 32 H 2.101011 2.151116 6.367355 9.677924 1.081925 33 H 3.232455 2.149209 6.169134 12.297779 3.147015 34 H 3.259036 5.052410 1.909168 8.164062 4.405581 35 H 5.086671 6.132218 3.322115 10.948007 6.144752 36 H 6.905422 8.931117 3.350740 7.717312 8.204691 37 H 6.918000 9.122041 4.073492 5.635883 8.121030 38 H 8.106603 10.337666 5.835988 3.492965 9.147525 39 H 6.643712 8.709195 4.891973 3.494596 7.511400 40 H 5.140512 7.238551 2.525344 5.647574 6.237547 41 H 4.191270 4.574258 4.924602 10.701394 4.596530 42 H 7.127218 6.259266 8.281618 14.917963 7.135534 43 H 6.715944 6.098106 7.452817 14.705654 6.979600 44 H 3.262333 3.955779 4.086571 10.979612 4.118017 45 H 2.523954 4.187081 2.766766 9.224337 3.751691 46 H 5.647108 6.983157 2.990327 9.638421 6.682050 47 H 6.642247 7.932051 3.470386 10.546051 7.752099 48 H 6.087271 6.954637 4.179376 11.327148 6.993956 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900471 3.918925 2.564087 1.534452 0.000000 16 C 5.454138 2.969516 2.522640 1.504326 2.481265 17 C 7.214215 4.789514 4.817900 3.915590 4.672662 18 C 6.679912 4.387727 4.270431 3.670836 4.346815 19 C 10.391936 8.972303 8.928733 8.920190 9.263469 20 C 7.398480 5.368951 5.283191 4.933639 5.478398 21 C 8.385236 6.411789 6.528673 6.146393 6.769188 22 C 9.267065 7.491981 7.595338 7.344705 7.885269 23 C 9.273084 7.683517 7.629579 7.543539 7.934336 24 C 8.390491 6.839759 6.598450 6.599149 6.872930 25 C 7.412222 5.641186 5.343164 5.237151 5.562517 26 C 3.318751 2.518393 1.525001 2.537999 2.998041 27 C 3.750026 3.587764 2.534549 3.622800 3.664445 28 C 4.414698 4.729558 3.809677 4.770186 4.655598 29 C 4.715144 5.089838 4.354474 5.125940 5.093828 30 C 4.373483 4.400056 3.851707 4.424454 4.634587 31 C 3.677640 3.114001 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220393 6.637049 7.642811 33 H 1.081057 2.859019 3.599929 4.874423 5.924536 34 H 4.410038 2.664943 1.923682 2.471600 3.067168 35 H 4.907343 2.736546 2.168929 1.093389 2.154307 36 H 8.131556 5.747468 5.877197 4.951753 5.671779 37 H 8.624421 6.564681 6.820880 6.312932 7.046942 38 H 10.102325 8.352762 8.556908 8.275473 8.863716 39 H 8.643054 7.296979 6.939645 7.074881 7.214811 40 H 6.866498 5.155013 4.627433 4.613633 4.791169 41 H 4.043569 3.828278 2.726059 3.862698 3.817682 42 H 5.547872 6.138120 5.438361 6.176545 6.057202 43 H 5.015767 5.080937 4.701112 5.099686 5.347010 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732537 4.178644 46 H 6.089402 4.226982 2.788242 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882598 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740419 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028626 2.502869 3.717749 1.403200 22 C 5.979279 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206887 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486884 3.718497 1.402609 26 C 3.865302 6.247970 5.756491 10.291536 6.763583 27 C 4.872211 7.236516 6.551007 10.521237 7.366525 28 C 6.127007 8.529815 7.904014 11.855477 8.746312 29 C 6.579275 8.992526 8.553770 12.908698 9.547264 30 C 5.875334 8.224129 7.968029 12.731902 9.097778 31 C 4.534172 6.862467 6.616148 11.492466 7.770221 32 H 6.775217 7.952554 7.069769 8.922598 7.168509 33 H 5.731831 7.624301 7.225369 11.305272 8.091921 34 H 2.424962 4.174891 3.159768 7.100838 3.773439 35 H 2.119404 4.264480 4.333112 9.803025 5.702956 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829048 2.741554 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187385 5.883512 4.634031 2.675948 3.408586 40 H 3.784230 4.035143 2.687722 4.592601 2.152537 41 H 4.888305 7.131446 6.270169 9.754739 6.898847 42 H 7.643389 10.059170 9.630046 13.925768 10.617331 43 H 6.521596 8.786902 8.671808 13.628014 9.876388 44 H 3.380709 5.140479 5.009551 9.886038 6.131318 45 H 2.556094 3.926740 3.539923 8.133376 4.485723 46 H 2.767021 4.796521 4.187920 8.574005 5.084245 47 H 2.690502 4.482198 4.395347 9.435554 5.581935 48 H 3.436352 5.706919 5.403328 10.241735 6.526339 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077972 9.032044 7.923392 6.713099 27 C 8.699041 9.606437 9.360530 8.138316 7.054119 28 C 10.082301 10.989705 10.719054 9.474688 8.415076 29 C 10.847263 11.854344 11.709786 10.519754 9.378718 30 C 10.332477 11.439679 11.458108 10.362628 9.132407 31 C 8.979023 10.110194 10.190368 9.147525 7.885503 32 H 7.943625 8.395260 8.128072 7.365123 6.854939 33 H 9.105228 10.071975 10.136114 9.237157 8.178851 34 H 5.104343 5.999791 5.847221 4.730704 3.536787 35 H 6.804391 8.074368 8.403292 7.546326 6.171304 36 H 2.932221 4.252799 5.275671 5.288828 4.291811 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248786 9.041556 8.664544 7.390564 6.407686 42 H 11.924359 12.920350 12.746742 11.536016 10.416956 43 H 11.065012 12.224412 12.325617 11.275716 10.012784 44 H 7.095794 8.254535 8.567906 7.791608 6.555221 45 H 5.426040 6.526876 6.826059 6.107612 4.917602 46 H 6.441026 7.428546 7.307735 6.150722 4.920185 47 H 6.779450 7.936118 8.091522 7.126706 5.814418 48 H 7.832109 8.935126 8.935177 7.822334 6.540119 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629890 5.619049 6.440055 7.202225 7.211417 33 H 3.172094 3.703065 4.116899 4.106676 3.623234 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059572 4.106497 36 H 7.302218 8.312807 9.601027 10.033281 9.220301 37 H 8.340923 9.144495 10.515086 11.166593 10.527324 38 H 10.056271 10.630389 12.016009 12.851368 12.390593 39 H 8.145723 8.175659 9.457379 10.594652 10.579502 40 H 5.894215 6.118601 7.456587 8.468942 8.314563 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744966 3.995997 4.936603 4.994402 4.058950 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324189 3.653532 4.732296 5.436895 5.220208 47 H 4.007458 4.726538 5.637326 5.957369 5.402896 48 H 2.666446 3.192166 3.926551 4.232582 3.843514 31 32 33 34 35 31 C 0.000000 32 H 6.474608 0.000000 33 H 3.117324 4.163051 0.000000 34 H 4.435089 5.036655 4.986988 0.000000 35 H 2.835090 7.123749 4.777167 3.475618 0.000000 36 H 7.860571 8.756938 8.545816 5.217594 5.207686 37 H 9.150193 8.398893 9.278524 5.632666 6.818053 38 H 11.044898 9.150087 10.910367 7.023262 8.942720 39 H 9.442003 7.419383 9.515406 5.019775 8.084185 40 H 7.127360 6.491155 7.595194 2.753117 5.630438 41 H 3.369629 5.282291 4.264286 3.172370 4.523660 42 H 3.390745 7.983853 4.873777 6.933489 6.066397 43 H 2.136478 7.999721 4.121409 6.557029 4.578820 44 H 2.812318 5.156041 2.675532 3.644546 2.557505 45 H 4.109066 4.601949 3.786088 2.558157 3.022576 46 H 4.247110 7.425424 6.268202 2.646998 3.063004 47 H 4.426437 8.600800 6.839905 3.875612 2.512434 48 H 3.062676 7.887862 5.748540 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312346 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302769 4.960081 4.306718 0.000000 40 H 4.763963 4.301181 4.959073 2.472386 0.000000 41 H 8.208479 8.804970 10.087233 7.326288 5.427406 42 H 11.096038 12.249655 13.922748 11.569327 9.486847 43 H 9.734046 11.176876 13.144222 11.544626 9.236371 44 H 6.031441 7.107658 9.061860 8.306710 6.113760 45 H 4.832169 5.528368 7.345173 6.678938 4.606672 46 H 5.807450 6.876701 8.453536 6.377376 4.041525 47 H 5.372306 6.965120 8.864938 7.545336 5.158000 48 H 6.703056 8.112083 9.924217 8.087372 5.702727 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994782 4.537602 0.000000 45 H 4.566658 7.201652 6.089242 1.771889 0.000000 46 H 3.494571 6.391089 6.054794 4.766831 4.410026 47 H 4.896183 6.870494 5.981923 4.905972 4.824391 48 H 3.557189 5.128730 4.539439 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843232803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2641 497. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3117 1483. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000049 0.000000579 0.000000333 2 9 0.000000312 0.000001055 0.000000620 3 9 -0.000000343 0.000000406 -0.000000080 4 8 -0.000000053 -0.000000037 -0.000000176 5 7 0.000000498 -0.000000304 0.000000466 6 7 0.000000636 -0.000000441 0.000000212 7 7 0.000001179 -0.000000512 0.000000581 8 7 -0.000000107 0.000000036 -0.000000257 9 7 -0.000000448 -0.000001980 -0.000001119 10 6 0.000000864 -0.000000588 0.000000163 11 6 0.000000834 -0.000000115 0.000000559 12 6 0.000000498 0.000000229 0.000000332 13 6 -0.000000032 0.000000341 0.000000170 14 6 -0.000000188 0.000000559 0.000000122 15 6 -0.000000585 0.000000834 -0.000000035 16 6 -0.000000168 0.000000410 0.000000119 17 6 -0.000000165 0.000000233 0.000000024 18 6 -0.000000174 -0.000000043 -0.000000097 19 6 -0.000000410 -0.000001639 -0.000000960 20 6 -0.000000175 -0.000000516 -0.000000378 21 6 -0.000000098 -0.000000681 -0.000000268 22 6 -0.000000120 -0.000001093 -0.000000526 23 6 -0.000000265 -0.000001312 -0.000000694 24 6 -0.000000424 -0.000001093 -0.000000683 25 6 -0.000000380 -0.000000696 -0.000000589 26 6 0.000000008 0.000000527 0.000000239 27 6 -0.000000167 0.000000360 0.000000067 28 6 -0.000000241 0.000000621 0.000000066 29 6 -0.000000033 0.000000910 0.000000354 30 6 0.000000116 0.000001072 0.000000559 31 6 0.000000113 0.000000910 0.000000413 32 1 0.000000880 -0.000001055 0.000000175 33 1 0.000000799 0.000000248 0.000000597 34 1 -0.000000125 -0.000000171 -0.000000094 35 1 -0.000000016 0.000000874 0.000000353 36 1 -0.000000022 0.000000183 0.000000049 37 1 0.000000076 -0.000000540 -0.000000153 38 1 -0.000000050 -0.000001199 -0.000000511 39 1 -0.000000578 -0.000001253 -0.000000920 40 1 -0.000000464 -0.000000571 -0.000000566 41 1 -0.000000267 0.000000087 -0.000000121 42 1 -0.000000087 0.000001071 0.000000386 43 1 0.000000227 0.000001359 0.000000702 44 1 0.000000588 0.000000443 0.000000603 45 1 0.000000480 0.000000034 0.000000321 46 1 -0.000000688 0.000000520 -0.000000256 47 1 -0.000000689 0.000000980 -0.000000079 48 1 -0.000000594 0.000000959 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001980 RMS 0.000000585 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 0.000000041 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 54 DE= 2.27D-11 DEPred=-1.25D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00195 0.00255 0.00307 0.00398 0.00491 Eigenvalues --- 0.00797 0.00941 0.01220 0.01417 0.01624 Eigenvalues --- 0.01797 0.01915 0.02042 0.02068 0.02075 Eigenvalues --- 0.02129 0.02139 0.02166 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02225 0.02229 Eigenvalues --- 0.02236 0.02253 0.02265 0.02299 0.02398 Eigenvalues --- 0.02480 0.02488 0.03094 0.04605 0.04629 Eigenvalues --- 0.04866 0.05096 0.05442 0.05540 0.05579 Eigenvalues --- 0.05771 0.06004 0.06451 0.06709 0.07079 Eigenvalues --- 0.07407 0.08534 0.08561 0.09817 0.12585 Eigenvalues --- 0.14970 0.15508 0.15816 0.15875 0.15951 Eigenvalues --- 0.15996 0.15999 0.16001 0.16003 0.16014 Eigenvalues --- 0.16022 0.16105 0.16168 0.16885 0.18463 Eigenvalues --- 0.18852 0.19285 0.20642 0.21996 0.22068 Eigenvalues --- 0.22341 0.22915 0.22986 0.23361 0.23813 Eigenvalues --- 0.24021 0.24615 0.24732 0.24836 0.24969 Eigenvalues --- 0.25079 0.25114 0.25807 0.25990 0.26753 Eigenvalues --- 0.27343 0.29104 0.29347 0.29468 0.31058 Eigenvalues --- 0.32331 0.33523 0.34417 0.34486 0.34526 Eigenvalues --- 0.34587 0.34701 0.34814 0.35199 0.35337 Eigenvalues --- 0.35414 0.35455 0.35469 0.35492 0.35548 Eigenvalues --- 0.35692 0.35964 0.35988 0.36381 0.36817 Eigenvalues --- 0.39648 0.40302 0.40926 0.41807 0.42334 Eigenvalues --- 0.42861 0.44025 0.45365 0.45680 0.46559 Eigenvalues --- 0.46698 0.46819 0.47406 0.47597 0.47679 Eigenvalues --- 0.47996 0.48438 0.49263 0.51009 0.51609 Eigenvalues --- 0.52215 0.53679 0.54252 0.56066 0.59208 Eigenvalues --- 0.63187 0.67526 1.25937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.90294667D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94983915D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 -0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A79 2.11917 -0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 -0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 -0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 -0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00000 -0.00000 3.11677 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 -0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11410 0.00000 0.00000 0.00000 0.00000 -3.11409 D13 0.03885 0.00000 0.00000 0.00000 0.00000 0.03886 D14 -1.55658 -0.00000 0.00000 -0.00001 -0.00001 -1.55659 D15 2.58039 -0.00000 0.00000 -0.00001 -0.00001 2.58038 D16 0.54178 -0.00000 0.00000 -0.00001 -0.00001 0.54177 D17 1.55218 -0.00000 0.00000 -0.00002 -0.00002 1.55216 D18 -0.59404 -0.00000 0.00000 -0.00002 -0.00002 -0.59406 D19 -2.63264 -0.00000 0.00000 -0.00002 -0.00002 -2.63266 D20 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D27 -3.12397 0.00000 0.00000 0.00000 0.00000 -3.12397 D28 0.01389 0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92767 -0.00000 0.00000 -0.00001 -0.00001 0.92766 D31 3.04235 -0.00000 0.00000 -0.00001 -0.00001 3.04235 D32 -1.12671 -0.00000 0.00000 -0.00001 -0.00001 -1.12671 D33 3.05632 -0.00000 0.00000 -0.00001 -0.00001 3.05632 D34 -1.11217 -0.00000 0.00000 -0.00000 -0.00000 -1.11218 D35 1.00195 0.00000 0.00000 -0.00000 -0.00000 1.00195 D36 -1.13998 -0.00000 0.00000 -0.00001 -0.00001 -1.13999 D37 0.97471 0.00000 0.00000 -0.00000 -0.00000 0.97470 D38 3.08883 0.00000 0.00000 -0.00000 -0.00000 3.08883 D39 -1.05738 0.00000 0.00000 -0.00000 -0.00000 -1.05738 D40 1.07234 -0.00000 0.00000 -0.00000 -0.00000 1.07234 D41 3.13638 0.00000 0.00000 -0.00000 -0.00000 3.13638 D42 3.11621 -0.00000 0.00000 -0.00000 -0.00000 3.11621 D43 -1.03726 -0.00000 0.00000 -0.00000 -0.00000 -1.03726 D44 1.02678 0.00000 0.00000 -0.00000 -0.00000 1.02678 D45 1.00881 -0.00000 0.00000 -0.00000 -0.00000 1.00880 D46 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D47 -1.08062 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0.00001 0.00001 -1.76949 D66 1.34368 0.00000 0.00000 0.00001 0.00001 1.34369 D67 0.30225 0.00000 0.00000 0.00001 0.00001 0.30226 D68 -2.86776 0.00000 0.00000 0.00001 0.00001 -2.86775 D69 -0.01287 -0.00000 0.00000 -0.00000 -0.00000 -0.01287 D70 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D71 3.10378 -0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02277 0.00000 0.00000 0.00000 0.00000 -0.02276 D73 2.86923 0.00000 0.00000 0.00003 0.00003 2.86926 D74 -0.27352 0.00000 0.00000 0.00003 0.00003 -0.27349 D75 -0.28818 0.00000 0.00000 0.00003 0.00003 -0.28815 D76 2.85226 0.00000 0.00000 0.00003 0.00003 2.85229 D77 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D78 -0.02986 0.00000 0.00000 0.00000 0.00000 -0.02986 D79 -0.01006 -0.00000 0.00000 0.00000 0.00000 -0.01006 D80 3.11287 0.00000 0.00000 0.00000 0.00000 3.11288 D81 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D82 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D83 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00631 0.00000 0.00000 0.00000 0.00000 0.00631 D86 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D87 -3.11687 0.00000 0.00000 -0.00000 -0.00000 -3.11687 D88 0.01531 -0.00000 0.00000 -0.00000 -0.00000 0.01531 D89 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D90 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D92 -3.13152 -0.00000 0.00000 -0.00000 -0.00000 -3.13152 D93 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D94 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D95 -0.00376 -0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13299 -0.00000 0.00000 0.00000 0.00000 -3.13299 D99 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D100 0.00486 -0.00000 0.00000 0.00000 0.00000 0.00486 D101 -3.12885 -0.00000 0.00000 0.00000 0.00000 -3.12885 D102 0.01315 -0.00000 0.00000 0.00000 0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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=-1.100971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979008 6.698545 2 9 0 -1.994853 10.816561 2.790160 3 9 0 2.389848 9.347506 -0.042771 4 8 0 1.083859 8.428608 4.478996 5 7 0 1.111223 11.213432 5.091374 6 7 0 2.123738 10.940272 5.942253 7 7 0 2.684232 12.647488 4.567204 8 7 0 -0.489079 7.380168 6.492153 9 7 0 3.766023 4.200588 11.973164 10 6 0 3.039608 11.825009 5.587940 11 6 0 1.462988 12.228896 4.281317 12 6 0 -0.109881 10.438926 5.113592 13 6 0 -0.053389 9.196322 4.181821 14 6 0 -1.352375 8.343996 4.379156 15 6 0 -1.368982 7.118758 3.455545 16 6 0 -1.474971 7.895324 5.809772 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863879 7.030632 7.772014 19 6 0 2.981161 4.682674 11.262831 20 6 0 0.123824 6.434242 8.682000 21 6 0 -0.110441 6.363671 10.063706 22 6 0 0.820121 5.787956 10.913041 23 6 0 2.016452 5.274531 10.390344 24 6 0 2.266087 5.346447 9.012746 25 6 0 1.325734 5.921564 8.172211 26 6 0 0.070942 9.646302 2.730033 27 6 0 1.187489 9.285897 1.973623 28 6 0 1.301708 9.710964 0.658684 29 6 0 0.337324 10.494429 0.043742 30 6 0 -0.781230 10.861123 0.785598 31 6 0 -0.893298 10.436211 2.099748 32 1 0 3.996165 11.881733 6.090277 33 1 0 0.807173 12.628759 3.520593 34 1 0 0.900366 7.982364 5.329519 35 1 0 -2.211016 8.978554 4.143422 36 1 0 -2.733789 7.069896 8.960446 37 1 0 -1.020545 6.777213 10.485570 38 1 0 0.630985 5.740812 11.980027 39 1 0 3.191158 4.949480 8.608510 40 1 0 1.514324 5.970451 7.105668 41 1 0 1.960580 8.673581 2.420554 42 1 0 0.460204 10.807767 -0.986857 43 1 0 -1.568151 11.472149 0.357352 44 1 0 -0.941383 11.088191 4.835024 45 1 0 -0.252766 10.114985 6.145850 46 1 0 -0.488809 6.497084 3.635189 47 1 0 -2.263942 6.518206 3.637247 48 1 0 -1.370874 7.426659 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926378 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795452 0.000000 5 N 5.446430 3.885975 5.610348 2.851490 0.000000 6 N 5.936387 5.187850 6.199050 3.087219 1.350480 7 N 7.632562 5.329542 5.677007 4.513083 2.192174 8 N 2.556075 5.270759 7.407015 2.761550 4.383727 9 N 9.349360 12.699857 13.144098 9.012920 10.177769 10 C 7.217039 5.847250 6.185880 4.073113 2.083092 11 C 6.596623 4.021804 5.278182 3.824265 1.345771 12 C 4.088696 3.015636 5.833345 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879175 2.439746 3.848407 15 C 3.715605 3.808964 5.597708 2.963037 5.059023 16 C 1.737351 4.233434 7.162256 2.933082 4.267826 17 C 1.714705 6.345606 9.526642 4.978048 5.926465 18 C 2.543279 6.358556 8.776418 4.073327 5.346277 19 C 8.189046 11.583239 12.244465 7.978232 9.177927 20 C 3.982950 7.642467 9.473310 4.750201 6.058730 21 C 4.699424 8.734054 10.830309 6.072833 7.052427 22 C 6.073968 9.959525 11.626016 6.959852 7.963186 23 C 6.764816 10.225823 11.206178 6.764759 8.010560 24 C 6.297196 9.316563 9.900817 5.608233 7.150691 25 C 4.981853 7.997110 8.964114 4.470303 6.127107 26 C 5.267686 2.375001 3.626988 2.359587 3.018942 27 C 6.424919 3.624495 2.348469 2.650014 3.666276 28 C 7.595266 4.078340 1.344689 4.035676 4.684275 29 C 7.843592 3.617407 2.352822 4.949385 5.156983 30 C 6.931108 2.343744 3.610120 4.799674 4.716483 31 C 5.610750 1.354533 4.068748 3.687877 3.684020 32 H 8.004065 6.922259 6.827652 4.796022 3.125272 33 H 6.778797 3.415983 5.095983 4.316984 2.136106 34 H 4.101051 4.781560 5.739657 0.977851 3.246686 35 H 2.845503 2.292665 6.231234 3.357268 4.114677 36 H 2.448742 7.256442 10.606464 6.041848 6.850017 37 H 4.423624 8.745567 11.361476 6.575298 7.302179 38 H 6.770360 10.821826 12.674759 7.980903 8.811001 39 H 7.122470 9.755540 9.738039 5.796372 7.478868 40 H 4.926282 7.377176 7.954321 3.623154 5.631050 41 H 6.561190 4.513804 2.589675 2.250741 3.782265 42 H 8.877063 4.504802 2.597535 5.993738 6.126441 43 H 7.373273 2.555470 4.509985 5.769250 5.445819 44 H 4.151686 2.316258 6.157919 3.361807 2.072340 45 H 3.496630 3.845483 6.772847 2.721917 2.044253 46 H 4.208788 4.651895 5.471651 2.629844 5.188884 47 H 3.463752 4.389285 6.573068 3.945371 5.962497 48 H 4.611292 3.468070 4.882075 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191971 11.285771 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971487 0.000000 11 C 2.203600 1.322266 5.675256 11.354392 2.087132 12 C 2.434560 3.603242 3.376422 10.049539 3.473545 13 C 3.298539 4.421949 2.970837 10.012507 4.295788 14 C 4.611646 5.903356 2.477700 10.051607 5.733073 15 C 5.743412 6.944868 3.172310 10.365029 6.792023 16 C 4.715927 6.436304 1.304995 8.894184 5.989412 17 C 6.035491 8.042900 2.306719 7.760583 7.351293 18 C 5.249682 7.376244 1.378657 6.862566 6.556938 19 C 8.258405 10.409507 6.486787 1.163181 9.122540 20 C 5.640051 7.879827 2.462897 5.393198 6.865520 21 C 6.551580 8.803868 3.732643 4.832384 7.731849 22 C 7.276985 9.528785 4.877848 3.510261 8.350379 23 C 7.204002 9.418885 5.089921 2.592233 8.186494 24 C 6.382716 8.558206 4.252100 3.510965 7.368812 25 C 5.549500 7.751106 2.871179 4.833634 6.668319 26 C 4.025752 4.383104 4.427475 11.346581 4.661263 27 C 4.400402 4.501910 5.182643 11.510866 4.789647 28 C 5.486623 5.080460 6.532142 12.823983 5.638000 29 C 6.179197 5.532210 7.208576 13.916880 6.309589 30 C 5.919138 5.431489 6.690827 13.791370 6.212115 31 C 4.911357 4.876147 5.366191 12.572852 5.437278 32 H 2.101011 2.151116 6.367339 9.677877 1.081925 33 H 3.232455 2.149209 6.169128 12.297756 3.147015 34 H 3.259033 5.052394 1.909166 8.164058 4.405571 35 H 5.086671 6.132220 3.322114 10.948006 6.144753 36 H 6.905423 8.931129 3.350740 7.717316 8.204694 37 H 6.918041 9.122091 4.073498 5.635882 8.121075 38 H 8.106628 10.337695 5.835992 3.492965 9.147551 39 H 6.643636 8.709102 4.891969 3.494597 7.511306 40 H 5.140432 7.238461 2.525338 5.647573 6.237454 41 H 4.191285 4.574245 4.924598 10.701385 4.596535 42 H 7.127234 6.259270 8.281616 14.917956 7.135549 43 H 6.715955 6.098118 7.452817 14.705649 6.979614 44 H 3.262331 3.955783 4.086574 10.979608 4.118018 45 H 2.523949 4.187082 2.766766 9.224334 3.751689 46 H 5.647111 6.983145 2.990331 9.638429 6.682047 47 H 6.642247 7.932046 3.470389 10.546058 7.752097 48 H 6.087277 6.954632 4.179379 11.327154 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969520 2.522641 1.504327 2.481264 17 C 7.214227 4.789525 4.817904 3.915590 4.672657 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391913 8.972298 8.928729 8.920190 9.263474 20 C 7.398472 5.368953 5.283191 4.933639 5.478400 21 C 8.385259 6.411812 6.528685 6.146397 6.769185 22 C 9.267079 7.491999 7.595347 7.344708 7.885268 23 C 9.273065 7.683514 7.629577 7.543540 7.934341 24 C 8.390441 6.839735 6.598435 6.599146 6.872940 25 C 7.412175 5.641162 5.343148 5.237147 5.562527 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750012 3.587764 2.534549 3.622799 3.664441 28 C 4.414687 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093824 30 C 4.373485 4.400056 3.851707 4.424454 4.634584 31 C 3.677641 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642811 33 H 1.081057 2.859020 3.599918 4.874420 5.924525 34 H 4.410023 2.664943 1.923682 2.471601 3.067171 35 H 4.907346 2.736546 2.168929 1.093389 2.154307 36 H 8.131573 5.747481 5.877201 4.951752 5.671773 37 H 8.624473 6.564724 6.820903 6.312940 7.046936 38 H 10.102356 8.352790 8.556923 8.275477 8.863712 39 H 8.642979 7.296941 6.939620 7.074876 7.214824 40 H 6.866421 5.154967 4.627402 4.613627 4.791186 41 H 4.043551 3.828278 2.726058 3.862696 3.817679 42 H 5.547868 6.138120 5.438361 6.176545 6.057199 43 H 5.015772 5.080937 4.701113 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732536 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882590 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291531 6.763582 27 C 4.872209 7.236516 6.551005 10.521231 7.366522 28 C 6.127006 8.529815 7.904013 11.855470 8.746309 29 C 6.579275 8.992528 8.553770 12.908692 9.547262 30 C 5.875335 8.224133 7.968030 12.731898 9.097778 31 C 4.534173 6.862471 6.616150 11.492463 7.770221 32 H 6.775210 7.952551 7.069756 8.922555 7.168487 33 H 5.731834 7.624319 7.225373 11.305252 8.091917 34 H 2.424963 4.174892 3.159769 7.100834 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215959 6.607607 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888302 7.131444 6.270166 9.754731 6.898842 42 H 7.643389 10.059172 9.630045 13.925762 10.617329 43 H 6.521598 8.786907 8.671810 13.628011 9.876389 44 H 3.380718 5.140497 5.009561 9.886036 6.131324 45 H 2.556097 3.926752 3.539929 8.133374 4.485727 46 H 2.767020 4.796516 4.187920 8.574013 5.084248 47 H 2.690501 4.482190 4.395345 9.435561 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077980 9.032041 7.923377 6.713083 27 C 8.699050 9.606443 9.360525 8.138298 7.054101 28 C 10.082310 10.989711 10.719048 9.474671 8.415059 29 C 10.847273 11.854352 11.709782 10.519738 9.378703 30 C 10.332488 11.439688 11.458106 10.362614 9.132393 31 C 8.979035 10.110203 10.190366 9.147511 7.885490 32 H 7.943636 8.395262 8.128035 7.365049 6.854872 33 H 9.105254 10.071993 10.136099 9.237112 8.178809 34 H 5.104353 5.999799 5.847218 4.730689 3.536769 35 H 6.804395 8.074371 8.403292 7.546322 6.171299 36 H 2.932216 4.252797 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248793 9.041560 8.664538 7.390545 6.407666 42 H 11.924369 12.920357 12.746737 11.536000 10.416941 43 H 11.065025 12.224421 12.325615 11.275702 10.012771 44 H 7.095821 8.254555 8.567906 7.791589 6.555202 45 H 5.426067 6.526896 6.826058 6.107591 4.917579 46 H 6.441024 7.428546 7.307741 6.150735 4.920199 47 H 6.779441 7.936113 8.091528 7.126723 5.814435 48 H 7.832108 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629899 5.619063 6.440073 7.202244 7.211433 33 H 3.172076 3.703037 4.116870 4.106655 3.623225 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312807 9.601027 10.033283 9.220305 37 H 8.340945 9.144514 10.515105 11.166614 10.527347 38 H 10.056286 10.630402 12.016022 12.851382 12.390609 39 H 8.145697 8.175630 9.457351 10.594626 10.579478 40 H 5.894185 6.118569 7.456557 8.468915 8.314537 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437674 46 H 3.324185 3.653526 4.732289 5.436889 5.220203 47 H 4.007456 4.726535 5.637322 5.957367 5.402894 48 H 2.666444 3.192163 3.926548 4.232578 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474620 0.000000 33 H 3.117317 4.163051 0.000000 34 H 4.435089 5.036646 4.986971 0.000000 35 H 2.835092 7.123749 4.777172 3.475618 0.000000 36 H 7.860576 8.756936 8.545839 5.217596 5.207685 37 H 9.150216 8.398934 9.278579 5.632685 6.818062 38 H 11.044914 9.150109 10.910402 7.023274 8.942725 39 H 9.441980 7.419277 9.515336 5.019751 8.084178 40 H 7.127334 6.491056 7.595123 2.753079 5.630431 41 H 3.369629 5.282302 4.264255 3.172367 4.523660 42 H 3.390745 7.983874 4.873757 6.933488 6.066399 43 H 2.136478 7.999738 4.121408 6.557029 4.578823 44 H 2.812317 5.156041 2.675542 3.644548 2.557509 45 H 4.109065 4.601945 3.786093 2.558160 3.022572 46 H 4.247106 7.425422 6.268185 2.647002 3.063004 47 H 4.426436 8.600798 6.839898 3.875615 2.512435 48 H 3.062672 7.887866 5.748526 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312331 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302779 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208477 8.804987 10.087244 7.326258 5.427370 42 H 11.096040 12.249676 13.922761 11.569301 9.486820 43 H 9.734052 11.176900 13.144238 11.544603 9.236347 44 H 6.031461 7.107704 9.061891 8.306676 6.113722 45 H 4.832183 5.528415 7.345204 6.678903 4.606628 46 H 5.807444 6.876695 8.453532 6.377394 4.041548 47 H 5.372296 6.965102 8.864927 7.545361 5.158030 48 H 6.703050 8.112080 9.924215 8.087384 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994780 4.537600 0.000000 45 H 4.566660 7.201652 6.089241 1.771889 0.000000 46 H 3.494565 6.391082 6.054789 4.766833 4.410028 47 H 4.896179 6.870491 5.981922 4.905976 4.824390 48 H 3.557188 5.128726 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293910 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846618420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2849 2421. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 2420 2240. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000029 0.000000643 0.000000223 2 9 0.000000315 0.000001037 0.000000638 3 9 -0.000000363 0.000000434 -0.000000083 4 8 -0.000000128 -0.000000029 -0.000000155 5 7 0.000000676 0.000000040 0.000000248 6 7 0.000000822 -0.000000666 0.000000380 7 7 0.000000742 -0.000000472 0.000000374 8 7 -0.000000257 0.000000064 -0.000000094 9 7 -0.000000387 -0.000002024 -0.000001059 10 6 0.000000807 -0.000000772 0.000000308 11 6 0.000000876 0.000000019 0.000000511 12 6 0.000000423 0.000000031 0.000000363 13 6 0.000000110 0.000000388 0.000000134 14 6 -0.000000136 0.000000579 0.000000190 15 6 -0.000000561 0.000000753 -0.000000068 16 6 -0.000000094 0.000000416 0.000000005 17 6 -0.000000007 0.000000236 -0.000000010 18 6 -0.000000141 -0.000000199 0.000000023 19 6 -0.000000578 -0.000001546 -0.000001117 20 6 -0.000000200 -0.000000474 -0.000000316 21 6 -0.000000061 -0.000000676 -0.000000367 22 6 0.000000063 -0.000001113 -0.000000592 23 6 -0.000000300 -0.000001297 -0.000000654 24 6 -0.000000506 -0.000001116 -0.000000629 25 6 -0.000000328 -0.000000758 -0.000000499 26 6 0.000000025 0.000000531 0.000000202 27 6 -0.000000135 0.000000386 -0.000000002 28 6 -0.000000215 0.000000549 0.000000178 29 6 -0.000000040 0.000000940 0.000000305 30 6 0.000000122 0.000001091 0.000000477 31 6 0.000000101 0.000000907 0.000000496 32 1 0.000000937 -0.000001039 0.000000207 33 1 0.000000878 0.000000189 0.000000713 34 1 -0.000000214 -0.000000112 -0.000000073 35 1 -0.000000014 0.000000905 0.000000329 36 1 0.000000022 0.000000173 0.000000097 37 1 0.000000069 -0.000000475 -0.000000160 38 1 -0.000000031 -0.000001167 -0.000000530 39 1 -0.000000626 -0.000001282 -0.000000908 40 1 -0.000000507 -0.000000607 -0.000000578 41 1 -0.000000297 0.000000132 -0.000000157 42 1 -0.000000086 0.000001073 0.000000380 43 1 0.000000211 0.000001364 0.000000704 44 1 0.000000594 0.000000436 0.000000531 45 1 0.000000472 0.000000050 0.000000384 46 1 -0.000000715 0.000000532 -0.000000268 47 1 -0.000000710 0.000000966 -0.000000078 48 1 -0.000000598 0.000000960 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000054 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= -5.09D-11 DEPred=-1.10D-11 R= 4.63D+00 Trust test= 4.63D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00193 0.00270 0.00301 0.00397 0.00450 Eigenvalues --- 0.00804 0.00948 0.01246 0.01410 0.01626 Eigenvalues --- 0.01796 0.01916 0.02043 0.02068 0.02077 Eigenvalues --- 0.02128 0.02141 0.02166 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02226 0.02229 Eigenvalues --- 0.02237 0.02254 0.02265 0.02299 0.02402 Eigenvalues --- 0.02480 0.02489 0.03098 0.04619 0.04627 Eigenvalues --- 0.04907 0.05097 0.05430 0.05539 0.05581 Eigenvalues --- 0.05728 0.06021 0.06508 0.06710 0.07070 Eigenvalues --- 0.07404 0.08538 0.08566 0.09836 0.12582 Eigenvalues --- 0.14957 0.15516 0.15825 0.15876 0.15953 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16022 0.16111 0.16162 0.16876 0.18525 Eigenvalues --- 0.18925 0.19275 0.20686 0.22016 0.22109 Eigenvalues --- 0.22419 0.22935 0.23013 0.23344 0.23807 Eigenvalues --- 0.24020 0.24619 0.24735 0.24833 0.24968 Eigenvalues --- 0.25079 0.25109 0.25802 0.26003 0.26710 Eigenvalues --- 0.27353 0.29104 0.29322 0.29462 0.31055 Eigenvalues --- 0.32353 0.33514 0.34436 0.34490 0.34529 Eigenvalues --- 0.34615 0.34698 0.34815 0.35216 0.35339 Eigenvalues --- 0.35414 0.35455 0.35468 0.35492 0.35552 Eigenvalues --- 0.35693 0.35965 0.35978 0.36386 0.36822 Eigenvalues --- 0.39657 0.40327 0.40863 0.41795 0.42343 Eigenvalues --- 0.42880 0.44053 0.45363 0.45848 0.46571 Eigenvalues --- 0.46734 0.46820 0.47419 0.47592 0.47687 Eigenvalues --- 0.47994 0.48420 0.49281 0.50990 0.51626 Eigenvalues --- 0.52307 0.53696 0.54248 0.56055 0.59222 Eigenvalues --- 0.63156 0.67569 1.25935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.39182201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93141360D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 -0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84277 0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A37 1.89602 -0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 -0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 -0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 -0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 -0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 0.00000 0.00000 0.00000 0.00000 2.14783 A84 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00001 0.00001 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 0.00000 0.00000 -2.92256 D8 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D11 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-0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.162462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965421 7.979021 6.698546 2 9 0 -1.994854 10.816550 2.790158 3 9 0 2.389863 9.347525 -0.042765 4 8 0 1.083866 8.428609 4.478998 5 7 0 1.111211 11.213440 5.091372 6 7 0 2.123738 10.940281 5.942236 7 7 0 2.684192 12.647529 4.567210 8 7 0 -0.489076 7.380157 6.492149 9 7 0 3.766007 4.200557 11.973163 10 6 0 3.039591 11.825038 5.587928 11 6 0 1.462951 12.228924 4.281329 12 6 0 -0.109885 10.438921 5.113593 13 6 0 -0.053384 9.196319 4.181821 14 6 0 -1.352367 8.343986 4.379152 15 6 0 -1.368965 7.118746 3.455543 16 6 0 -1.474965 7.895318 5.809768 17 6 0 -2.183583 7.277636 8.053907 18 6 0 -0.863874 7.030633 7.772014 19 6 0 2.981149 4.682650 11.262830 20 6 0 0.123826 6.434239 8.682001 21 6 0 -0.110414 6.363723 10.063713 22 6 0 0.820144 5.788001 10.913048 23 6 0 2.016445 5.274514 10.390343 24 6 0 2.266055 5.346375 9.012738 25 6 0 1.325707 5.921500 8.172203 26 6 0 0.070948 9.646302 2.730034 27 6 0 1.187499 9.285905 1.973626 28 6 0 1.301720 9.710975 0.658688 29 6 0 0.337332 10.494435 0.043745 30 6 0 -0.781226 10.861121 0.785599 31 6 0 -0.893294 10.436206 2.099748 32 1 0 3.996154 11.881767 6.090255 33 1 0 0.807121 12.628790 3.520620 34 1 0 0.900372 7.982361 5.329519 35 1 0 -2.211010 8.978540 4.143413 36 1 0 -2.733779 7.069918 8.960452 37 1 0 -1.020493 6.777316 10.485580 38 1 0 0.631029 5.740902 11.980040 39 1 0 3.191102 4.949359 8.608497 40 1 0 1.514276 5.970345 7.105654 41 1 0 1.960594 8.673593 2.420557 42 1 0 0.460212 10.807776 -0.986853 43 1 0 -1.568150 11.472143 0.357352 44 1 0 -0.941394 11.088178 4.835028 45 1 0 -0.252764 10.114977 6.145852 46 1 0 -0.488790 6.497076 3.635193 47 1 0 -2.263923 6.518192 3.637242 48 1 0 -1.370852 7.426645 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926364 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639531 4.246522 4.795453 0.000000 5 N 5.446412 3.885968 5.610343 2.851497 0.000000 6 N 5.936380 5.187842 6.199026 3.087214 1.350480 7 N 7.632541 5.329528 5.677017 4.513104 2.192174 8 N 2.556075 5.270759 7.407018 2.761553 4.383737 9 N 9.349358 12.699861 13.144108 9.012925 10.177795 10 C 7.217028 5.847238 6.185864 4.073121 2.083091 11 C 6.596597 4.021791 5.278201 3.824287 1.345771 12 C 4.088675 3.015636 5.833345 2.422624 1.446185 13 C 4.036791 2.886378 4.882565 1.403933 2.500469 14 C 2.848637 3.008531 5.879177 2.439746 3.848407 15 C 3.715617 3.808967 5.597714 2.963035 5.059024 16 C 1.737351 4.233430 7.162258 2.933081 4.267826 17 C 1.714705 6.345595 9.526644 4.978045 5.926452 18 C 2.543279 6.358551 8.776421 4.073326 5.346277 19 C 8.189044 11.583242 12.244474 7.978237 9.177951 20 C 3.982949 7.642464 9.473315 4.750202 6.058738 21 C 4.699425 8.734035 10.830297 6.072816 7.052396 22 C 6.073969 9.959511 11.626008 6.959839 7.963166 23 C 6.764814 10.225825 11.206186 6.764763 8.010580 24 C 6.297194 9.316580 9.900842 5.608257 7.150750 25 C 4.981850 7.997127 8.964138 4.470330 6.127166 26 C 5.267680 2.375001 3.626988 2.359588 3.018938 27 C 6.424917 3.624495 2.348469 2.650016 3.666273 28 C 7.595264 4.078340 1.344689 4.035677 4.684270 29 C 7.843587 3.617407 2.352822 4.949386 5.156976 30 C 6.931100 2.343744 3.610120 4.799675 4.716475 31 C 5.610741 1.354533 4.068747 3.687877 3.684013 32 H 8.004059 6.922246 6.827626 4.796026 3.125272 33 H 6.778764 3.415970 5.096025 4.317012 2.136106 34 H 4.101048 4.781559 5.739659 0.977851 3.246696 35 H 2.845501 2.292663 6.231233 3.357268 4.114676 36 H 2.448744 7.256431 10.606465 6.041844 6.850000 37 H 4.423626 8.745531 11.361450 6.575266 7.302112 38 H 6.770362 10.821801 12.674741 7.980881 8.810959 39 H 7.122467 9.755569 9.738079 5.796412 7.478959 40 H 4.926276 7.377208 7.954363 3.623208 5.631149 41 H 6.561191 4.513805 2.589674 2.250743 3.782265 42 H 8.877059 4.504802 2.597535 5.993739 6.126434 43 H 7.373263 2.555470 4.509985 5.769251 5.445811 44 H 4.151655 2.316258 6.157922 3.361806 2.072339 45 H 3.496611 3.845486 6.772845 2.721914 2.044254 46 H 4.208799 4.651899 5.471661 2.629844 5.188888 47 H 3.463770 4.389286 6.573074 3.945370 5.962498 48 H 4.611303 3.468076 4.882078 3.364856 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450133 6.443619 0.000000 9 N 9.192008 11.285823 7.632634 0.000000 10 C 1.321785 1.358185 5.746831 9.971540 0.000000 11 C 2.203600 1.322266 5.675269 11.354429 2.087132 12 C 2.434560 3.603242 3.376424 10.049549 3.473545 13 C 3.298534 4.421957 2.970839 10.012512 4.295788 14 C 4.611647 5.903360 2.477700 10.051605 5.733076 15 C 5.743408 6.944878 3.172304 10.365019 6.792025 16 C 4.715932 6.436308 1.304995 8.894183 5.989418 17 C 6.035490 8.042888 2.306719 7.760581 7.351290 18 C 5.249692 7.376250 1.378657 6.862564 6.556950 19 C 8.258440 10.409554 6.486787 1.163181 9.122589 20 C 5.640069 7.879845 2.462897 5.393197 6.865544 21 C 6.551556 8.803839 3.732638 4.832384 7.731826 22 C 7.276972 9.528770 4.877844 3.510261 8.350369 23 C 7.204033 9.418924 5.089920 2.592233 8.186537 24 C 6.382791 8.558295 4.252104 3.510964 7.368905 25 C 5.549574 7.751189 2.871184 4.833633 6.668406 26 C 4.025738 4.383107 4.427477 11.346587 4.661254 27 C 4.400382 4.501920 5.182647 11.510874 4.789637 28 C 5.486600 5.080465 6.532145 12.823992 5.637984 29 C 6.179177 5.532206 7.208578 13.916887 6.309570 30 C 5.919121 5.431479 6.690828 13.791376 6.212097 31 C 4.911343 4.876139 5.366192 12.572857 5.437264 32 H 2.101011 2.151116 6.367362 9.677942 1.081925 33 H 3.232455 2.149209 6.169137 12.297789 3.147015 34 H 3.259039 5.052417 1.909168 8.164063 4.405587 35 H 5.086672 6.132218 3.322115 10.948007 6.144753 36 H 6.905419 8.931110 3.350740 7.717310 8.204687 37 H 6.917980 9.122017 4.073489 5.635883 8.121008 38 H 8.106590 10.337651 5.835986 3.492964 9.147512 39 H 6.643746 8.709236 4.891975 3.494596 7.511442 40 H 5.140549 7.238590 2.525347 5.647573 6.237588 41 H 4.191266 4.574263 4.924603 10.701394 4.596529 42 H 7.127212 6.259265 8.281618 14.917964 7.135528 43 H 6.715940 6.098102 7.452817 14.705654 6.979595 44 H 3.262333 3.955778 4.086570 10.979614 4.118017 45 H 2.523955 4.187080 2.766768 9.224339 3.751691 46 H 5.647108 6.983162 2.990323 9.638415 6.682053 47 H 6.642247 7.932053 3.470384 10.546046 7.752100 48 H 6.087269 6.954639 4.179374 11.327143 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392030 1.554173 0.000000 14 C 4.798784 2.543996 1.566131 0.000000 15 C 5.900474 3.918925 2.564087 1.534452 0.000000 16 C 5.454138 2.969515 2.522640 1.504326 2.481265 17 C 7.214209 4.789508 4.817898 3.915590 4.672665 18 C 6.679912 4.387724 4.270430 3.670836 4.346815 19 C 10.391946 8.972305 8.928734 8.920189 9.263465 20 C 7.398483 5.368951 5.283191 4.933639 5.478396 21 C 8.385226 6.411780 6.528668 6.146391 6.769188 22 C 9.267059 7.491975 7.595334 7.344703 7.885268 23 C 9.273092 7.683519 7.629580 7.543539 7.934333 24 C 8.390512 6.839770 6.598456 6.599150 6.872924 25 C 7.412243 5.641198 5.343171 5.237152 5.562511 26 C 3.318754 2.518393 1.525001 2.538000 2.998041 27 C 3.750030 3.587763 2.534549 3.622801 3.664446 28 C 4.414702 4.729558 3.809677 4.770187 4.655599 29 C 4.715145 5.089838 4.354474 5.125941 5.093829 30 C 4.373482 4.400056 3.851707 4.424454 4.634589 31 C 3.677639 3.114001 2.564722 3.127909 3.615243 32 H 3.132067 4.460407 5.220393 6.637051 7.642812 33 H 1.081057 2.859019 3.599932 4.874424 5.924539 34 H 4.410045 2.664944 1.923682 2.471599 3.067165 35 H 4.907343 2.736547 2.168929 1.093389 2.154307 36 H 8.131549 5.747462 5.877194 4.951753 5.671783 37 H 8.624399 6.564663 6.820869 6.312928 7.046944 38 H 10.102311 8.352750 8.556901 8.275470 8.863716 39 H 8.643087 7.296997 6.939655 7.074883 7.214803 40 H 6.866532 5.155034 4.627447 4.613635 4.791160 41 H 4.043575 3.828278 2.726059 3.862699 3.817683 42 H 5.547873 6.138120 5.438361 6.176545 6.057204 43 H 5.015764 5.080937 4.701112 5.099686 5.347012 44 H 2.718228 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732538 4.178644 46 H 6.089407 4.226983 2.788242 2.170327 1.092454 47 H 6.849592 4.710797 3.515027 2.171380 1.092991 48 H 5.882600 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433070 0.000000 18 C 2.229690 1.371898 0.000000 19 C 7.740418 6.611021 5.699388 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722692 3.028628 2.502869 3.717748 1.403200 22 C 5.979279 4.406368 3.774407 2.452364 2.424882 23 C 6.327734 5.206887 4.270344 1.429052 2.800965 24 C 5.545391 4.944533 3.764649 2.452509 2.425280 25 C 4.161829 3.764069 2.486884 3.718496 1.402609 26 C 3.865302 6.247969 5.756490 10.291536 6.763583 27 C 4.872211 7.236515 6.551007 10.521238 7.366525 28 C 6.127007 8.529814 7.904014 11.855478 8.746312 29 C 6.579275 8.992525 8.553769 12.908699 9.547264 30 C 5.875334 8.224128 7.968028 12.731903 9.097778 31 C 4.534171 6.862465 6.616147 11.492467 7.770221 32 H 6.775219 7.952553 7.069773 8.922615 7.168517 33 H 5.731830 7.624293 7.225368 11.305280 8.091923 34 H 2.424962 4.174890 3.159768 7.100839 3.773439 35 H 2.119404 4.264480 4.333112 9.803024 5.702956 36 H 3.491805 1.080595 2.215958 6.607601 2.940668 37 H 4.829046 2.741557 2.729861 4.583109 2.163346 38 H 6.866511 5.069331 4.648185 2.675323 3.408084 39 H 6.187385 5.883510 4.634031 2.675948 3.408585 40 H 3.784231 4.035140 2.687721 4.592601 2.152537 41 H 4.888305 7.131446 6.270169 9.754739 6.898847 42 H 7.643389 10.059169 9.630045 13.925769 10.617331 43 H 6.521596 8.786900 8.671807 13.628015 9.876388 44 H 3.380706 5.140471 5.009547 9.886039 6.131316 45 H 2.556094 3.926734 3.539920 8.133378 4.485722 46 H 2.767020 4.796523 4.187919 8.573999 5.084242 47 H 2.690503 4.482203 4.395347 9.435549 5.581934 48 H 3.436352 5.706921 5.403328 10.241730 6.526337 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790547 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411608 1.386190 0.000000 26 C 8.036856 9.077968 9.032045 7.923398 6.713105 27 C 8.699036 9.606432 9.360531 8.138322 7.054125 28 C 10.082296 10.989701 10.719054 9.474694 8.415082 29 C 10.847259 11.854340 11.709787 10.519760 9.378724 30 C 10.332472 11.439675 11.458109 10.362634 9.132412 31 C 8.979018 10.110190 10.190369 9.147530 7.885509 32 H 7.943618 8.395258 8.128087 7.365155 6.854968 33 H 9.105218 10.071969 10.136121 9.237176 8.178869 34 H 5.104338 5.999788 5.847222 4.730710 3.536794 35 H 6.804390 8.074366 8.403292 7.546328 6.171305 36 H 2.932224 4.252800 5.275670 5.288825 4.291809 37 H 1.085023 2.132937 3.389761 3.875340 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248781 9.041552 8.664545 7.390570 6.407693 42 H 11.924354 12.920346 12.746743 11.536022 10.416962 43 H 11.065008 12.224408 12.325618 11.275721 10.012789 44 H 7.095783 8.254527 8.567907 7.791617 6.555230 45 H 5.426030 6.526868 6.826060 6.107622 4.917613 46 H 6.441026 7.428544 7.307730 6.150714 4.920178 47 H 6.779454 7.936120 8.091518 7.126698 5.814409 48 H 7.832109 8.935125 8.935173 7.822329 6.540114 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629887 5.619046 6.440049 7.202219 7.211412 33 H 3.172099 3.703074 4.116907 4.106681 3.623236 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766023 4.043799 5.001903 5.059572 4.106496 36 H 7.302216 8.312807 9.601026 10.033280 9.220299 37 H 8.340913 9.144485 10.515076 11.166584 10.527315 38 H 10.056264 10.630382 12.016002 12.851361 12.390586 39 H 8.145733 8.175669 9.457389 10.594662 10.579512 40 H 5.894227 6.118614 7.456599 8.468953 8.314573 41 H 2.147720 1.082751 2.148129 3.405831 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744967 3.995998 4.936605 4.994404 4.058952 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324191 3.653535 4.732299 5.436898 5.220211 47 H 4.007459 4.726539 5.637327 5.957370 5.402897 48 H 2.666447 3.192166 3.926552 4.232584 3.843515 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117325 4.163051 0.000000 34 H 4.435089 5.036661 4.986994 0.000000 35 H 2.835090 7.123750 4.777166 3.475618 0.000000 36 H 7.860569 8.756935 8.545806 5.217593 5.207686 37 H 9.150183 8.398872 9.278502 5.632657 6.818050 38 H 11.044891 9.150075 10.910353 7.023256 8.942718 39 H 9.442013 7.419430 9.515436 5.019785 8.084188 40 H 7.127371 6.491199 7.595224 2.753134 5.630441 41 H 3.369629 5.282288 4.264296 3.172369 4.523660 42 H 3.390745 7.983846 4.873782 6.933489 6.066396 43 H 2.136478 7.999716 4.121409 6.557029 4.578819 44 H 2.812320 5.156041 2.675530 3.644547 2.557504 45 H 4.109067 4.601949 3.786087 2.558158 3.022579 46 H 4.247112 7.425426 6.268208 2.646996 3.063004 47 H 4.426437 8.600801 6.839907 3.875611 2.512434 48 H 3.062678 7.887861 5.748544 3.742686 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312354 0.000000 38 H 4.712337 2.456642 0.000000 39 H 6.302766 4.960081 4.306718 0.000000 40 H 4.763959 4.301181 4.959073 2.472386 0.000000 41 H 8.208479 8.804961 10.087226 7.326299 5.427419 42 H 11.096037 12.249646 13.922741 11.569337 9.486858 43 H 9.734044 11.176866 13.144215 11.544635 9.236380 44 H 6.031432 7.107638 9.061847 8.306726 6.113777 45 H 4.832162 5.528347 7.345160 6.678955 4.606693 46 H 5.807453 6.876704 8.453536 6.377365 4.041512 47 H 5.372312 6.965128 8.864943 7.545324 5.157985 48 H 6.703059 8.112085 9.924217 8.087364 5.702720 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994784 4.537603 0.000000 45 H 4.566657 7.201652 6.089243 1.771889 0.000000 46 H 3.494574 6.391092 6.054796 4.766831 4.410026 47 H 4.896184 6.870495 5.981924 4.905971 4.824391 48 H 3.557188 5.128732 4.539441 4.414295 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722097 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1842371523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000023 0.000011 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2797 368. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000009 0.000000565 0.000000381 2 9 0.000000349 0.000001034 0.000000600 3 9 -0.000000305 0.000000392 -0.000000109 4 8 -0.000000041 -0.000000051 -0.000000232 5 7 0.000000593 -0.000000260 0.000000523 6 7 0.000000547 -0.000000404 0.000000177 7 7 0.000001241 -0.000000421 0.000000453 8 7 -0.000000141 0.000000047 -0.000000234 9 7 -0.000000483 -0.000001968 -0.000001151 10 6 0.000000800 -0.000000713 0.000000239 11 6 0.000000678 -0.000000237 0.000000611 12 6 0.000000616 0.000000223 0.000000292 13 6 -0.000000018 0.000000443 0.000000179 14 6 -0.000000186 0.000000468 0.000000097 15 6 -0.000000597 0.000000863 -0.000000026 16 6 -0.000000125 0.000000392 0.000000189 17 6 -0.000000125 0.000000269 -0.000000030 18 6 -0.000000147 -0.000000066 -0.000000105 19 6 -0.000000236 -0.000001724 -0.000000808 20 6 -0.000000194 -0.000000491 -0.000000436 21 6 -0.000000106 -0.000000671 -0.000000293 22 6 -0.000000207 -0.000001052 -0.000000508 23 6 -0.000000307 -0.000001296 -0.000000709 24 6 -0.000000442 -0.000001061 -0.000000805 25 6 -0.000000394 -0.000000684 -0.000000599 26 6 0.000000020 0.000000510 0.000000233 27 6 -0.000000154 0.000000341 0.000000085 28 6 -0.000000304 0.000000646 0.000000079 29 6 -0.000000012 0.000000907 0.000000335 30 6 0.000000107 0.000001061 0.000000613 31 6 0.000000064 0.000000945 0.000000387 32 1 0.000000923 -0.000001040 0.000000189 33 1 0.000000824 0.000000277 0.000000601 34 1 -0.000000143 -0.000000187 -0.000000032 35 1 -0.000000018 0.000000901 0.000000349 36 1 -0.000000038 0.000000171 0.000000056 37 1 0.000000071 -0.000000560 -0.000000149 38 1 -0.000000056 -0.000001213 -0.000000499 39 1 -0.000000559 -0.000001251 -0.000000918 40 1 -0.000000454 -0.000000570 -0.000000544 41 1 -0.000000281 0.000000091 -0.000000116 42 1 -0.000000087 0.000001071 0.000000385 43 1 0.000000228 0.000001359 0.000000699 44 1 0.000000590 0.000000439 0.000000614 45 1 0.000000470 0.000000051 0.000000303 46 1 -0.000000684 0.000000529 -0.000000253 47 1 -0.000000690 0.000000968 -0.000000085 48 1 -0.000000594 0.000000955 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001968 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000055 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 56 DE= 2.41D-11 DEPred=-2.16D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00195 0.00254 0.00307 0.00398 0.00493 Eigenvalues --- 0.00795 0.00941 0.01216 0.01422 0.01623 Eigenvalues --- 0.01797 0.01916 0.02042 0.02068 0.02075 Eigenvalues --- 0.02129 0.02140 0.02166 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02227 0.02230 Eigenvalues --- 0.02236 0.02253 0.02265 0.02299 0.02398 Eigenvalues --- 0.02480 0.02488 0.03095 0.04604 0.04630 Eigenvalues --- 0.04863 0.05096 0.05444 0.05540 0.05578 Eigenvalues --- 0.05772 0.06008 0.06458 0.06712 0.07084 Eigenvalues --- 0.07405 0.08531 0.08563 0.09816 0.12583 Eigenvalues --- 0.14967 0.15507 0.15807 0.15870 0.15952 Eigenvalues --- 0.15996 0.16000 0.16001 0.16003 0.16015 Eigenvalues --- 0.16022 0.16108 0.16171 0.16887 0.18471 Eigenvalues --- 0.18853 0.19285 0.20617 0.21991 0.22061 Eigenvalues --- 0.22334 0.22916 0.22982 0.23362 0.23807 Eigenvalues --- 0.24018 0.24613 0.24730 0.24831 0.24970 Eigenvalues --- 0.25079 0.25113 0.25810 0.26004 0.26732 Eigenvalues --- 0.27337 0.29110 0.29351 0.29472 0.31065 Eigenvalues --- 0.32322 0.33525 0.34414 0.34484 0.34524 Eigenvalues --- 0.34585 0.34700 0.34813 0.35211 0.35338 Eigenvalues --- 0.35414 0.35451 0.35468 0.35491 0.35554 Eigenvalues --- 0.35693 0.35965 0.35993 0.36370 0.36820 Eigenvalues --- 0.39649 0.40311 0.40904 0.41802 0.42334 Eigenvalues --- 0.42851 0.44025 0.45364 0.45644 0.46562 Eigenvalues --- 0.46706 0.46819 0.47412 0.47600 0.47689 Eigenvalues --- 0.47996 0.48435 0.49237 0.50926 0.51576 Eigenvalues --- 0.52213 0.53683 0.54234 0.56074 0.59211 Eigenvalues --- 0.63240 0.67515 1.25916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.04834436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95186675D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.431959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979009 6.698545 2 9 0 -1.994853 10.816562 2.790160 3 9 0 2.389847 9.347505 -0.042771 4 8 0 1.083859 8.428609 4.478996 5 7 0 1.111224 11.213432 5.091374 6 7 0 2.123737 10.940272 5.942254 7 7 0 2.684234 12.647486 4.567204 8 7 0 -0.489079 7.380168 6.492153 9 7 0 3.766024 4.200589 11.973164 10 6 0 3.039608 11.825008 5.587942 11 6 0 1.462990 12.228895 4.281316 12 6 0 -0.109882 10.438927 5.113591 13 6 0 -0.053389 9.196323 4.181821 14 6 0 -1.352375 8.343996 4.379156 15 6 0 -1.368983 7.118758 3.455546 16 6 0 -1.474971 7.895324 5.809772 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863879 7.030633 7.772014 19 6 0 2.981162 4.682675 11.262830 20 6 0 0.123824 6.434242 8.682000 21 6 0 -0.110442 6.363669 10.063706 22 6 0 0.820121 5.787954 10.913041 23 6 0 2.016453 5.274531 10.390343 24 6 0 2.266088 5.346449 9.012746 25 6 0 1.325735 5.921566 8.172211 26 6 0 0.070942 9.646302 2.730033 27 6 0 1.187488 9.285897 1.973623 28 6 0 1.301708 9.710963 0.658684 29 6 0 0.337323 10.494429 0.043741 30 6 0 -0.781230 10.861123 0.785598 31 6 0 -0.893298 10.436211 2.099748 32 1 0 3.996165 11.881732 6.090279 33 1 0 0.807175 12.628757 3.520591 34 1 0 0.900366 7.982365 5.329519 35 1 0 -2.211016 8.978555 4.143422 36 1 0 -2.733789 7.069896 8.960446 37 1 0 -1.020546 6.777210 10.485569 38 1 0 0.630983 5.740809 11.980027 39 1 0 3.191159 4.949483 8.608510 40 1 0 1.514326 5.970454 7.105668 41 1 0 1.960580 8.673580 2.420554 42 1 0 0.460203 10.807767 -0.986857 43 1 0 -1.568151 11.472149 0.357352 44 1 0 -0.941383 11.088192 4.835024 45 1 0 -0.252766 10.114986 6.145850 46 1 0 -0.488809 6.497084 3.635190 47 1 0 -2.263942 6.518206 3.637247 48 1 0 -1.370874 7.426659 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926378 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795452 0.000000 5 N 5.446430 3.885975 5.610348 2.851489 0.000000 6 N 5.936386 5.187850 6.199052 3.087219 1.350480 7 N 7.632562 5.329543 5.677007 4.513082 2.192174 8 N 2.556075 5.270759 7.407014 2.761550 4.383726 9 N 9.349360 12.699857 13.144098 9.012919 10.177768 10 C 7.217038 5.847251 6.185882 4.073112 2.083092 11 C 6.596623 4.021804 5.278181 3.824263 1.345771 12 C 4.088696 3.015636 5.833346 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879175 2.439747 3.848407 15 C 3.715605 3.808964 5.597708 2.963038 5.059023 16 C 1.737351 4.233434 7.162256 2.933082 4.267826 17 C 1.714705 6.345606 9.526642 4.978048 5.926465 18 C 2.543279 6.358556 8.776418 4.073327 5.346276 19 C 8.189046 11.583239 12.244465 7.978232 9.177926 20 C 3.982950 7.642467 9.473310 4.750201 6.058730 21 C 4.699424 8.734055 10.830309 6.072834 7.052428 22 C 6.073968 9.959526 11.626016 6.959852 7.963187 23 C 6.764816 10.225824 11.206178 6.764759 8.010559 24 C 6.297196 9.316563 9.900816 5.608232 7.150689 25 C 4.981853 7.997110 8.964113 4.470303 6.127105 26 C 5.267686 2.375001 3.626988 2.359587 3.018942 27 C 6.424918 3.624495 2.348469 2.650015 3.666276 28 C 7.595266 4.078340 1.344689 4.035676 4.684276 29 C 7.843592 3.617407 2.352822 4.949385 5.156984 30 C 6.931108 2.343744 3.610120 4.799674 4.716483 31 C 5.610750 1.354533 4.068748 3.687877 3.684021 32 H 8.004064 6.922259 6.827655 4.796021 3.125272 33 H 6.778798 3.415984 5.095980 4.316982 2.136106 34 H 4.101051 4.781559 5.739657 0.977851 3.246686 35 H 2.845503 2.292665 6.231234 3.357268 4.114677 36 H 2.448742 7.256442 10.606463 6.041848 6.850017 37 H 4.423623 8.745568 11.361477 6.575299 7.302181 38 H 6.770360 10.821826 12.674759 7.980904 8.811002 39 H 7.122470 9.755539 9.738037 5.796371 7.478866 40 H 4.926282 7.377175 7.954320 3.623153 5.631047 41 H 6.561190 4.513804 2.589675 2.250741 3.782266 42 H 8.877063 4.504802 2.597535 5.993738 6.126442 43 H 7.373273 2.555470 4.509985 5.769250 5.445820 44 H 4.151687 2.316258 6.157919 3.361807 2.072341 45 H 3.496629 3.845482 6.772847 2.721917 2.044253 46 H 4.208788 4.651895 5.471650 2.629845 5.188884 47 H 3.463751 4.389285 6.573068 3.945371 5.962497 48 H 4.611292 3.468070 4.882074 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450116 6.443600 0.000000 9 N 9.191970 11.285769 7.632635 0.000000 10 C 1.321785 1.358185 5.746810 9.971485 0.000000 11 C 2.203600 1.322266 5.675255 11.354391 2.087132 12 C 2.434559 3.603242 3.376422 10.049539 3.473545 13 C 3.298539 4.421949 2.970837 10.012507 4.295788 14 C 4.611646 5.903355 2.477700 10.051606 5.733073 15 C 5.743412 6.944868 3.172310 10.365029 6.792023 16 C 4.715926 6.436304 1.304995 8.894183 5.989411 17 C 6.035490 8.042900 2.306719 7.760583 7.351292 18 C 5.249681 7.376243 1.378657 6.862566 6.556937 19 C 8.258404 10.409505 6.486787 1.163181 9.122538 20 C 5.640050 7.879826 2.462897 5.393198 6.865519 21 C 6.551581 8.803868 3.732643 4.832384 7.731850 22 C 7.276985 9.528785 4.877848 3.510261 8.350379 23 C 7.204001 9.418883 5.089921 2.592233 8.186493 24 C 6.382714 8.558203 4.252100 3.510965 7.368809 25 C 5.549498 7.751103 2.871179 4.833634 6.668316 26 C 4.025754 4.383104 4.427475 11.346581 4.661264 27 C 4.400404 4.501910 5.182643 11.510866 4.789649 28 C 5.486625 5.080461 6.532142 12.823983 5.638002 29 C 6.179199 5.532211 7.208576 13.916879 6.309591 30 C 5.919139 5.431490 6.690827 13.791370 6.212116 31 C 4.911357 4.876148 5.366191 12.572852 5.437279 32 H 2.101011 2.151116 6.367338 9.677874 1.081925 33 H 3.232455 2.149209 6.169128 12.297755 3.147015 34 H 3.259033 5.052393 1.909166 8.164058 4.405570 35 H 5.086671 6.132221 3.322114 10.948006 6.144753 36 H 6.905422 8.931129 3.350740 7.717316 8.204693 37 H 6.918043 9.122094 4.073499 5.635882 8.121076 38 H 8.106628 10.337696 5.835992 3.492965 9.147552 39 H 6.643633 8.709098 4.891969 3.494597 7.511301 40 H 5.140429 7.238456 2.525337 5.647573 6.237450 41 H 4.191287 4.574245 4.924598 10.701385 4.596536 42 H 7.127236 6.259272 8.281616 14.917956 7.135551 43 H 6.715956 6.098119 7.452817 14.705649 6.979615 44 H 3.262330 3.955784 4.086575 10.979609 4.118018 45 H 2.523948 4.187082 2.766766 9.224334 3.751688 46 H 5.647111 6.983144 2.990331 9.638429 6.682046 47 H 6.642247 7.932045 3.470389 10.546058 7.752096 48 H 6.087278 6.954632 4.179379 11.327154 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900463 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969520 2.522641 1.504327 2.481264 17 C 7.214227 4.789526 4.817904 3.915590 4.672657 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391912 8.972298 8.928729 8.920190 9.263474 20 C 7.398472 5.368954 5.283191 4.933639 5.478400 21 C 8.385260 6.411814 6.528686 6.146397 6.769185 22 C 9.267080 7.492000 7.595348 7.344708 7.885267 23 C 9.273064 7.683515 7.629577 7.543540 7.934341 24 C 8.390439 6.839735 6.598435 6.599146 6.872940 25 C 7.412173 5.641161 5.343148 5.237147 5.562527 26 C 3.318744 2.518393 1.525001 2.537999 2.998038 27 C 3.750012 3.587764 2.534549 3.622799 3.664441 28 C 4.414686 4.729558 3.809677 4.770185 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093824 30 C 4.373485 4.400055 3.851707 4.424454 4.634584 31 C 3.677642 3.114001 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220395 6.637047 7.642811 33 H 1.081057 2.859021 3.599917 4.874420 5.924524 34 H 4.410022 2.664943 1.923682 2.471601 3.067171 35 H 4.907347 2.736546 2.168929 1.093389 2.154307 36 H 8.131573 5.747482 5.877201 4.951752 5.671773 37 H 8.624476 6.564726 6.820905 6.312940 7.046935 38 H 10.102358 8.352791 8.556924 8.275478 8.863712 39 H 8.642975 7.296939 6.939619 7.074876 7.214824 40 H 6.866417 5.154966 4.627401 4.613626 4.791186 41 H 4.043550 3.828278 2.726058 3.862696 3.817678 42 H 5.547868 6.138120 5.438361 6.176545 6.057198 43 H 5.015773 5.080936 4.701112 5.099687 5.347008 44 H 2.718236 1.091119 2.189607 2.812000 4.224004 45 H 3.299836 1.091289 2.177407 2.732536 4.178643 46 H 6.089389 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882590 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502870 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764075 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291531 6.763582 27 C 4.872209 7.236516 6.551005 10.521231 7.366522 28 C 6.127006 8.529815 7.904012 11.855470 8.746309 29 C 6.579275 8.992528 8.553770 12.908692 9.547262 30 C 5.875335 8.224133 7.968030 12.731898 9.097779 31 C 4.534173 6.862472 6.616150 11.492463 7.770221 32 H 6.775209 7.952549 7.069754 8.922552 7.168486 33 H 5.731834 7.624320 7.225373 11.305251 8.091918 34 H 2.424963 4.174892 3.159769 7.100834 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491804 1.080595 2.215959 6.607607 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035150 2.687723 4.592601 2.152538 41 H 4.888302 7.131444 6.270166 9.754731 6.898842 42 H 7.643389 10.059172 9.630045 13.925762 10.617329 43 H 6.521598 8.786907 8.671810 13.628011 9.876389 44 H 3.380718 5.140498 5.009562 9.886036 6.131325 45 H 2.556097 3.926753 3.539930 8.133374 4.485727 46 H 2.767020 4.796516 4.187920 8.574012 5.084247 47 H 2.690501 4.482190 4.395345 9.435561 5.581936 48 H 3.436352 5.706914 5.403328 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077981 9.032041 7.923377 6.713082 27 C 8.699050 9.606443 9.360525 8.138298 7.054100 28 C 10.082310 10.989712 10.719048 9.474670 8.415058 29 C 10.847274 11.854352 11.709782 10.519738 9.378702 30 C 10.332489 11.439688 11.458106 10.362613 9.132392 31 C 8.979036 10.110204 10.190366 9.147511 7.885489 32 H 7.943636 8.395261 8.128033 7.365046 6.854868 33 H 9.105256 10.071994 10.136098 9.237110 8.178807 34 H 5.104354 5.999799 5.847218 4.730688 3.536768 35 H 6.804396 8.074371 8.403292 7.546322 6.171299 36 H 2.932216 4.252797 5.275675 5.288836 4.291820 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148280 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248793 9.041561 8.664537 7.390544 6.407665 42 H 11.924369 12.920357 12.746737 11.536000 10.416940 43 H 11.065026 12.224422 12.325615 11.275702 10.012771 44 H 7.095822 8.254557 8.567907 7.791589 6.555202 45 H 5.426069 6.526898 6.826059 6.107591 4.917578 46 H 6.441023 7.428545 7.307741 6.150735 4.920199 47 H 6.779440 7.936112 8.091527 7.126723 5.814435 48 H 7.832108 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629901 5.619065 6.440075 7.202246 7.211435 33 H 3.172075 3.703035 4.116868 4.106654 3.623224 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312807 9.601027 10.033283 9.220305 37 H 8.340946 9.144515 10.515106 11.166615 10.527349 38 H 10.056287 10.630403 12.016023 12.851383 12.390609 39 H 8.145696 8.175629 9.457350 10.594625 10.579477 40 H 5.894184 6.118568 7.456556 8.468913 8.314536 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936602 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437674 46 H 3.324185 3.653526 4.732289 5.436889 5.220203 47 H 4.007456 4.726534 5.637322 5.957366 5.402894 48 H 2.666444 3.192163 3.926548 4.232578 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474621 0.000000 33 H 3.117317 4.163052 0.000000 34 H 4.435089 5.036645 4.986970 0.000000 35 H 2.835092 7.123749 4.777173 3.475618 0.000000 36 H 7.860576 8.756935 8.545840 5.217596 5.207685 37 H 9.150218 8.398935 9.278582 5.632686 6.818062 38 H 11.044915 9.150109 10.910404 7.023275 8.942725 39 H 9.441979 7.419272 9.515332 5.019750 8.084178 40 H 7.127333 6.491051 7.595119 2.753078 5.630431 41 H 3.369629 5.282304 4.264253 3.172367 4.523660 42 H 3.390745 7.983877 4.873755 6.933488 6.066399 43 H 2.136478 7.999740 4.121408 6.557029 4.578823 44 H 2.812317 5.156040 2.675543 3.644548 2.557509 45 H 4.109065 4.601945 3.786094 2.558160 3.022572 46 H 4.247106 7.425422 6.268183 2.647002 3.063004 47 H 4.426436 8.600797 6.839898 3.875615 2.512435 48 H 3.062673 7.887867 5.748525 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312330 0.000000 38 H 4.712328 2.456640 0.000000 39 H 6.302779 4.960081 4.306718 0.000000 40 H 4.763975 4.301182 4.959073 2.472385 0.000000 41 H 8.208477 8.804988 10.087244 7.326256 5.427369 42 H 11.096040 12.249677 13.922762 11.569300 9.486819 43 H 9.734052 11.176901 13.144239 11.544602 9.236346 44 H 6.031462 7.107707 9.061893 8.306676 6.113721 45 H 4.832183 5.528417 7.345206 6.678902 4.606626 46 H 5.807444 6.876694 8.453531 6.377394 4.041548 47 H 5.372295 6.965101 8.864926 7.545361 5.158031 48 H 6.703050 8.112079 9.924215 8.087384 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994780 4.537600 0.000000 45 H 4.566660 7.201652 6.089240 1.771889 0.000000 46 H 3.494565 6.391082 6.054789 4.766833 4.410028 47 H 4.896179 6.870491 5.981922 4.905976 4.824390 48 H 3.557187 5.128726 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293910 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846878898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000025 -0.000011 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1397. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1616 1397. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000089 0.000000646 0.000000210 2 9 0.000000308 0.000001041 0.000000632 3 9 -0.000000364 0.000000437 -0.000000089 4 8 -0.000000141 -0.000000027 -0.000000202 5 7 0.000000711 0.000000074 0.000000250 6 7 0.000000821 -0.000000634 0.000000346 7 7 0.000000721 -0.000000404 0.000000275 8 7 -0.000000358 0.000000075 -0.000000060 9 7 -0.000000452 -0.000001986 -0.000001118 10 6 0.000000775 -0.000000884 0.000000408 11 6 0.000000856 -0.000000029 0.000000558 12 6 0.000000449 -0.000000006 0.000000368 13 6 0.000000145 0.000000457 0.000000131 14 6 -0.000000147 0.000000564 0.000000181 15 6 -0.000000540 0.000000742 -0.000000062 16 6 0.000000016 0.000000392 0.000000009 17 6 0.000000034 0.000000233 0.000000003 18 6 -0.000000102 -0.000000206 -0.000000010 19 6 -0.000000342 -0.000001693 -0.000000904 20 6 -0.000000213 -0.000000471 -0.000000293 21 6 -0.000000052 -0.000000674 -0.000000438 22 6 -0.000000014 -0.000001076 -0.000000579 23 6 -0.000000424 -0.000001222 -0.000000735 24 6 -0.000000518 -0.000001094 -0.000000753 25 6 -0.000000361 -0.000000747 -0.000000473 26 6 0.000000036 0.000000516 0.000000215 27 6 -0.000000137 0.000000386 -0.000000002 28 6 -0.000000218 0.000000534 0.000000201 29 6 -0.000000040 0.000000950 0.000000293 30 6 0.000000120 0.000001092 0.000000473 31 6 0.000000099 0.000000910 0.000000498 32 1 0.000000948 -0.000001018 0.000000199 33 1 0.000000893 0.000000189 0.000000712 34 1 -0.000000216 -0.000000125 -0.000000032 35 1 -0.000000022 0.000000914 0.000000329 36 1 0.000000028 0.000000165 0.000000103 37 1 0.000000067 -0.000000485 -0.000000156 38 1 -0.000000019 -0.000001190 -0.000000507 39 1 -0.000000595 -0.000001284 -0.000000889 40 1 -0.000000501 -0.000000599 -0.000000571 41 1 -0.000000296 0.000000134 -0.000000161 42 1 -0.000000085 0.000001070 0.000000381 43 1 0.000000209 0.000001365 0.000000704 44 1 0.000000591 0.000000440 0.000000516 45 1 0.000000465 0.000000062 0.000000388 46 1 -0.000000727 0.000000540 -0.000000272 47 1 -0.000000721 0.000000961 -0.000000077 48 1 -0.000000600 0.000000965 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001986 RMS 0.000000587 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 0.000000047 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 57 DE= -1.09D-11 DEPred=-2.43D-11 R= 4.49D-01 Trust test= 4.49D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00193 0.00264 0.00302 0.00397 0.00461 Eigenvalues --- 0.00802 0.00945 0.01238 0.01413 0.01626 Eigenvalues --- 0.01796 0.01917 0.02043 0.02068 0.02077 Eigenvalues --- 0.02129 0.02140 0.02166 0.02175 0.02185 Eigenvalues --- 0.02191 0.02202 0.02209 0.02227 0.02230 Eigenvalues --- 0.02237 0.02254 0.02266 0.02299 0.02401 Eigenvalues --- 0.02480 0.02489 0.03097 0.04621 0.04629 Eigenvalues --- 0.04894 0.05098 0.05436 0.05540 0.05580 Eigenvalues --- 0.05740 0.06015 0.06495 0.06713 0.07083 Eigenvalues --- 0.07403 0.08538 0.08570 0.09834 0.12588 Eigenvalues --- 0.14977 0.15518 0.15823 0.15878 0.15953 Eigenvalues --- 0.15996 0.16000 0.16001 0.16003 0.16015 Eigenvalues --- 0.16022 0.16113 0.16169 0.16875 0.18507 Eigenvalues --- 0.18934 0.19274 0.20715 0.22012 0.22105 Eigenvalues --- 0.22372 0.22942 0.22998 0.23347 0.23803 Eigenvalues --- 0.24015 0.24616 0.24735 0.24831 0.24967 Eigenvalues --- 0.25080 0.25109 0.25804 0.26014 0.26704 Eigenvalues --- 0.27352 0.29112 0.29328 0.29466 0.31060 Eigenvalues --- 0.32358 0.33513 0.34436 0.34490 0.34528 Eigenvalues --- 0.34605 0.34697 0.34816 0.35231 0.35341 Eigenvalues --- 0.35414 0.35450 0.35469 0.35491 0.35558 Eigenvalues --- 0.35694 0.35965 0.35984 0.36379 0.36829 Eigenvalues --- 0.39652 0.40346 0.40914 0.41803 0.42341 Eigenvalues --- 0.42878 0.44053 0.45364 0.45788 0.46550 Eigenvalues --- 0.46740 0.46820 0.47448 0.47592 0.47693 Eigenvalues --- 0.47993 0.48413 0.49261 0.50944 0.51609 Eigenvalues --- 0.52287 0.53699 0.54231 0.56055 0.59232 Eigenvalues --- 0.63222 0.67565 1.25951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.42297419D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93289909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 -0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 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0.01315 D103 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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=-1.199901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965424 7.979016 6.698545 2 9 0 -1.994853 10.816553 2.790159 3 9 0 2.389858 9.347520 -0.042767 4 8 0 1.083864 8.428608 4.478997 5 7 0 1.111215 11.213437 5.091373 6 7 0 2.123740 10.940277 5.942239 7 7 0 2.684204 12.647517 4.567207 8 7 0 -0.489077 7.380161 6.492150 9 7 0 3.766012 4.200567 11.973165 10 6 0 3.039597 11.825028 5.587930 11 6 0 1.462962 12.228916 4.281326 12 6 0 -0.109883 10.438922 5.113593 13 6 0 -0.053385 9.196320 4.181821 14 6 0 -1.352369 8.343989 4.379153 15 6 0 -1.368970 7.118750 3.455544 16 6 0 -1.474967 7.895320 5.809769 17 6 0 -2.183586 7.277631 8.053906 18 6 0 -0.863876 7.030633 7.772014 19 6 0 2.981153 4.682658 11.262831 20 6 0 0.123825 6.434240 8.682001 21 6 0 -0.110423 6.363707 10.063711 22 6 0 0.820137 5.787987 10.913046 23 6 0 2.016447 5.274519 10.390344 24 6 0 2.266065 5.346398 9.012742 25 6 0 1.325715 5.921520 8.172206 26 6 0 0.070947 9.646302 2.730034 27 6 0 1.187496 9.285903 1.973625 28 6 0 1.301716 9.710971 0.658687 29 6 0 0.337329 10.494434 0.043744 30 6 0 -0.781228 10.861122 0.785599 31 6 0 -0.893295 10.436208 2.099748 32 1 0 3.996159 11.881755 6.090258 33 1 0 0.807135 12.628782 3.520614 34 1 0 0.900370 7.982362 5.329519 35 1 0 -2.211012 8.978545 4.143416 36 1 0 -2.733782 7.069910 8.960449 37 1 0 -1.020510 6.777284 10.485577 38 1 0 0.631014 5.740873 11.980036 39 1 0 3.191120 4.949397 8.608502 40 1 0 1.514292 5.970379 7.105659 41 1 0 1.960590 8.673589 2.420556 42 1 0 0.460209 10.807774 -0.986855 43 1 0 -1.568151 11.472145 0.357352 44 1 0 -0.941390 11.088181 4.835027 45 1 0 -0.252763 10.114979 6.145852 46 1 0 -0.488796 6.497078 3.635191 47 1 0 -2.263929 6.518196 3.637243 48 1 0 -1.370859 7.426650 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926368 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639532 4.246522 4.795453 0.000000 5 N 5.446418 3.885970 5.610345 2.851495 0.000000 6 N 5.936384 5.187844 6.199032 3.087215 1.350480 7 N 7.632549 5.329531 5.677014 4.513099 2.192174 8 N 2.556075 5.270758 7.407018 2.761552 4.383734 9 N 9.349359 12.699859 13.144107 9.012924 10.177787 10 C 7.217032 5.847241 6.185867 4.073118 2.083091 11 C 6.596605 4.021795 5.278197 3.824282 1.345771 12 C 4.088682 3.015636 5.833345 2.422624 1.446184 13 C 4.036793 2.886378 4.882565 1.403933 2.500468 14 C 2.848637 3.008531 5.879176 2.439746 3.848407 15 C 3.715613 3.808965 5.597713 2.963036 5.059024 16 C 1.737351 4.233430 7.162258 2.933081 4.267826 17 C 1.714705 6.345598 9.526644 4.978047 5.926456 18 C 2.543279 6.358552 8.776421 4.073326 5.346277 19 C 8.189045 11.583241 12.244473 7.978236 9.177943 20 C 3.982950 7.642465 9.473314 4.750202 6.058736 21 C 4.699425 8.734041 10.830302 6.072822 7.052406 22 C 6.073968 9.959515 11.626011 6.959843 7.963172 23 C 6.764814 10.225824 11.206185 6.764762 8.010573 24 C 6.297194 9.316574 9.900835 5.608249 7.150732 25 C 4.981851 7.997121 8.964132 4.470322 6.127147 26 C 5.267682 2.375001 3.626988 2.359587 3.018940 27 C 6.424918 3.624495 2.348469 2.650016 3.666274 28 C 7.595264 4.078340 1.344689 4.035677 4.684272 29 C 7.843589 3.617407 2.352822 4.949386 5.156979 30 C 6.931103 2.343744 3.610120 4.799675 4.716477 31 C 5.610744 1.354533 4.068748 3.687877 3.684015 32 H 8.004063 6.922249 6.827632 4.796025 3.125272 33 H 6.778774 3.415973 5.096016 4.317006 2.136106 34 H 4.101050 4.781559 5.739659 0.977851 3.246693 35 H 2.845502 2.292663 6.231233 3.357268 4.114676 36 H 2.448743 7.256434 10.606465 6.041846 6.850006 37 H 4.423625 8.745541 11.361459 6.575277 7.302133 38 H 6.770361 10.821808 12.674748 7.980888 8.810972 39 H 7.122468 9.755560 9.738068 5.796400 7.478930 40 H 4.926278 7.377198 7.954351 3.623191 5.631118 41 H 6.561192 4.513805 2.589674 2.250743 3.782265 42 H 8.877060 4.504802 2.597535 5.993739 6.126436 43 H 7.373266 2.555470 4.509985 5.769251 5.445813 44 H 4.151665 2.316258 6.157921 3.361806 2.072339 45 H 3.496618 3.845485 6.772846 2.721915 2.044254 46 H 4.208796 4.651898 5.471658 2.629843 5.188887 47 H 3.463764 4.389286 6.573073 3.945370 5.962498 48 H 4.611299 3.468074 4.882078 3.364857 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450128 6.443614 0.000000 9 N 9.191997 11.285808 7.632634 0.000000 10 C 1.321785 1.358185 5.746825 9.971525 0.000000 11 C 2.203600 1.322266 5.675265 11.354418 2.087132 12 C 2.434560 3.603242 3.376422 10.049545 3.473545 13 C 3.298535 4.421954 2.970839 10.012511 4.295787 14 C 4.611646 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944875 3.172306 10.365022 6.792024 16 C 4.715931 6.436307 1.304995 8.894183 5.989417 17 C 6.035492 8.042893 2.306719 7.760582 7.351292 18 C 5.249690 7.376249 1.378657 6.862565 6.556947 19 C 8.258429 10.409541 6.486787 1.163181 9.122575 20 C 5.640064 7.879840 2.462897 5.393197 6.865537 21 C 6.551565 8.803849 3.732640 4.832384 7.731835 22 C 7.276977 9.528776 4.877845 3.510261 8.350373 23 C 7.204024 9.418913 5.089920 2.592233 8.186525 24 C 6.382768 8.558268 4.252103 3.510965 7.368876 25 C 5.549551 7.751164 2.871183 4.833633 6.668379 26 C 4.025742 4.383105 4.427476 11.346586 4.661256 27 C 4.400387 4.501917 5.182646 11.510872 4.789638 28 C 5.486606 5.080463 6.532145 12.823990 5.637988 29 C 6.179182 5.532207 7.208578 13.916886 6.309575 30 C 5.919125 5.431481 6.690828 13.791374 6.212101 31 C 4.911346 4.876141 5.366192 12.572856 5.437267 32 H 2.101011 2.151116 6.367355 9.677924 1.081925 33 H 3.232455 2.149209 6.169134 12.297779 3.147015 34 H 3.259036 5.052410 1.909168 8.164061 4.405581 35 H 5.086672 6.132218 3.322115 10.948006 6.144752 36 H 6.905422 8.931117 3.350740 7.717312 8.204691 37 H 6.918001 9.122042 4.073492 5.635883 8.121031 38 H 8.106603 10.337666 5.835988 3.492965 9.147526 39 H 6.643711 8.709195 4.891973 3.494596 7.511399 40 H 5.140512 7.238550 2.525344 5.647573 6.237546 41 H 4.191270 4.574258 4.924602 10.701393 4.596529 42 H 7.127218 6.259266 8.281617 14.917962 7.135533 43 H 6.715944 6.098106 7.452817 14.705653 6.979599 44 H 3.262333 3.955779 4.086571 10.979612 4.118017 45 H 2.523954 4.187081 2.766766 9.224337 3.751691 46 H 5.647108 6.983157 2.990326 9.638421 6.682050 47 H 6.642247 7.932051 3.470386 10.546050 7.752099 48 H 6.087271 6.954637 4.179376 11.327148 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900471 3.918925 2.564087 1.534452 0.000000 16 C 5.454138 2.969516 2.522640 1.504326 2.481265 17 C 7.214215 4.789514 4.817900 3.915590 4.672662 18 C 6.679913 4.387727 4.270431 3.670836 4.346815 19 C 10.391936 8.972302 8.928733 8.920190 9.263468 20 C 7.398480 5.368951 5.283191 4.933639 5.478398 21 C 8.385237 6.411789 6.528673 6.146393 6.769187 22 C 9.267066 7.491982 7.595338 7.344705 7.885268 23 C 9.273084 7.683517 7.629579 7.543539 7.934336 24 C 8.390490 6.839758 6.598450 6.599149 6.872929 25 C 7.412222 5.641186 5.343164 5.237151 5.562517 26 C 3.318751 2.518393 1.525001 2.537999 2.998040 27 C 3.750026 3.587764 2.534549 3.622800 3.664445 28 C 4.414698 4.729558 3.809677 4.770186 4.655598 29 C 4.715144 5.089838 4.354474 5.125940 5.093828 30 C 4.373483 4.400056 3.851707 4.424454 4.634587 31 C 3.677640 3.114001 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220393 6.637050 7.642811 33 H 1.081057 2.859019 3.599929 4.874423 5.924536 34 H 4.410038 2.664943 1.923682 2.471600 3.067168 35 H 4.907343 2.736546 2.168929 1.093389 2.154307 36 H 8.131556 5.747469 5.877197 4.951753 5.671779 37 H 8.624422 6.564682 6.820880 6.312932 7.046942 38 H 10.102325 8.352762 8.556908 8.275472 8.863715 39 H 8.643054 7.296978 6.939644 7.074881 7.214810 40 H 6.866497 5.155012 4.627433 4.613633 4.791169 41 H 4.043569 3.828278 2.726059 3.862698 3.817682 42 H 5.547872 6.138120 5.438361 6.176545 6.057202 43 H 5.015766 5.080937 4.701112 5.099686 5.347010 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089402 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882598 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206887 4.270345 1.429052 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486885 3.718496 1.402609 26 C 3.865302 6.247970 5.756491 10.291535 6.763583 27 C 4.872210 7.236516 6.551007 10.521237 7.366525 28 C 6.127007 8.529815 7.904014 11.855477 8.746312 29 C 6.579275 8.992526 8.553770 12.908697 9.547264 30 C 5.875334 8.224129 7.968029 12.731902 9.097778 31 C 4.534172 6.862467 6.616148 11.492466 7.770221 32 H 6.775217 7.952554 7.069769 8.922598 7.168509 33 H 5.731831 7.624301 7.225369 11.305272 8.091921 34 H 2.424963 4.174891 3.159768 7.100838 3.773439 35 H 2.119404 4.264480 4.333112 9.803024 5.702956 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829048 2.741554 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408585 40 H 3.784230 4.035143 2.687722 4.592601 2.152537 41 H 4.888305 7.131446 6.270169 9.754738 6.898847 42 H 7.643389 10.059170 9.630046 13.925767 10.617331 43 H 6.521596 8.786902 8.671808 13.628014 9.876388 44 H 3.380709 5.140479 5.009551 9.886037 6.131318 45 H 2.556095 3.926740 3.539923 8.133376 4.485723 46 H 2.767021 4.796521 4.187920 8.574005 5.084244 47 H 2.690502 4.482198 4.395346 9.435553 5.581935 48 H 3.436352 5.706919 5.403328 10.241735 6.526338 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077972 9.032044 7.923392 6.713098 27 C 8.699041 9.606436 9.360530 8.138315 7.054118 28 C 10.082301 10.989705 10.719053 9.474688 8.415075 29 C 10.847264 11.854344 11.709786 10.519754 9.378718 30 C 10.332477 11.439679 11.458108 10.362628 9.132406 31 C 8.979023 10.110194 10.190368 9.147524 7.885503 32 H 7.943626 8.395261 8.128073 7.365122 6.854939 33 H 9.105229 10.071976 10.136114 9.237157 8.178851 34 H 5.104343 5.999791 5.847221 4.730704 3.536786 35 H 6.804391 8.074368 8.403292 7.546326 6.171304 36 H 2.932221 4.252799 5.275671 5.288828 4.291812 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248786 9.041555 8.664544 7.390564 6.407685 42 H 11.924359 12.920350 12.746742 11.536016 10.416956 43 H 11.065013 12.224412 12.325617 11.275715 10.012784 44 H 7.095794 8.254535 8.567906 7.791607 6.555221 45 H 5.426041 6.526876 6.826059 6.107611 4.917601 46 H 6.441026 7.428546 7.307734 6.150722 4.920185 47 H 6.779450 7.936118 8.091521 7.126706 5.814418 48 H 7.832109 8.935125 8.935177 7.822334 6.540119 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629890 5.619049 6.440054 7.202225 7.211417 33 H 3.172094 3.703065 4.116899 4.106676 3.623234 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059572 4.106497 36 H 7.302218 8.312807 9.601027 10.033281 9.220301 37 H 8.340923 9.144495 10.515086 11.166593 10.527325 38 H 10.056272 10.630389 12.016009 12.851368 12.390593 39 H 8.145722 8.175658 9.457378 10.594652 10.579501 40 H 5.894214 6.118601 7.456586 8.468941 8.314562 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744966 3.995997 4.936603 4.994403 4.058951 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324189 3.653532 4.732296 5.436895 5.220208 47 H 4.007458 4.726538 5.637325 5.957369 5.402896 48 H 2.666446 3.192166 3.926551 4.232582 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474608 0.000000 33 H 3.117324 4.163051 0.000000 34 H 4.435089 5.036656 4.986988 0.000000 35 H 2.835090 7.123749 4.777167 3.475618 0.000000 36 H 7.860571 8.756938 8.545816 5.217594 5.207686 37 H 9.150193 8.398894 9.278525 5.632666 6.818053 38 H 11.044898 9.150088 10.910368 7.023262 8.942720 39 H 9.442003 7.419382 9.515405 5.019775 8.084185 40 H 7.127359 6.491154 7.595193 2.753117 5.630438 41 H 3.369629 5.282290 4.264286 3.172369 4.523660 42 H 3.390745 7.983853 4.873777 6.933489 6.066397 43 H 2.136478 7.999721 4.121409 6.557029 4.578820 44 H 2.812319 5.156041 2.675532 3.644546 2.557505 45 H 4.109066 4.601949 3.786088 2.558157 3.022576 46 H 4.247110 7.425424 6.268202 2.646998 3.063004 47 H 4.426437 8.600800 6.839905 3.875612 2.512434 48 H 3.062676 7.887862 5.748540 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312346 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302769 4.960081 4.306718 0.000000 40 H 4.763963 4.301181 4.959073 2.472386 0.000000 41 H 8.208479 8.804970 10.087232 7.326287 5.427405 42 H 11.096038 12.249655 13.922748 11.569326 9.486847 43 H 9.734046 11.176876 13.144222 11.544625 9.236370 44 H 6.031442 7.107659 9.061860 8.306709 6.113759 45 H 4.832169 5.528368 7.345173 6.678938 4.606672 46 H 5.807450 6.876701 8.453535 6.377375 4.041525 47 H 5.372306 6.965119 8.864937 7.545336 5.158000 48 H 6.703056 8.112083 9.924216 8.087372 5.702727 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994782 4.537602 0.000000 45 H 4.566658 7.201652 6.089242 1.771889 0.000000 46 H 3.494571 6.391088 6.054794 4.766831 4.410026 47 H 4.896183 6.870494 5.981923 4.905972 4.824391 48 H 3.557189 5.128730 4.539439 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843468592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 507. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2849 2421. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 507. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2211 1155. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000583 0.000000332 2 9 0.000000316 0.000001053 0.000000621 3 9 -0.000000341 0.000000405 -0.000000081 4 8 -0.000000058 -0.000000037 -0.000000162 5 7 0.000000510 -0.000000301 0.000000473 6 7 0.000000627 -0.000000442 0.000000206 7 7 0.000001181 -0.000000504 0.000000578 8 7 -0.000000111 0.000000042 -0.000000241 9 7 -0.000000457 -0.000001975 -0.000001126 10 6 0.000000859 -0.000000596 0.000000167 11 6 0.000000826 -0.000000123 0.000000558 12 6 0.000000502 0.000000227 0.000000335 13 6 -0.000000030 0.000000337 0.000000171 14 6 -0.000000182 0.000000566 0.000000126 15 6 -0.000000588 0.000000830 -0.000000039 16 6 -0.000000166 0.000000401 0.000000121 17 6 -0.000000152 0.000000230 0.000000025 18 6 -0.000000173 -0.000000054 -0.000000101 19 6 -0.000000322 -0.000001693 -0.000000882 20 6 -0.000000178 -0.000000513 -0.000000374 21 6 -0.000000108 -0.000000674 -0.000000291 22 6 -0.000000195 -0.000001058 -0.000000498 23 6 -0.000000281 -0.000001303 -0.000000710 24 6 -0.000000413 -0.000001089 -0.000000768 25 6 -0.000000399 -0.000000683 -0.000000595 26 6 0.000000005 0.000000529 0.000000232 27 6 -0.000000165 0.000000361 0.000000064 28 6 -0.000000243 0.000000621 0.000000068 29 6 -0.000000035 0.000000910 0.000000353 30 6 0.000000115 0.000001072 0.000000560 31 6 0.000000113 0.000000910 0.000000413 32 1 0.000000882 -0.000001055 0.000000176 33 1 0.000000800 0.000000249 0.000000597 34 1 -0.000000132 -0.000000161 -0.000000103 35 1 -0.000000013 0.000000876 0.000000351 36 1 -0.000000020 0.000000185 0.000000046 37 1 0.000000084 -0.000000543 -0.000000154 38 1 -0.000000044 -0.000001203 -0.000000501 39 1 -0.000000569 -0.000001259 -0.000000916 40 1 -0.000000463 -0.000000574 -0.000000556 41 1 -0.000000269 0.000000089 -0.000000122 42 1 -0.000000087 0.000001071 0.000000385 43 1 0.000000227 0.000001360 0.000000702 44 1 0.000000589 0.000000441 0.000000602 45 1 0.000000480 0.000000033 0.000000318 46 1 -0.000000689 0.000000520 -0.000000256 47 1 -0.000000689 0.000000978 -0.000000079 48 1 -0.000000595 0.000000958 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001975 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000039 Search for a local minimum. Step number 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= -4.77D-11 DEPred=-1.20D-11 R= 3.98D+00 Trust test= 3.98D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00195 0.00255 0.00307 0.00398 0.00490 Eigenvalues --- 0.00797 0.00941 0.01221 0.01420 0.01625 Eigenvalues --- 0.01797 0.01916 0.02042 0.02068 0.02076 Eigenvalues --- 0.02129 0.02140 0.02165 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02227 0.02230 Eigenvalues --- 0.02237 0.02253 0.02266 0.02300 0.02399 Eigenvalues --- 0.02480 0.02488 0.03096 0.04610 0.04632 Eigenvalues --- 0.04867 0.05098 0.05448 0.05540 0.05579 Eigenvalues --- 0.05772 0.06006 0.06461 0.06714 0.07093 Eigenvalues --- 0.07404 0.08532 0.08564 0.09825 0.12587 Eigenvalues --- 0.14984 0.15512 0.15811 0.15871 0.15952 Eigenvalues --- 0.15996 0.16000 0.16001 0.16003 0.16015 Eigenvalues --- 0.16022 0.16111 0.16174 0.16883 0.18469 Eigenvalues --- 0.18875 0.19283 0.20660 0.21994 0.22071 Eigenvalues --- 0.22318 0.22920 0.22973 0.23362 0.23807 Eigenvalues --- 0.24010 0.24614 0.24733 0.24830 0.24970 Eigenvalues --- 0.25080 0.25112 0.25810 0.26023 0.26713 Eigenvalues --- 0.27337 0.29112 0.29359 0.29470 0.31068 Eigenvalues --- 0.32354 0.33518 0.34418 0.34485 0.34524 Eigenvalues --- 0.34585 0.34697 0.34814 0.35225 0.35339 Eigenvalues --- 0.35414 0.35448 0.35469 0.35491 0.35559 Eigenvalues --- 0.35694 0.35966 0.36007 0.36378 0.36826 Eigenvalues --- 0.39649 0.40330 0.40930 0.41811 0.42336 Eigenvalues --- 0.42861 0.44040 0.45364 0.45669 0.46547 Eigenvalues --- 0.46700 0.46819 0.47425 0.47594 0.47695 Eigenvalues --- 0.47994 0.48445 0.49231 0.50923 0.51562 Eigenvalues --- 0.52224 0.53698 0.54218 0.56073 0.59210 Eigenvalues --- 0.63299 0.67532 1.25950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.71231913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94858070D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 -0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 -0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A79 2.11917 -0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 -0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 -0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 -0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00000 -0.00000 3.11677 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 -0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11410 0.00000 0.00000 0.00000 0.00000 -3.11409 D13 0.03885 0.00000 0.00000 0.00000 0.00000 0.03886 D14 -1.55658 -0.00000 0.00000 -0.00001 -0.00001 -1.55659 D15 2.58039 -0.00000 0.00000 -0.00001 -0.00001 2.58038 D16 0.54178 -0.00000 0.00000 -0.00001 -0.00001 0.54177 D17 1.55218 -0.00000 0.00000 -0.00002 -0.00002 1.55216 D18 -0.59404 -0.00000 0.00000 -0.00002 -0.00002 -0.59406 D19 -2.63264 -0.00000 0.00000 -0.00002 -0.00002 -2.63266 D20 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D27 -3.12397 0.00000 0.00000 0.00000 0.00000 -3.12397 D28 0.01389 0.00000 0.00000 -0.00000 -0.00000 0.01389 D29 3.14153 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0.00000 0.00000 0.00000 0.00086 D121 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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=-1.069923D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979008 6.698545 2 9 0 -1.994853 10.816561 2.790160 3 9 0 2.389848 9.347506 -0.042771 4 8 0 1.083859 8.428608 4.478996 5 7 0 1.111223 11.213432 5.091374 6 7 0 2.123738 10.940272 5.942253 7 7 0 2.684232 12.647488 4.567204 8 7 0 -0.489079 7.380168 6.492153 9 7 0 3.766023 4.200588 11.973164 10 6 0 3.039608 11.825009 5.587940 11 6 0 1.462988 12.228896 4.281317 12 6 0 -0.109881 10.438926 5.113592 13 6 0 -0.053389 9.196322 4.181821 14 6 0 -1.352375 8.343996 4.379156 15 6 0 -1.368982 7.118757 3.455545 16 6 0 -1.474971 7.895324 5.809772 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863879 7.030632 7.772014 19 6 0 2.981161 4.682674 11.262831 20 6 0 0.123824 6.434242 8.682001 21 6 0 -0.110441 6.363671 10.063706 22 6 0 0.820122 5.787956 10.913041 23 6 0 2.016452 5.274531 10.390344 24 6 0 2.266087 5.346447 9.012746 25 6 0 1.325734 5.921564 8.172211 26 6 0 0.070942 9.646302 2.730033 27 6 0 1.187489 9.285897 1.973623 28 6 0 1.301708 9.710964 0.658684 29 6 0 0.337324 10.494430 0.043742 30 6 0 -0.781230 10.861123 0.785598 31 6 0 -0.893298 10.436211 2.099748 32 1 0 3.996165 11.881733 6.090277 33 1 0 0.807173 12.628759 3.520593 34 1 0 0.900366 7.982364 5.329519 35 1 0 -2.211016 8.978554 4.143422 36 1 0 -2.733789 7.069896 8.960446 37 1 0 -1.020545 6.777213 10.485570 38 1 0 0.630985 5.740812 11.980027 39 1 0 3.191157 4.949479 8.608510 40 1 0 1.514324 5.970451 7.105668 41 1 0 1.960580 8.673581 2.420554 42 1 0 0.460204 10.807768 -0.986857 43 1 0 -1.568151 11.472149 0.357352 44 1 0 -0.941383 11.088191 4.835024 45 1 0 -0.252766 10.114985 6.145850 46 1 0 -0.488809 6.497084 3.635189 47 1 0 -2.263942 6.518206 3.637247 48 1 0 -1.370874 7.426658 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926378 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795452 0.000000 5 N 5.446430 3.885975 5.610348 2.851490 0.000000 6 N 5.936387 5.187849 6.199050 3.087219 1.350480 7 N 7.632562 5.329542 5.677007 4.513083 2.192174 8 N 2.556075 5.270759 7.407015 2.761550 4.383727 9 N 9.349360 12.699857 13.144098 9.012920 10.177769 10 C 7.217038 5.847250 6.185880 4.073113 2.083092 11 C 6.596623 4.021804 5.278182 3.824265 1.345771 12 C 4.088696 3.015636 5.833345 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879175 2.439746 3.848407 15 C 3.715605 3.808964 5.597709 2.963037 5.059023 16 C 1.737351 4.233433 7.162256 2.933081 4.267826 17 C 1.714705 6.345605 9.526642 4.978048 5.926465 18 C 2.543279 6.358556 8.776418 4.073327 5.346277 19 C 8.189046 11.583239 12.244466 7.978232 9.177926 20 C 3.982950 7.642467 9.473310 4.750201 6.058730 21 C 4.699424 8.734054 10.830309 6.072833 7.052427 22 C 6.073968 9.959525 11.626016 6.959852 7.963186 23 C 6.764816 10.225823 11.206179 6.764759 8.010560 24 C 6.297196 9.316563 9.900817 5.608233 7.150691 25 C 4.981853 7.997110 8.964114 4.470303 6.127107 26 C 5.267686 2.375001 3.626988 2.359587 3.018942 27 C 6.424919 3.624495 2.348469 2.650015 3.666276 28 C 7.595266 4.078340 1.344689 4.035676 4.684275 29 C 7.843592 3.617407 2.352822 4.949385 5.156983 30 C 6.931108 2.343744 3.610120 4.799674 4.716483 31 C 5.610750 1.354533 4.068748 3.687877 3.684020 32 H 8.004065 6.922259 6.827652 4.796022 3.125272 33 H 6.778797 3.415983 5.095983 4.316984 2.136106 34 H 4.101051 4.781559 5.739658 0.977851 3.246686 35 H 2.845503 2.292665 6.231234 3.357268 4.114677 36 H 2.448742 7.256442 10.606464 6.041848 6.850016 37 H 4.423624 8.745567 11.361476 6.575298 7.302179 38 H 6.770360 10.821825 12.674759 7.980903 8.811001 39 H 7.122470 9.755540 9.738039 5.796372 7.478868 40 H 4.926282 7.377176 7.954321 3.623154 5.631050 41 H 6.561190 4.513804 2.589675 2.250741 3.782265 42 H 8.877063 4.504802 2.597535 5.993738 6.126441 43 H 7.373273 2.555470 4.509985 5.769250 5.445819 44 H 4.151686 2.316258 6.157919 3.361806 2.072340 45 H 3.496629 3.845482 6.772847 2.721917 2.044253 46 H 4.208788 4.651895 5.471651 2.629844 5.188884 47 H 3.463752 4.389285 6.573069 3.945371 5.962497 48 H 4.611292 3.468070 4.882075 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191971 11.285771 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971487 0.000000 11 C 2.203600 1.322266 5.675256 11.354392 2.087132 12 C 2.434560 3.603242 3.376422 10.049539 3.473545 13 C 3.298539 4.421949 2.970837 10.012507 4.295788 14 C 4.611646 5.903356 2.477700 10.051606 5.733073 15 C 5.743412 6.944868 3.172310 10.365029 6.792023 16 C 4.715926 6.436304 1.304995 8.894184 5.989412 17 C 6.035491 8.042900 2.306719 7.760583 7.351293 18 C 5.249682 7.376244 1.378657 6.862566 6.556938 19 C 8.258405 10.409507 6.486787 1.163181 9.122540 20 C 5.640051 7.879827 2.462897 5.393198 6.865520 21 C 6.551580 8.803868 3.732643 4.832384 7.731849 22 C 7.276985 9.528785 4.877848 3.510261 8.350379 23 C 7.204002 9.418885 5.089921 2.592233 8.186494 24 C 6.382716 8.558206 4.252100 3.510965 7.368812 25 C 5.549500 7.751106 2.871179 4.833634 6.668319 26 C 4.025753 4.383104 4.427475 11.346581 4.661263 27 C 4.400402 4.501910 5.182643 11.510866 4.789647 28 C 5.486623 5.080460 6.532143 12.823983 5.638000 29 C 6.179198 5.532210 7.208576 13.916880 6.309589 30 C 5.919138 5.431489 6.690827 13.791370 6.212115 31 C 4.911357 4.876147 5.366191 12.572852 5.437278 32 H 2.101011 2.151116 6.367339 9.677877 1.081925 33 H 3.232455 2.149209 6.169128 12.297756 3.147015 34 H 3.259033 5.052394 1.909166 8.164058 4.405571 35 H 5.086671 6.132220 3.322114 10.948006 6.144753 36 H 6.905423 8.931129 3.350740 7.717316 8.204694 37 H 6.918041 9.122091 4.073498 5.635882 8.121075 38 H 8.106627 10.337695 5.835992 3.492965 9.147551 39 H 6.643637 8.709102 4.891969 3.494597 7.511306 40 H 5.140432 7.238461 2.525338 5.647573 6.237455 41 H 4.191285 4.574245 4.924598 10.701386 4.596535 42 H 7.127234 6.259271 8.281616 14.917956 7.135549 43 H 6.715955 6.098118 7.452817 14.705649 6.979614 44 H 3.262331 3.955783 4.086574 10.979608 4.118018 45 H 2.523949 4.187082 2.766766 9.224334 3.751689 46 H 5.647111 6.983145 2.990331 9.638429 6.682047 47 H 6.642247 7.932046 3.470389 10.546058 7.752097 48 H 6.087277 6.954632 4.179379 11.327154 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969520 2.522641 1.504327 2.481264 17 C 7.214227 4.789525 4.817904 3.915590 4.672657 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391913 8.972297 8.928729 8.920190 9.263474 20 C 7.398472 5.368953 5.283191 4.933639 5.478400 21 C 8.385259 6.411812 6.528686 6.146397 6.769185 22 C 9.267079 7.491999 7.595347 7.344708 7.885268 23 C 9.273065 7.683514 7.629577 7.543540 7.934341 24 C 8.390441 6.839736 6.598435 6.599146 6.872940 25 C 7.412175 5.641162 5.343148 5.237147 5.562527 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750013 3.587764 2.534549 3.622799 3.664441 28 C 4.414687 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093824 30 C 4.373485 4.400056 3.851707 4.424454 4.634584 31 C 3.677642 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642811 33 H 1.081057 2.859020 3.599918 4.874420 5.924525 34 H 4.410023 2.664943 1.923682 2.471601 3.067171 35 H 4.907346 2.736546 2.168929 1.093389 2.154307 36 H 8.131572 5.747481 5.877201 4.951752 5.671773 37 H 8.624473 6.564724 6.820903 6.312940 7.046936 38 H 10.102356 8.352790 8.556923 8.275477 8.863712 39 H 8.642979 7.296941 6.939620 7.074876 7.214824 40 H 6.866421 5.154967 4.627402 4.613627 4.791186 41 H 4.043551 3.828278 2.726058 3.862696 3.817679 42 H 5.547868 6.138120 5.438361 6.176545 6.057199 43 H 5.015772 5.080937 4.701113 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732536 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502870 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291531 6.763582 27 C 4.872209 7.236516 6.551005 10.521231 7.366522 28 C 6.127006 8.529815 7.904013 11.855471 8.746309 29 C 6.579275 8.992528 8.553770 12.908692 9.547262 30 C 5.875335 8.224133 7.968030 12.731898 9.097778 31 C 4.534173 6.862471 6.616150 11.492463 7.770221 32 H 6.775210 7.952550 7.069756 8.922555 7.168487 33 H 5.731834 7.624319 7.225373 11.305252 8.091917 34 H 2.424963 4.174892 3.159769 7.100834 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675948 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888302 7.131444 6.270166 9.754731 6.898843 42 H 7.643389 10.059172 9.630045 13.925762 10.617329 43 H 6.521598 8.786907 8.671810 13.628011 9.876389 44 H 3.380718 5.140497 5.009561 9.886036 6.131324 45 H 2.556097 3.926752 3.539929 8.133374 4.485727 46 H 2.767020 4.796516 4.187920 8.574013 5.084248 47 H 2.690501 4.482190 4.395345 9.435561 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077980 9.032041 7.923377 6.713083 27 C 8.699050 9.606443 9.360525 8.138298 7.054101 28 C 10.082310 10.989711 10.719048 9.474671 8.415059 29 C 10.847273 11.854352 11.709782 10.519739 9.378703 30 C 10.332489 11.439688 11.458106 10.362614 9.132393 31 C 8.979035 10.110204 10.190366 9.147511 7.885490 32 H 7.943636 8.395262 8.128035 7.365050 6.854872 33 H 9.105254 10.071993 10.136099 9.237112 8.178809 34 H 5.104353 5.999799 5.847218 4.730689 3.536769 35 H 6.804395 8.074371 8.403292 7.546323 6.171299 36 H 2.932216 4.252797 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248793 9.041561 8.664538 7.390545 6.407666 42 H 11.924369 12.920357 12.746738 11.536000 10.416941 43 H 11.065025 12.224421 12.325615 11.275703 10.012772 44 H 7.095821 8.254555 8.567906 7.791589 6.555202 45 H 5.426067 6.526896 6.826058 6.107591 4.917579 46 H 6.441024 7.428546 7.307741 6.150735 4.920199 47 H 6.779441 7.936113 8.091528 7.126723 5.814435 48 H 7.832108 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629900 5.619063 6.440073 7.202244 7.211433 33 H 3.172076 3.703037 4.116870 4.106655 3.623225 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312808 9.601027 10.033283 9.220305 37 H 8.340945 9.144514 10.515105 11.166614 10.527347 38 H 10.056286 10.630402 12.016022 12.851382 12.390609 39 H 8.145697 8.175631 9.457351 10.594626 10.579478 40 H 5.894185 6.118569 7.456557 8.468915 8.314538 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437674 46 H 3.324185 3.653526 4.732289 5.436889 5.220203 47 H 4.007456 4.726535 5.637322 5.957367 5.402894 48 H 2.666444 3.192164 3.926548 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474620 0.000000 33 H 3.117317 4.163051 0.000000 34 H 4.435089 5.036646 4.986971 0.000000 35 H 2.835092 7.123749 4.777172 3.475618 0.000000 36 H 7.860576 8.756936 8.545839 5.217596 5.207685 37 H 9.150216 8.398934 9.278579 5.632685 6.818062 38 H 11.044914 9.150109 10.910402 7.023274 8.942725 39 H 9.441980 7.419277 9.515336 5.019751 8.084178 40 H 7.127334 6.491056 7.595123 2.753079 5.630431 41 H 3.369629 5.282302 4.264255 3.172367 4.523660 42 H 3.390745 7.983874 4.873757 6.933488 6.066399 43 H 2.136478 7.999738 4.121408 6.557029 4.578822 44 H 2.812317 5.156041 2.675542 3.644548 2.557509 45 H 4.109065 4.601945 3.786093 2.558159 3.022572 46 H 4.247106 7.425422 6.268185 2.647002 3.063004 47 H 4.426436 8.600798 6.839898 3.875615 2.512435 48 H 3.062672 7.887866 5.748526 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312331 0.000000 38 H 4.712328 2.456640 0.000000 39 H 6.302779 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208477 8.804987 10.087244 7.326258 5.427371 42 H 11.096040 12.249676 13.922762 11.569301 9.486821 43 H 9.734052 11.176900 13.144238 11.544603 9.236347 44 H 6.031461 7.107704 9.061891 8.306677 6.113722 45 H 4.832183 5.528414 7.345204 6.678903 4.606628 46 H 5.807444 6.876695 8.453532 6.377394 4.041548 47 H 5.372296 6.965102 8.864927 7.545361 5.158030 48 H 6.703050 8.112080 9.924215 8.087384 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994780 4.537600 0.000000 45 H 4.566660 7.201652 6.089240 1.771889 0.000000 46 H 3.494565 6.391082 6.054789 4.766833 4.410028 47 H 4.896179 6.870491 5.981922 4.905976 4.824390 48 H 3.557188 5.128726 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293910 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846629139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2797 368. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000057 0.000000646 0.000000227 2 9 0.000000308 0.000001040 0.000000638 3 9 -0.000000366 0.000000434 -0.000000081 4 8 -0.000000124 -0.000000026 -0.000000165 5 7 0.000000665 0.000000028 0.000000248 6 7 0.000000822 -0.000000663 0.000000378 7 7 0.000000747 -0.000000480 0.000000384 8 7 -0.000000267 0.000000040 -0.000000047 9 7 -0.000000484 -0.000001963 -0.000001148 10 6 0.000000813 -0.000000760 0.000000301 11 6 0.000000882 0.000000025 0.000000513 12 6 0.000000422 0.000000038 0.000000363 13 6 0.000000110 0.000000389 0.000000135 14 6 -0.000000141 0.000000579 0.000000174 15 6 -0.000000557 0.000000756 -0.000000066 16 6 -0.000000072 0.000000414 0.000000015 17 6 0.000000029 0.000000223 -0.000000005 18 6 -0.000000113 -0.000000190 0.000000004 19 6 -0.000000090 -0.000001847 -0.000000675 20 6 -0.000000206 -0.000000478 -0.000000303 21 6 -0.000000079 -0.000000646 -0.000000491 22 6 -0.000000227 -0.000000986 -0.000000495 23 6 -0.000000476 -0.000001191 -0.000000810 24 6 -0.000000471 -0.000001086 -0.000000955 25 6 -0.000000444 -0.000000705 -0.000000502 26 6 0.000000024 0.000000530 0.000000210 27 6 -0.000000136 0.000000385 -0.000000000 28 6 -0.000000212 0.000000550 0.000000173 29 6 -0.000000041 0.000000939 0.000000309 30 6 0.000000124 0.000001090 0.000000476 31 6 0.000000104 0.000000907 0.000000491 32 1 0.000000934 -0.000001040 0.000000205 33 1 0.000000875 0.000000189 0.000000710 34 1 -0.000000210 -0.000000120 -0.000000069 35 1 -0.000000020 0.000000905 0.000000330 36 1 0.000000022 0.000000175 0.000000086 37 1 0.000000096 -0.000000491 -0.000000150 38 1 0.000000001 -0.000001190 -0.000000469 39 1 -0.000000565 -0.000001315 -0.000000886 40 1 -0.000000492 -0.000000616 -0.000000552 41 1 -0.000000294 0.000000128 -0.000000155 42 1 -0.000000086 0.000001072 0.000000381 43 1 0.000000211 0.000001363 0.000000704 44 1 0.000000592 0.000000437 0.000000532 45 1 0.000000472 0.000000049 0.000000385 46 1 -0.000000714 0.000000532 -0.000000267 47 1 -0.000000711 0.000000968 -0.000000077 48 1 -0.000000598 0.000000962 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000055 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 59 DE= 1.59D-11 DEPred=-1.07D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00193 0.00270 0.00301 0.00396 0.00449 Eigenvalues --- 0.00804 0.00948 0.01247 0.01413 0.01626 Eigenvalues --- 0.01797 0.01917 0.02043 0.02068 0.02078 Eigenvalues --- 0.02128 0.02141 0.02165 0.02175 0.02186 Eigenvalues --- 0.02191 0.02202 0.02209 0.02227 0.02230 Eigenvalues --- 0.02238 0.02254 0.02266 0.02300 0.02402 Eigenvalues --- 0.02480 0.02489 0.03101 0.04621 0.04631 Eigenvalues --- 0.04908 0.05098 0.05437 0.05539 0.05581 Eigenvalues --- 0.05729 0.06023 0.06515 0.06715 0.07086 Eigenvalues --- 0.07401 0.08537 0.08568 0.09845 0.12585 Eigenvalues --- 0.14974 0.15516 0.15832 0.15881 0.15953 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16022 0.16116 0.16171 0.16875 0.18527 Eigenvalues --- 0.18940 0.19272 0.20702 0.22013 0.22110 Eigenvalues --- 0.22385 0.22948 0.22997 0.23347 0.23802 Eigenvalues --- 0.24007 0.24620 0.24737 0.24828 0.24968 Eigenvalues --- 0.25080 0.25109 0.25805 0.26039 0.26685 Eigenvalues --- 0.27348 0.29112 0.29335 0.29465 0.31064 Eigenvalues --- 0.32372 0.33507 0.34437 0.34489 0.34527 Eigenvalues --- 0.34613 0.34694 0.34815 0.35243 0.35341 Eigenvalues --- 0.35415 0.35449 0.35470 0.35491 0.35562 Eigenvalues --- 0.35695 0.35966 0.35996 0.36385 0.36840 Eigenvalues --- 0.39658 0.40354 0.41047 0.41845 0.42336 Eigenvalues --- 0.42880 0.44070 0.45368 0.45701 0.46541 Eigenvalues --- 0.46733 0.46821 0.47427 0.47589 0.47698 Eigenvalues --- 0.47992 0.48436 0.49235 0.50912 0.51587 Eigenvalues --- 0.52315 0.53718 0.54217 0.56061 0.59221 Eigenvalues --- 0.63269 0.67571 1.26013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-5.41281183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93134503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 -0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84277 0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89620 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 -0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.175346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965421 7.979020 6.698546 2 9 0 -1.994854 10.816550 2.790158 3 9 0 2.389863 9.347525 -0.042764 4 8 0 1.083866 8.428609 4.478998 5 7 0 1.111211 11.213440 5.091373 6 7 0 2.123738 10.940281 5.942236 7 7 0 2.684192 12.647529 4.567210 8 7 0 -0.489076 7.380157 6.492149 9 7 0 3.766008 4.200557 11.973163 10 6 0 3.039591 11.825038 5.587928 11 6 0 1.462951 12.228924 4.281329 12 6 0 -0.109885 10.438921 5.113593 13 6 0 -0.053384 9.196319 4.181821 14 6 0 -1.352367 8.343986 4.379152 15 6 0 -1.368965 7.118746 3.455543 16 6 0 -1.474965 7.895318 5.809768 17 6 0 -2.183583 7.277636 8.053907 18 6 0 -0.863874 7.030633 7.772014 19 6 0 2.981150 4.682650 11.262830 20 6 0 0.123826 6.434239 8.682000 21 6 0 -0.110414 6.363724 10.063713 22 6 0 0.820144 5.788002 10.913048 23 6 0 2.016445 5.274514 10.390343 24 6 0 2.266055 5.346375 9.012738 25 6 0 1.325706 5.921499 8.172203 26 6 0 0.070948 9.646302 2.730034 27 6 0 1.187499 9.285905 1.973626 28 6 0 1.301720 9.710975 0.658688 29 6 0 0.337332 10.494435 0.043745 30 6 0 -0.781226 10.861121 0.785599 31 6 0 -0.893294 10.436206 2.099748 32 1 0 3.996154 11.881767 6.090255 33 1 0 0.807121 12.628790 3.520620 34 1 0 0.900372 7.982361 5.329519 35 1 0 -2.211010 8.978540 4.143413 36 1 0 -2.733779 7.069917 8.960452 37 1 0 -1.020493 6.777317 10.485580 38 1 0 0.631029 5.740902 11.980040 39 1 0 3.191102 4.949358 8.608497 40 1 0 1.514276 5.970345 7.105654 41 1 0 1.960594 8.673593 2.420558 42 1 0 0.460212 10.807776 -0.986853 43 1 0 -1.568150 11.472143 0.357352 44 1 0 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6.345595 9.526644 4.978045 5.926452 18 C 2.543279 6.358551 8.776421 4.073326 5.346277 19 C 8.189045 11.583243 12.244474 7.978238 9.177951 20 C 3.982949 7.642464 9.473314 4.750202 6.058738 21 C 4.699425 8.734035 10.830297 6.072816 7.052396 22 C 6.073969 9.959510 11.626007 6.959839 7.963166 23 C 6.764814 10.225825 11.206186 6.764763 8.010580 24 C 6.297194 9.316580 9.900841 5.608256 7.150750 25 C 4.981850 7.997127 8.964138 4.470330 6.127166 26 C 5.267680 2.375001 3.626988 2.359587 3.018938 27 C 6.424917 3.624495 2.348469 2.650016 3.666273 28 C 7.595264 4.078340 1.344689 4.035677 4.684270 29 C 7.843587 3.617407 2.352822 4.949386 5.156976 30 C 6.931101 2.343744 3.610120 4.799675 4.716475 31 C 5.610741 1.354533 4.068747 3.687877 3.684013 32 H 8.004059 6.922246 6.827626 4.796026 3.125272 33 H 6.778764 3.415970 5.096025 4.317012 2.136106 34 H 4.101049 4.781559 5.739659 0.977851 3.246696 35 H 2.845501 2.292663 6.231233 3.357268 4.114676 36 H 2.448743 7.256431 10.606465 6.041844 6.850000 37 H 4.423626 8.745530 11.361450 6.575266 7.302111 38 H 6.770362 10.821801 12.674741 7.980881 8.810958 39 H 7.122467 9.755569 9.738079 5.796412 7.478959 40 H 4.926276 7.377208 7.954363 3.623209 5.631149 41 H 6.561191 4.513805 2.589674 2.250743 3.782265 42 H 8.877059 4.504802 2.597535 5.993739 6.126434 43 H 7.373263 2.555470 4.509985 5.769251 5.445811 44 H 4.151655 2.316258 6.157922 3.361806 2.072339 45 H 3.496611 3.845486 6.772845 2.721914 2.044254 46 H 4.208799 4.651899 5.471661 2.629843 5.188888 47 H 3.463770 4.389286 6.573074 3.945369 5.962498 48 H 4.611303 3.468076 4.882078 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450133 6.443619 0.000000 9 N 9.192008 11.285823 7.632635 0.000000 10 C 1.321785 1.358185 5.746831 9.971540 0.000000 11 C 2.203600 1.322266 5.675269 11.354429 2.087132 12 C 2.434560 3.603242 3.376424 10.049549 3.473545 13 C 3.298534 4.421956 2.970839 10.012512 4.295788 14 C 4.611647 5.903360 2.477700 10.051606 5.733076 15 C 5.743408 6.944878 3.172304 10.365019 6.792025 16 C 4.715932 6.436308 1.304995 8.894183 5.989418 17 C 6.035490 8.042888 2.306719 7.760581 7.351290 18 C 5.249692 7.376250 1.378657 6.862565 6.556950 19 C 8.258440 10.409554 6.486787 1.163181 9.122589 20 C 5.640069 7.879845 2.462897 5.393197 6.865543 21 C 6.551556 8.803839 3.732638 4.832384 7.731826 22 C 7.276971 9.528770 4.877844 3.510262 8.350368 23 C 7.204033 9.418924 5.089920 2.592233 8.186537 24 C 6.382791 8.558295 4.252104 3.510965 7.368904 25 C 5.549574 7.751189 2.871184 4.833634 6.668406 26 C 4.025738 4.383107 4.427477 11.346588 4.661254 27 C 4.400382 4.501920 5.182647 11.510874 4.789636 28 C 5.486600 5.080465 6.532145 12.823992 5.637984 29 C 6.179177 5.532206 7.208578 13.916888 6.309570 30 C 5.919121 5.431479 6.690828 13.791376 6.212097 31 C 4.911343 4.876139 5.366192 12.572858 5.437264 32 H 2.101011 2.151116 6.367362 9.677942 1.081925 33 H 3.232455 2.149209 6.169137 12.297789 3.147015 34 H 3.259039 5.052417 1.909168 8.164063 4.405587 35 H 5.086672 6.132218 3.322115 10.948007 6.144753 36 H 6.905419 8.931111 3.350740 7.717311 8.204687 37 H 6.917979 9.122017 4.073489 5.635884 8.121007 38 H 8.106590 10.337651 5.835987 3.492965 9.147512 39 H 6.643746 8.709236 4.891975 3.494596 7.511442 40 H 5.140550 7.238591 2.525347 5.647574 6.237588 41 H 4.191266 4.574263 4.924603 10.701395 4.596529 42 H 7.127212 6.259265 8.281618 14.917964 7.135528 43 H 6.715940 6.098102 7.452817 14.705655 6.979595 44 H 3.262333 3.955778 4.086571 10.979614 4.118017 45 H 2.523955 4.187080 2.766768 9.224340 3.751691 46 H 5.647108 6.983162 2.990323 9.638416 6.682053 47 H 6.642247 7.932053 3.470384 10.546046 7.752100 48 H 6.087269 6.954639 4.179373 11.327144 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392030 1.554173 0.000000 14 C 4.798784 2.543996 1.566131 0.000000 15 C 5.900474 3.918925 2.564087 1.534452 0.000000 16 C 5.454138 2.969515 2.522640 1.504326 2.481265 17 C 7.214209 4.789508 4.817898 3.915590 4.672665 18 C 6.679912 4.387724 4.270430 3.670836 4.346815 19 C 10.391946 8.972306 8.928734 8.920190 9.263465 20 C 7.398483 5.368951 5.283191 4.933638 5.478396 21 C 8.385226 6.411779 6.528667 6.146391 6.769188 22 C 9.267059 7.491974 7.595334 7.344703 7.885268 23 C 9.273092 7.683519 7.629580 7.543539 7.934333 24 C 8.390512 6.839770 6.598456 6.599150 6.872924 25 C 7.412243 5.641198 5.343171 5.237152 5.562511 26 C 3.318754 2.518393 1.525001 2.538000 2.998041 27 C 3.750030 3.587763 2.534549 3.622800 3.664446 28 C 4.414702 4.729558 3.809677 4.770187 4.655599 29 C 4.715145 5.089838 4.354474 5.125941 5.093829 30 C 4.373482 4.400056 3.851707 4.424454 4.634589 31 C 3.677639 3.114001 2.564722 3.127909 3.615243 32 H 3.132067 4.460407 5.220393 6.637051 7.642812 33 H 1.081057 2.859019 3.599932 4.874424 5.924539 34 H 4.410044 2.664944 1.923682 2.471599 3.067165 35 H 4.907343 2.736547 2.168930 1.093389 2.154307 36 H 8.131549 5.747462 5.877194 4.951753 5.671783 37 H 8.624398 6.564662 6.820869 6.312928 7.046944 38 H 10.102310 8.352749 8.556900 8.275470 8.863716 39 H 8.643087 7.296997 6.939655 7.074883 7.214802 40 H 6.866532 5.155034 4.627447 4.613635 4.791159 41 H 4.043575 3.828278 2.726059 3.862698 3.817683 42 H 5.547873 6.138120 5.438361 6.176545 6.057204 43 H 5.015764 5.080937 4.701112 5.099686 5.347012 44 H 2.718228 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732538 4.178644 46 H 6.089406 4.226983 2.788242 2.170327 1.092454 47 H 6.849592 4.710797 3.515027 2.171380 1.092991 48 H 5.882600 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433070 0.000000 18 C 2.229690 1.371898 0.000000 19 C 7.740419 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722692 3.028628 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327735 5.206887 4.270345 1.429053 2.800965 24 C 5.545391 4.944533 3.764649 2.452510 2.425280 25 C 4.161829 3.764069 2.486884 3.718497 1.402609 26 C 3.865302 6.247969 5.756490 10.291537 6.763583 27 C 4.872211 7.236515 6.551006 10.521238 7.366525 28 C 6.127007 8.529814 7.904014 11.855478 8.746312 29 C 6.579275 8.992525 8.553769 12.908699 9.547264 30 C 5.875334 8.224128 7.968028 12.731903 9.097778 31 C 4.534171 6.862465 6.616147 11.492467 7.770221 32 H 6.775219 7.952553 7.069773 8.922615 7.168517 33 H 5.731830 7.624293 7.225368 11.305280 8.091922 34 H 2.424963 4.174890 3.159768 7.100839 3.773439 35 H 2.119404 4.264480 4.333112 9.803025 5.702956 36 H 3.491805 1.080595 2.215958 6.607602 2.940668 37 H 4.829046 2.741557 2.729861 4.583110 2.163346 38 H 6.866511 5.069331 4.648185 2.675324 3.408084 39 H 6.187385 5.883510 4.634031 2.675948 3.408586 40 H 3.784231 4.035140 2.687721 4.592602 2.152537 41 H 4.888305 7.131446 6.270169 9.754740 6.898847 42 H 7.643389 10.059169 9.630045 13.925769 10.617331 43 H 6.521596 8.786900 8.671807 13.628016 9.876388 44 H 3.380706 5.140471 5.009547 9.886040 6.131316 45 H 2.556094 3.926734 3.539920 8.133378 4.485722 46 H 2.767020 4.796523 4.187919 8.574000 5.084242 47 H 2.690503 4.482203 4.395347 9.435550 5.581934 48 H 3.436352 5.706921 5.403328 10.241731 6.526337 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790547 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036856 9.077968 9.032044 7.923398 6.713105 27 C 8.699036 9.606432 9.360531 8.138322 7.054125 28 C 10.082296 10.989701 10.719054 9.474694 8.415082 29 C 10.847258 11.854340 11.709787 10.519760 9.378724 30 C 10.332472 11.439675 11.458109 10.362634 9.132412 31 C 8.979017 10.110190 10.190369 9.147530 7.885509 32 H 7.943618 8.395257 8.128087 7.365154 6.854968 33 H 9.105218 10.071968 10.136120 9.237176 8.178869 34 H 5.104338 5.999787 5.847222 4.730710 3.536794 35 H 6.804390 8.074366 8.403292 7.546328 6.171305 36 H 2.932224 4.252800 5.275670 5.288825 4.291809 37 H 1.085023 2.132937 3.389761 3.875340 3.404231 38 H 2.147081 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248781 9.041551 8.664545 7.390570 6.407692 42 H 11.924354 12.920346 12.746743 11.536022 10.416961 43 H 11.065007 12.224407 12.325617 11.275721 10.012789 44 H 7.095783 8.254526 8.567907 7.791617 6.555230 45 H 5.426029 6.526867 6.826060 6.107622 4.917613 46 H 6.441026 7.428544 7.307730 6.150714 4.920177 47 H 6.779454 7.936121 8.091518 7.126698 5.814409 48 H 7.832109 8.935125 8.935173 7.822328 6.540113 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629887 5.619046 6.440049 7.202219 7.211412 33 H 3.172099 3.703074 4.116907 4.106681 3.623236 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766023 4.043799 5.001903 5.059572 4.106496 36 H 7.302216 8.312807 9.601026 10.033280 9.220299 37 H 8.340912 9.144485 10.515076 11.166583 10.527314 38 H 10.056264 10.630382 12.016002 12.851361 12.390586 39 H 8.145733 8.175669 9.457389 10.594662 10.579511 40 H 5.894227 6.118614 7.456598 8.468953 8.314573 41 H 2.147720 1.082751 2.148129 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744967 3.995998 4.936605 4.994404 4.058952 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324191 3.653535 4.732299 5.436898 5.220211 47 H 4.007458 4.726539 5.637326 5.957370 5.402897 48 H 2.666447 3.192166 3.926552 4.232584 3.843515 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117325 4.163051 0.000000 34 H 4.435089 5.036661 4.986994 0.000000 35 H 2.835090 7.123750 4.777166 3.475618 0.000000 36 H 7.860569 8.756935 8.545806 5.217593 5.207686 37 H 9.150182 8.398871 9.278501 5.632657 6.818050 38 H 11.044891 9.150074 10.910353 7.023255 8.942718 39 H 9.442013 7.419430 9.515436 5.019785 8.084188 40 H 7.127371 6.491199 7.595224 2.753134 5.630441 41 H 3.369629 5.282288 4.264296 3.172369 4.523660 42 H 3.390745 7.983846 4.873782 6.933489 6.066396 43 H 2.136478 7.999716 4.121409 6.557029 4.578819 44 H 2.812320 5.156041 2.675530 3.644547 2.557505 45 H 4.109067 4.601949 3.786087 2.558158 3.022579 46 H 4.247112 7.425426 6.268208 2.646995 3.063004 47 H 4.426437 8.600801 6.839907 3.875611 2.512434 48 H 3.062677 7.887861 5.748544 3.742686 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312354 0.000000 38 H 4.712338 2.456642 0.000000 39 H 6.302766 4.960081 4.306718 0.000000 40 H 4.763959 4.301181 4.959073 2.472386 0.000000 41 H 8.208479 8.804960 10.087226 7.326299 5.427419 42 H 11.096037 12.249646 13.922741 11.569337 9.486857 43 H 9.734044 11.176866 13.144215 11.544635 9.236380 44 H 6.031432 7.107638 9.061847 8.306726 6.113777 45 H 4.832162 5.528347 7.345159 6.678955 4.606693 46 H 5.807453 6.876703 8.453536 6.377365 4.041512 47 H 5.372312 6.965128 8.864943 7.545324 5.157985 48 H 6.703059 8.112085 9.924217 8.087364 5.702719 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994784 4.537603 0.000000 45 H 4.566657 7.201652 6.089243 1.771889 0.000000 46 H 3.494574 6.391092 6.054796 4.766831 4.410026 47 H 4.896184 6.870495 5.981924 4.905971 4.824391 48 H 3.557188 5.128731 4.539441 4.414295 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722097 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1842189845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000024 0.000011 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3014 2546. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2258. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2978 2771. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000019 0.000000565 0.000000377 2 9 0.000000355 0.000001032 0.000000602 3 9 -0.000000302 0.000000392 -0.000000109 4 8 -0.000000048 -0.000000057 -0.000000215 5 7 0.000000608 -0.000000246 0.000000528 6 7 0.000000544 -0.000000411 0.000000176 7 7 0.000001233 -0.000000413 0.000000445 8 7 -0.000000145 0.000000059 -0.000000243 9 7 -0.000000445 -0.000001992 -0.000001116 10 6 0.000000796 -0.000000722 0.000000247 11 6 0.000000670 -0.000000241 0.000000601 12 6 0.000000617 0.000000222 0.000000294 13 6 -0.000000016 0.000000433 0.000000182 14 6 -0.000000181 0.000000474 0.000000101 15 6 -0.000000601 0.000000860 -0.000000029 16 6 -0.000000129 0.000000395 0.000000169 17 6 -0.000000137 0.000000272 -0.000000023 18 6 -0.000000156 -0.000000072 -0.000000107 19 6 -0.000000475 -0.000001577 -0.000001025 20 6 -0.000000182 -0.000000493 -0.000000432 21 6 -0.000000070 -0.000000698 -0.000000261 22 6 -0.000000045 -0.000001125 -0.000000548 23 6 -0.000000274 -0.000001314 -0.000000684 24 6 -0.000000450 -0.000001085 -0.000000621 25 6 -0.000000358 -0.000000703 -0.000000561 26 6 0.000000020 0.000000513 0.000000223 27 6 -0.000000154 0.000000342 0.000000082 28 6 -0.000000304 0.000000645 0.000000080 29 6 -0.000000011 0.000000906 0.000000333 30 6 0.000000104 0.000001062 0.000000614 31 6 0.000000061 0.000000942 0.000000392 32 1 0.000000926 -0.000001039 0.000000191 33 1 0.000000828 0.000000277 0.000000606 34 1 -0.000000147 -0.000000173 -0.000000044 35 1 -0.000000012 0.000000903 0.000000350 36 1 -0.000000043 0.000000172 0.000000061 37 1 0.000000057 -0.000000553 -0.000000144 38 1 -0.000000057 -0.000001208 -0.000000533 39 1 -0.000000591 -0.000001237 -0.000000913 40 1 -0.000000454 -0.000000571 -0.000000559 41 1 -0.000000284 0.000000094 -0.000000118 42 1 -0.000000087 0.000001072 0.000000383 43 1 0.000000228 0.000001360 0.000000698 44 1 0.000000592 0.000000437 0.000000615 45 1 0.000000468 0.000000051 0.000000302 46 1 -0.000000683 0.000000528 -0.000000253 47 1 -0.000000689 0.000000968 -0.000000086 48 1 -0.000000595 0.000000953 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001992 RMS 0.000000586 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 0.000000054 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 60 DE= -2.27D-12 DEPred=-2.18D-11 R= 1.05D-01 Trust test= 1.05D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00195 0.00254 0.00307 0.00398 0.00492 Eigenvalues --- 0.00796 0.00942 0.01218 0.01424 0.01624 Eigenvalues --- 0.01797 0.01917 0.02042 0.02068 0.02076 Eigenvalues --- 0.02129 0.02140 0.02165 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02208 0.02228 0.02231 Eigenvalues --- 0.02237 0.02253 0.02266 0.02300 0.02399 Eigenvalues --- 0.02480 0.02489 0.03096 0.04608 0.04633 Eigenvalues --- 0.04865 0.05097 0.05449 0.05540 0.05578 Eigenvalues --- 0.05772 0.06010 0.06469 0.06717 0.07098 Eigenvalues --- 0.07402 0.08530 0.08566 0.09824 0.12585 Eigenvalues --- 0.14979 0.15508 0.15815 0.15878 0.15952 Eigenvalues --- 0.15996 0.15999 0.16001 0.16004 0.16015 Eigenvalues --- 0.16021 0.16112 0.16177 0.16886 0.18477 Eigenvalues --- 0.18874 0.19281 0.20633 0.21991 0.22064 Eigenvalues --- 0.22300 0.22921 0.22968 0.23362 0.23801 Eigenvalues --- 0.24003 0.24607 0.24732 0.24826 0.24971 Eigenvalues --- 0.25079 0.25111 0.25812 0.26039 0.26690 Eigenvalues --- 0.27334 0.29119 0.29364 0.29472 0.31074 Eigenvalues --- 0.32345 0.33518 0.34414 0.34483 0.34523 Eigenvalues --- 0.34584 0.34696 0.34814 0.35233 0.35340 Eigenvalues --- 0.35414 0.35450 0.35471 0.35491 0.35563 Eigenvalues --- 0.35694 0.35965 0.36011 0.36368 0.36841 Eigenvalues --- 0.39650 0.40340 0.40956 0.41832 0.42335 Eigenvalues --- 0.42851 0.44034 0.45362 0.45660 0.46541 Eigenvalues --- 0.46701 0.46821 0.47424 0.47600 0.47697 Eigenvalues --- 0.47994 0.48427 0.49221 0.50854 0.51534 Eigenvalues --- 0.52220 0.53702 0.54205 0.56081 0.59213 Eigenvalues --- 0.63346 0.67518 1.25979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-5.87165132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95180371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89620 0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 -0.00000 -0.00000 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0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.412362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979009 6.698545 2 9 0 -1.994853 10.816562 2.790160 3 9 0 2.389847 9.347506 -0.042772 4 8 0 1.083859 8.428609 4.478996 5 7 0 1.111224 11.213432 5.091374 6 7 0 2.123737 10.940272 5.942254 7 7 0 2.684234 12.647487 4.567204 8 7 0 -0.489079 7.380168 6.492153 9 7 0 3.766024 4.200589 11.973165 10 6 0 3.039608 11.825008 5.587941 11 6 0 1.462990 12.228895 4.281316 12 6 0 -0.109882 10.438927 5.113591 13 6 0 -0.053389 9.196322 4.181821 14 6 0 -1.352375 8.343996 4.379156 15 6 0 -1.368982 7.118758 3.455545 16 6 0 -1.474971 7.895324 5.809772 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863879 7.030633 7.772014 19 6 0 2.981162 4.682675 11.262831 20 6 0 0.123824 6.434242 8.682000 21 6 0 -0.110442 6.363670 10.063706 22 6 0 0.820121 5.787955 10.913041 23 6 0 2.016453 5.274531 10.390344 24 6 0 2.266088 5.346448 9.012746 25 6 0 1.325735 5.921565 8.172211 26 6 0 0.070942 9.646302 2.730033 27 6 0 1.187488 9.285897 1.973623 28 6 0 1.301708 9.710963 0.658683 29 6 0 0.337323 10.494429 0.043741 30 6 0 -0.781231 10.861123 0.785598 31 6 0 -0.893298 10.436211 2.099748 32 1 0 3.996165 11.881732 6.090279 33 1 0 0.807175 12.628757 3.520592 34 1 0 0.900366 7.982365 5.329519 35 1 0 -2.211016 8.978554 4.143422 36 1 0 -2.733789 7.069896 8.960445 37 1 0 -1.020546 6.777211 10.485569 38 1 0 0.630984 5.740810 11.980027 39 1 0 3.191159 4.949482 8.608511 40 1 0 1.514326 5.970453 7.105668 41 1 0 1.960580 8.673580 2.420553 42 1 0 0.460203 10.807767 -0.986857 43 1 0 -1.568152 11.472149 0.357352 44 1 0 -0.941383 11.088192 4.835024 45 1 0 -0.252766 10.114985 6.145850 46 1 0 -0.488809 6.497084 3.635189 47 1 0 -2.263942 6.518206 3.637247 48 1 0 -1.370874 7.426658 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926378 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795452 0.000000 5 N 5.446430 3.885975 5.610348 2.851490 0.000000 6 N 5.936386 5.187850 6.199052 3.087219 1.350480 7 N 7.632562 5.329543 5.677007 4.513082 2.192174 8 N 2.556075 5.270759 7.407015 2.761550 4.383726 9 N 9.349360 12.699857 13.144099 9.012920 10.177768 10 C 7.217038 5.847251 6.185882 4.073112 2.083092 11 C 6.596623 4.021804 5.278182 3.824264 1.345771 12 C 4.088696 3.015636 5.833346 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879175 2.439746 3.848407 15 C 3.715605 3.808964 5.597708 2.963038 5.059023 16 C 1.737351 4.233434 7.162256 2.933081 4.267826 17 C 1.714705 6.345606 9.526642 4.978048 5.926465 18 C 2.543279 6.358556 8.776418 4.073327 5.346276 19 C 8.189046 11.583240 12.244466 7.978233 9.177926 20 C 3.982950 7.642467 9.473310 4.750201 6.058730 21 C 4.699424 8.734055 10.830309 6.072834 7.052428 22 C 6.073968 9.959526 11.626017 6.959852 7.963187 23 C 6.764816 10.225824 11.206179 6.764759 8.010559 24 C 6.297196 9.316563 9.900817 5.608233 7.150690 25 C 4.981853 7.997110 8.964114 4.470303 6.127106 26 C 5.267685 2.375001 3.626988 2.359587 3.018943 27 C 6.424918 3.624495 2.348469 2.650015 3.666276 28 C 7.595266 4.078340 1.344689 4.035676 4.684276 29 C 7.843592 3.617407 2.352822 4.949385 5.156984 30 C 6.931108 2.343744 3.610120 4.799674 4.716483 31 C 5.610750 1.354533 4.068748 3.687877 3.684021 32 H 8.004064 6.922259 6.827655 4.796021 3.125272 33 H 6.778798 3.415984 5.095981 4.316983 2.136106 34 H 4.101051 4.781559 5.739658 0.977851 3.246686 35 H 2.845503 2.292665 6.231234 3.357268 4.114677 36 H 2.448742 7.256442 10.606464 6.041848 6.850016 37 H 4.423623 8.745568 11.361477 6.575299 7.302181 38 H 6.770360 10.821826 12.674760 7.980904 8.811002 39 H 7.122470 9.755539 9.738038 5.796372 7.478867 40 H 4.926282 7.377175 7.954320 3.623153 5.631048 41 H 6.561190 4.513804 2.589675 2.250742 3.782266 42 H 8.877063 4.504802 2.597535 5.993738 6.126442 43 H 7.373273 2.555470 4.509985 5.769250 5.445820 44 H 4.151686 2.316258 6.157919 3.361806 2.072340 45 H 3.496629 3.845482 6.772848 2.721917 2.044253 46 H 4.208788 4.651895 5.471651 2.629845 5.188884 47 H 3.463751 4.389285 6.573068 3.945371 5.962497 48 H 4.611292 3.468070 4.882074 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450116 6.443600 0.000000 9 N 9.191970 11.285770 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971486 0.000000 11 C 2.203600 1.322266 5.675255 11.354391 2.087132 12 C 2.434559 3.603242 3.376422 10.049540 3.473545 13 C 3.298539 4.421949 2.970837 10.012507 4.295788 14 C 4.611646 5.903355 2.477700 10.051607 5.733073 15 C 5.743412 6.944868 3.172310 10.365029 6.792023 16 C 4.715926 6.436304 1.304995 8.894184 5.989411 17 C 6.035490 8.042900 2.306719 7.760583 7.351292 18 C 5.249681 7.376243 1.378657 6.862566 6.556937 19 C 8.258404 10.409506 6.486787 1.163181 9.122539 20 C 5.640050 7.879826 2.462897 5.393198 6.865519 21 C 6.551580 8.803868 3.732643 4.832384 7.731849 22 C 7.276985 9.528785 4.877848 3.510261 8.350379 23 C 7.204001 9.418883 5.089921 2.592233 8.186493 24 C 6.382715 8.558204 4.252100 3.510965 7.368810 25 C 5.549499 7.751104 2.871179 4.833634 6.668317 26 C 4.025754 4.383104 4.427475 11.346582 4.661264 27 C 4.400404 4.501911 5.182643 11.510866 4.789649 28 C 5.486625 5.080461 6.532143 12.823984 5.638002 29 C 6.179199 5.532211 7.208576 13.916880 6.309591 30 C 5.919139 5.431490 6.690827 13.791370 6.212116 31 C 4.911357 4.876148 5.366191 12.572853 5.437279 32 H 2.101011 2.151116 6.367338 9.677875 1.081925 33 H 3.232455 2.149209 6.169128 12.297756 3.147015 34 H 3.259033 5.052393 1.909166 8.164058 4.405570 35 H 5.086670 6.132221 3.322114 10.948006 6.144753 36 H 6.905422 8.931129 3.350740 7.717316 8.204693 37 H 6.918042 9.122093 4.073499 5.635882 8.121076 38 H 8.106628 10.337696 5.835992 3.492965 9.147551 39 H 6.643634 8.709099 4.891969 3.494597 7.511303 40 H 5.140429 7.238457 2.525338 5.647573 6.237451 41 H 4.191287 4.574245 4.924598 10.701386 4.596537 42 H 7.127236 6.259272 8.281616 14.917956 7.135551 43 H 6.715956 6.098119 7.452817 14.705649 6.979615 44 H 3.262330 3.955784 4.086575 10.979609 4.118018 45 H 2.523948 4.187082 2.766766 9.224335 3.751688 46 H 5.647111 6.983144 2.990331 9.638429 6.682046 47 H 6.642247 7.932045 3.470389 10.546058 7.752096 48 H 6.087278 6.954632 4.179379 11.327154 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900463 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969520 2.522641 1.504327 2.481264 17 C 7.214227 4.789526 4.817904 3.915590 4.672657 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391912 8.972298 8.928730 8.920190 9.263474 20 C 7.398472 5.368954 5.283191 4.933639 5.478400 21 C 8.385260 6.411814 6.528686 6.146397 6.769185 22 C 9.267080 7.492000 7.595348 7.344708 7.885268 23 C 9.273064 7.683515 7.629577 7.543540 7.934341 24 C 8.390439 6.839735 6.598435 6.599146 6.872940 25 C 7.412173 5.641162 5.343148 5.237147 5.562527 26 C 3.318744 2.518393 1.525001 2.537999 2.998038 27 C 3.750012 3.587764 2.534549 3.622799 3.664441 28 C 4.414687 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093824 30 C 4.373485 4.400055 3.851707 4.424454 4.634584 31 C 3.677642 3.114001 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220395 6.637047 7.642811 33 H 1.081057 2.859021 3.599917 4.874420 5.924524 34 H 4.410022 2.664943 1.923682 2.471601 3.067171 35 H 4.907346 2.736546 2.168929 1.093389 2.154307 36 H 8.131573 5.747482 5.877201 4.951752 5.671773 37 H 8.624475 6.564726 6.820905 6.312940 7.046935 38 H 10.102358 8.352791 8.556924 8.275478 8.863712 39 H 8.642976 7.296940 6.939620 7.074876 7.214825 40 H 6.866418 5.154966 4.627402 4.613627 4.791186 41 H 4.043550 3.828278 2.726058 3.862696 3.817678 42 H 5.547868 6.138120 5.438361 6.176545 6.057199 43 H 5.015773 5.080936 4.701112 5.099687 5.347008 44 H 2.718236 1.091119 2.189607 2.812000 4.224004 45 H 3.299836 1.091289 2.177407 2.732536 4.178643 46 H 6.089389 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882590 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502870 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764075 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291532 6.763582 27 C 4.872209 7.236516 6.551005 10.521231 7.366522 28 C 6.127006 8.529815 7.904013 11.855471 8.746309 29 C 6.579275 8.992528 8.553770 12.908692 9.547263 30 C 5.875335 8.224133 7.968030 12.731898 9.097779 31 C 4.534173 6.862471 6.616150 11.492463 7.770222 32 H 6.775209 7.952549 7.069754 8.922553 7.168486 33 H 5.731834 7.624320 7.225373 11.305252 8.091918 34 H 2.424963 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702956 36 H 3.491804 1.080595 2.215959 6.607607 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035150 2.687723 4.592601 2.152538 41 H 4.888302 7.131444 6.270166 9.754731 6.898843 42 H 7.643389 10.059172 9.630045 13.925762 10.617329 43 H 6.521598 8.786907 8.671810 13.628011 9.876389 44 H 3.380718 5.140497 5.009562 9.886036 6.131325 45 H 2.556096 3.926753 3.539930 8.133374 4.485727 46 H 2.767020 4.796516 4.187920 8.574013 5.084247 47 H 2.690501 4.482190 4.395345 9.435561 5.581936 48 H 3.436352 5.706915 5.403328 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077981 9.032041 7.923377 6.713083 27 C 8.699050 9.606443 9.360525 8.138298 7.054101 28 C 10.082310 10.989712 10.719049 9.474671 8.415059 29 C 10.847274 11.854352 11.709782 10.519738 9.378703 30 C 10.332489 11.439688 11.458106 10.362614 9.132392 31 C 8.979036 10.110204 10.190367 9.147511 7.885489 32 H 7.943635 8.395261 8.128033 7.365046 6.854869 33 H 9.105256 10.071994 10.136099 9.237111 8.178808 34 H 5.104354 5.999799 5.847218 4.730689 3.536768 35 H 6.804395 8.074371 8.403292 7.546322 6.171299 36 H 2.932216 4.252797 5.275675 5.288836 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248793 9.041561 8.664538 7.390545 6.407666 42 H 11.924369 12.920357 12.746738 11.536000 10.416941 43 H 11.065025 12.224422 12.325615 11.275702 10.012771 44 H 7.095822 8.254557 8.567907 7.791589 6.555202 45 H 5.426068 6.526897 6.826059 6.107591 4.917578 46 H 6.441023 7.428545 7.307741 6.150735 4.920199 47 H 6.779440 7.936112 8.091527 7.126723 5.814435 48 H 7.832108 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629901 5.619065 6.440075 7.202247 7.211435 33 H 3.172075 3.703035 4.116868 4.106654 3.623224 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312807 9.601027 10.033283 9.220305 37 H 8.340946 9.144515 10.515106 11.166615 10.527348 38 H 10.056287 10.630403 12.016023 12.851383 12.390609 39 H 8.145697 8.175630 9.457351 10.594626 10.579477 40 H 5.894185 6.118569 7.456557 8.468914 8.314537 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936602 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437674 46 H 3.324185 3.653526 4.732289 5.436889 5.220203 47 H 4.007456 4.726534 5.637322 5.957366 5.402894 48 H 2.666444 3.192163 3.926548 4.232578 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474621 0.000000 33 H 3.117317 4.163052 0.000000 34 H 4.435089 5.036645 4.986970 0.000000 35 H 2.835092 7.123749 4.777173 3.475618 0.000000 36 H 7.860576 8.756934 8.545840 5.217596 5.207685 37 H 9.150217 8.398935 9.278582 5.632686 6.818062 38 H 11.044915 9.150109 10.910404 7.023275 8.942725 39 H 9.441979 7.419273 9.515333 5.019750 8.084178 40 H 7.127334 6.491052 7.595120 2.753078 5.630431 41 H 3.369629 5.282304 4.264253 3.172367 4.523660 42 H 3.390745 7.983877 4.873755 6.933488 6.066399 43 H 2.136478 7.999740 4.121408 6.557028 4.578823 44 H 2.812317 5.156040 2.675543 3.644548 2.557509 45 H 4.109065 4.601945 3.786094 2.558160 3.022572 46 H 4.247107 7.425422 6.268184 2.647002 3.063004 47 H 4.426436 8.600797 6.839898 3.875615 2.512435 48 H 3.062673 7.887867 5.748526 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312330 0.000000 38 H 4.712328 2.456640 0.000000 39 H 6.302779 4.960081 4.306718 0.000000 40 H 4.763975 4.301182 4.959073 2.472385 0.000000 41 H 8.208477 8.804988 10.087245 7.326257 5.427370 42 H 11.096040 12.249677 13.922762 11.569300 9.486820 43 H 9.734052 11.176901 13.144239 11.544602 9.236347 44 H 6.031461 7.107707 9.061893 8.306676 6.113721 45 H 4.832183 5.528417 7.345205 6.678903 4.606627 46 H 5.807444 6.876694 8.453532 6.377394 4.041548 47 H 5.372295 6.965101 8.864926 7.545361 5.158031 48 H 6.703050 8.112080 9.924215 8.087384 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994780 4.537599 0.000000 45 H 4.566660 7.201652 6.089240 1.771889 0.000000 46 H 3.494565 6.391082 6.054789 4.766833 4.410028 47 H 4.896179 6.870491 5.981922 4.905976 4.824390 48 H 3.557187 5.128726 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293910 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846658925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000025 -0.000011 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2384. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3014 2546. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3108 758. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000093 0.000000644 0.000000212 2 9 0.000000301 0.000001043 0.000000631 3 9 -0.000000367 0.000000437 -0.000000088 4 8 -0.000000140 -0.000000020 -0.000000217 5 7 0.000000706 0.000000059 0.000000251 6 7 0.000000814 -0.000000625 0.000000336 7 7 0.000000731 -0.000000403 0.000000277 8 7 -0.000000357 0.000000068 -0.000000060 9 7 -0.000000463 -0.000001978 -0.000001129 10 6 0.000000781 -0.000000882 0.000000410 11 6 0.000000854 -0.000000032 0.000000568 12 6 0.000000450 0.000000002 0.000000368 13 6 0.000000141 0.000000463 0.000000128 14 6 -0.000000151 0.000000561 0.000000178 15 6 -0.000000536 0.000000744 -0.000000058 16 6 0.000000020 0.000000388 0.000000024 17 6 0.000000035 0.000000230 0.000000004 18 6 -0.000000096 -0.000000194 -0.000000021 19 6 -0.000000249 -0.000001751 -0.000000820 20 6 -0.000000213 -0.000000475 -0.000000291 21 6 -0.000000066 -0.000000660 -0.000000454 22 6 -0.000000096 -0.000001041 -0.000000549 23 6 -0.000000432 -0.000001217 -0.000000741 24 6 -0.000000504 -0.000001087 -0.000000846 25 6 -0.000000383 -0.000000738 -0.000000489 26 6 0.000000038 0.000000514 0.000000224 27 6 -0.000000141 0.000000386 0.000000003 28 6 -0.000000214 0.000000534 0.000000198 29 6 -0.000000041 0.000000949 0.000000295 30 6 0.000000121 0.000001091 0.000000473 31 6 0.000000105 0.000000910 0.000000497 32 1 0.000000948 -0.000001018 0.000000197 33 1 0.000000891 0.000000189 0.000000707 34 1 -0.000000208 -0.000000136 -0.000000024 35 1 -0.000000026 0.000000910 0.000000329 36 1 0.000000028 0.000000165 0.000000100 37 1 0.000000072 -0.000000488 -0.000000158 38 1 -0.000000016 -0.000001194 -0.000000497 39 1 -0.000000584 -0.000001288 -0.000000888 40 1 -0.000000500 -0.000000598 -0.000000565 41 1 -0.000000292 0.000000131 -0.000000159 42 1 -0.000000085 0.000001070 0.000000383 43 1 0.000000209 0.000001364 0.000000704 44 1 0.000000590 0.000000441 0.000000517 45 1 0.000000467 0.000000061 0.000000387 46 1 -0.000000728 0.000000540 -0.000000272 47 1 -0.000000721 0.000000962 -0.000000076 48 1 -0.000000600 0.000000967 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001978 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000045 Search for a local minimum. Step number 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= -2.73D-12 DEPred=-2.41D-11 R= 1.13D-01 Trust test= 1.13D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00193 0.00264 0.00303 0.00397 0.00460 Eigenvalues --- 0.00802 0.00945 0.01239 0.01416 0.01627 Eigenvalues --- 0.01797 0.01918 0.02043 0.02068 0.02078 Eigenvalues --- 0.02129 0.02140 0.02165 0.02175 0.02186 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02231 Eigenvalues --- 0.02238 0.02254 0.02266 0.02300 0.02401 Eigenvalues --- 0.02480 0.02489 0.03099 0.04622 0.04632 Eigenvalues --- 0.04895 0.05100 0.05442 0.05540 0.05580 Eigenvalues --- 0.05741 0.06017 0.06500 0.06717 0.07097 Eigenvalues --- 0.07401 0.08536 0.08572 0.09842 0.12591 Eigenvalues --- 0.14995 0.15519 0.15832 0.15885 0.15953 Eigenvalues --- 0.15996 0.15999 0.16001 0.16004 0.16015 Eigenvalues --- 0.16021 0.16115 0.16175 0.16874 0.18509 Eigenvalues --- 0.18945 0.19271 0.20730 0.22009 0.22106 Eigenvalues --- 0.22339 0.22952 0.22983 0.23349 0.23798 Eigenvalues --- 0.24001 0.24612 0.24739 0.24827 0.24968 Eigenvalues --- 0.25080 0.25109 0.25806 0.26046 0.26677 Eigenvalues --- 0.27347 0.29120 0.29343 0.29467 0.31068 Eigenvalues --- 0.32379 0.33505 0.34436 0.34489 0.34526 Eigenvalues --- 0.34603 0.34694 0.34816 0.35251 0.35344 Eigenvalues --- 0.35415 0.35449 0.35471 0.35491 0.35568 Eigenvalues --- 0.35696 0.35965 0.36002 0.36378 0.36855 Eigenvalues --- 0.39652 0.40374 0.41005 0.41833 0.42339 Eigenvalues --- 0.42879 0.44067 0.45365 0.45735 0.46538 Eigenvalues --- 0.46739 0.46821 0.47459 0.47590 0.47702 Eigenvalues --- 0.47991 0.48414 0.49238 0.50889 0.51575 Eigenvalues --- 0.52291 0.53720 0.54204 0.56062 0.59232 Eigenvalues --- 0.63337 0.67567 1.26014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.20478012D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93392414D-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 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 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2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 -0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00000 0.00000 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D11 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0.00000 -0.00000 -0.00000 3.14153 D30 0.92766 0.00000 0.00000 0.00001 0.00001 0.92767 D31 3.04235 0.00000 0.00000 0.00001 0.00001 3.04235 D32 -1.12671 0.00000 0.00000 0.00001 0.00001 -1.12671 D33 3.05632 0.00000 0.00000 0.00001 0.00001 3.05632 D34 -1.11218 -0.00000 0.00000 0.00001 0.00001 -1.11217 D35 1.00195 -0.00000 0.00000 0.00000 0.00000 1.00195 D36 -1.13999 0.00000 0.00000 0.00001 0.00001 -1.13998 D37 0.97470 -0.00000 0.00000 0.00000 0.00000 0.97471 D38 3.08883 -0.00000 0.00000 0.00000 0.00000 3.08883 D39 -1.05738 -0.00000 0.00000 0.00000 0.00000 -1.05738 D40 1.07234 0.00000 0.00000 0.00000 0.00000 1.07234 D41 3.13638 -0.00000 0.00000 0.00000 0.00000 3.13638 D42 3.11621 0.00000 0.00000 0.00000 0.00000 3.11621 D43 -1.03726 0.00000 0.00000 0.00000 0.00000 -1.03726 D44 1.02678 -0.00000 0.00000 0.00000 0.00000 1.02678 D45 1.00880 0.00000 0.00000 0.00000 0.00000 1.00881 D46 3.13852 0.00000 0.00000 0.00000 0.00000 3.13853 D47 -1.08063 0.00000 0.00000 0.00000 0.00000 -1.08062 D48 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0.00000 0.00000 0.00000 3.13985 D85 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 -0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D94 0.00343 0.00000 0.00000 -0.00000 -0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D101 -3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 -0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.163881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965424 7.979015 6.698545 2 9 0 -1.994853 10.816553 2.790159 3 9 0 2.389858 9.347520 -0.042767 4 8 0 1.083864 8.428608 4.478997 5 7 0 1.111215 11.213437 5.091373 6 7 0 2.123740 10.940277 5.942239 7 7 0 2.684204 12.647516 4.567207 8 7 0 -0.489077 7.380161 6.492150 9 7 0 3.766012 4.200568 11.973165 10 6 0 3.039598 11.825028 5.587930 11 6 0 1.462962 12.228916 4.281326 12 6 0 -0.109883 10.438922 5.113593 13 6 0 -0.053385 9.196320 4.181821 14 6 0 -1.352369 8.343989 4.379153 15 6 0 -1.368970 7.118750 3.455544 16 6 0 -1.474967 7.895320 5.809769 17 6 0 -2.183586 7.277631 8.053905 18 6 0 -0.863876 7.030633 7.772014 19 6 0 2.981153 4.682658 11.262831 20 6 0 0.123825 6.434240 8.682001 21 6 0 -0.110423 6.363707 10.063710 22 6 0 0.820137 5.787987 10.913046 23 6 0 2.016447 5.274520 10.390344 24 6 0 2.266065 5.346398 9.012741 25 6 0 1.325715 5.921520 8.172206 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187496 9.285903 1.973625 28 6 0 1.301716 9.710971 0.658687 29 6 0 0.337329 10.494434 0.043744 30 6 0 -0.781228 10.861122 0.785599 31 6 0 -0.893295 10.436208 2.099748 32 1 0 3.996159 11.881755 6.090259 33 1 0 0.807135 12.628782 3.520614 34 1 0 0.900370 7.982362 5.329519 35 1 0 -2.211012 8.978545 4.143416 36 1 0 -2.733782 7.069909 8.960449 37 1 0 -1.020510 6.777284 10.485577 38 1 0 0.631014 5.740874 11.980036 39 1 0 3.191120 4.949398 8.608502 40 1 0 1.514292 5.970379 7.105659 41 1 0 1.960590 8.673589 2.420556 42 1 0 0.460209 10.807774 -0.986854 43 1 0 -1.568151 11.472145 0.357352 44 1 0 -0.941390 11.088182 4.835027 45 1 0 -0.252764 10.114979 6.145852 46 1 0 -0.488796 6.497078 3.635191 47 1 0 -2.263929 6.518196 3.637243 48 1 0 -1.370860 7.426650 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926369 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639532 4.246522 4.795453 0.000000 5 N 5.446419 3.885970 5.610345 2.851495 0.000000 6 N 5.936384 5.187844 6.199032 3.087215 1.350480 7 N 7.632549 5.329532 5.677013 4.513099 2.192174 8 N 2.556075 5.270758 7.407018 2.761552 4.383734 9 N 9.349359 12.699859 13.144106 9.012924 10.177787 10 C 7.217033 5.847242 6.185867 4.073118 2.083091 11 C 6.596606 4.021795 5.278196 3.824281 1.345771 12 C 4.088683 3.015636 5.833345 2.422624 1.446184 13 C 4.036794 2.886378 4.882565 1.403933 2.500468 14 C 2.848637 3.008531 5.879176 2.439746 3.848407 15 C 3.715613 3.808965 5.597712 2.963036 5.059024 16 C 1.737351 4.233430 7.162258 2.933081 4.267826 17 C 1.714705 6.345598 9.526643 4.978047 5.926457 18 C 2.543279 6.358552 8.776420 4.073326 5.346277 19 C 8.189045 11.583241 12.244473 7.978236 9.177943 20 C 3.982950 7.642464 9.473314 4.750202 6.058735 21 C 4.699424 8.734041 10.830301 6.072822 7.052406 22 C 6.073968 9.959515 11.626011 6.959843 7.963172 23 C 6.764814 10.225824 11.206184 6.764762 8.010573 24 C 6.297194 9.316574 9.900835 5.608249 7.150731 25 C 4.981851 7.997121 8.964131 4.470321 6.127147 26 C 5.267682 2.375001 3.626988 2.359587 3.018940 27 C 6.424918 3.624495 2.348469 2.650016 3.666274 28 C 7.595265 4.078340 1.344689 4.035677 4.684272 29 C 7.843589 3.617407 2.352822 4.949386 5.156979 30 C 6.931103 2.343744 3.610120 4.799675 4.716477 31 C 5.610744 1.354533 4.068748 3.687877 3.684015 32 H 8.004063 6.922250 6.827632 4.796025 3.125272 33 H 6.778774 3.415974 5.096015 4.317005 2.136106 34 H 4.101050 4.781559 5.739659 0.977851 3.246693 35 H 2.845502 2.292663 6.231234 3.357268 4.114676 36 H 2.448743 7.256434 10.606465 6.041846 6.850006 37 H 4.423625 8.745541 11.361459 6.575276 7.302133 38 H 6.770361 10.821808 12.674748 7.980888 8.810972 39 H 7.122468 9.755560 9.738067 5.796399 7.478930 40 H 4.926278 7.377198 7.954351 3.623191 5.631117 41 H 6.561191 4.513805 2.589674 2.250743 3.782265 42 H 8.877060 4.504802 2.597535 5.993739 6.126436 43 H 7.373266 2.555470 4.509985 5.769251 5.445813 44 H 4.151665 2.316258 6.157921 3.361806 2.072339 45 H 3.496618 3.845485 6.772846 2.721915 2.044254 46 H 4.208796 4.651897 5.471658 2.629843 5.188887 47 H 3.463763 4.389286 6.573072 3.945369 5.962498 48 H 4.611299 3.468073 4.882077 3.364857 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450128 6.443613 0.000000 9 N 9.191996 11.285808 7.632635 0.000000 10 C 1.321785 1.358185 5.746825 9.971524 0.000000 11 C 2.203600 1.322266 5.675264 11.354418 2.087132 12 C 2.434560 3.603242 3.376422 10.049545 3.473545 13 C 3.298535 4.421954 2.970839 10.012511 4.295787 14 C 4.611646 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944875 3.172306 10.365023 6.792024 16 C 4.715931 6.436307 1.304995 8.894183 5.989417 17 C 6.035492 8.042893 2.306719 7.760582 7.351293 18 C 5.249689 7.376249 1.378657 6.862565 6.556947 19 C 8.258429 10.409540 6.486787 1.163181 9.122574 20 C 5.640064 7.879840 2.462897 5.393198 6.865537 21 C 6.551564 8.803849 3.732640 4.832384 7.731834 22 C 7.276976 9.528775 4.877845 3.510262 8.350373 23 C 7.204023 9.418912 5.089920 2.592233 8.186524 24 C 6.382767 8.558267 4.252103 3.510965 7.368875 25 C 5.549550 7.751163 2.871183 4.833634 6.668379 26 C 4.025742 4.383105 4.427476 11.346586 4.661256 27 C 4.400387 4.501917 5.182646 11.510872 4.789638 28 C 5.486606 5.080463 6.532145 12.823990 5.637988 29 C 6.179182 5.532207 7.208578 13.916886 6.309575 30 C 5.919125 5.431481 6.690828 13.791374 6.212101 31 C 4.911347 4.876141 5.366192 12.572856 5.437268 32 H 2.101011 2.151116 6.367355 9.677923 1.081925 33 H 3.232455 2.149209 6.169134 12.297779 3.147015 34 H 3.259036 5.052410 1.909168 8.164062 4.405581 35 H 5.086672 6.132218 3.322115 10.948007 6.144753 36 H 6.905422 8.931118 3.350740 7.717312 8.204691 37 H 6.918000 9.122041 4.073492 5.635883 8.121030 38 H 8.106603 10.337666 5.835988 3.492965 9.147526 39 H 6.643710 8.709194 4.891973 3.494596 7.511398 40 H 5.140511 7.238550 2.525344 5.647574 6.237545 41 H 4.191270 4.574257 4.924602 10.701393 4.596529 42 H 7.127218 6.259266 8.281617 14.917962 7.135533 43 H 6.715944 6.098106 7.452817 14.705653 6.979599 44 H 3.262333 3.955779 4.086571 10.979611 4.118017 45 H 2.523954 4.187081 2.766766 9.224337 3.751691 46 H 5.647108 6.983157 2.990326 9.638421 6.682050 47 H 6.642247 7.932051 3.470386 10.546051 7.752099 48 H 6.087271 6.954637 4.179376 11.327148 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900471 3.918925 2.564087 1.534452 0.000000 16 C 5.454138 2.969517 2.522640 1.504326 2.481265 17 C 7.214215 4.789514 4.817900 3.915590 4.672662 18 C 6.679912 4.387727 4.270431 3.670836 4.346815 19 C 10.391936 8.972302 8.928733 8.920190 9.263469 20 C 7.398479 5.368951 5.283191 4.933639 5.478398 21 C 8.385236 6.411789 6.528673 6.146393 6.769187 22 C 9.267065 7.491981 7.595338 7.344705 7.885268 23 C 9.273083 7.683517 7.629579 7.543539 7.934336 24 C 8.390490 6.839758 6.598450 6.599149 6.872930 25 C 7.412221 5.641186 5.343164 5.237150 5.562517 26 C 3.318751 2.518393 1.525001 2.537999 2.998040 27 C 3.750026 3.587764 2.534549 3.622800 3.664445 28 C 4.414698 4.729558 3.809677 4.770186 4.655597 29 C 4.715144 5.089838 4.354474 5.125940 5.093828 30 C 4.373483 4.400056 3.851707 4.424454 4.634587 31 C 3.677640 3.114001 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220393 6.637050 7.642811 33 H 1.081057 2.859019 3.599929 4.874423 5.924536 34 H 4.410038 2.664943 1.923682 2.471600 3.067168 35 H 4.907343 2.736547 2.168929 1.093389 2.154307 36 H 8.131557 5.747469 5.877197 4.951753 5.671779 37 H 8.624422 6.564682 6.820880 6.312932 7.046942 38 H 10.102325 8.352762 8.556908 8.275473 8.863715 39 H 8.643053 7.296978 6.939644 7.074881 7.214810 40 H 6.866497 5.155012 4.627433 4.613633 4.791169 41 H 4.043569 3.828278 2.726059 3.862698 3.817682 42 H 5.547872 6.138120 5.438361 6.176545 6.057202 43 H 5.015767 5.080937 4.701112 5.099686 5.347010 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089402 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882598 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740419 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028626 2.502869 3.717749 1.403200 22 C 5.979279 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206887 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486884 3.718497 1.402609 26 C 3.865302 6.247970 5.756491 10.291535 6.763583 27 C 4.872210 7.236516 6.551007 10.521237 7.366524 28 C 6.127007 8.529815 7.904014 11.855477 8.746311 29 C 6.579275 8.992526 8.553770 12.908697 9.547264 30 C 5.875334 8.224129 7.968029 12.731902 9.097778 31 C 4.534172 6.862467 6.616148 11.492466 7.770221 32 H 6.775217 7.952554 7.069769 8.922597 7.168509 33 H 5.731831 7.624301 7.225369 11.305271 8.091921 34 H 2.424963 4.174891 3.159768 7.100838 3.773438 35 H 2.119404 4.264480 4.333112 9.803025 5.702956 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829048 2.741554 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408586 40 H 3.784230 4.035143 2.687722 4.592601 2.152537 41 H 4.888305 7.131446 6.270169 9.754738 6.898846 42 H 7.643389 10.059170 9.630045 13.925767 10.617331 43 H 6.521596 8.786902 8.671808 13.628014 9.876388 44 H 3.380709 5.140479 5.009551 9.886038 6.131318 45 H 2.556095 3.926740 3.539923 8.133376 4.485723 46 H 2.767021 4.796521 4.187920 8.574005 5.084244 47 H 2.690502 4.482198 4.395347 9.435554 5.581935 48 H 3.436352 5.706919 5.403328 10.241735 6.526339 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036861 9.077972 9.032043 7.923392 6.713098 27 C 8.699040 9.606436 9.360530 8.138315 7.054118 28 C 10.082301 10.989705 10.719053 9.474687 8.415075 29 C 10.847263 11.854344 11.709786 10.519754 9.378718 30 C 10.332477 11.439679 11.458108 10.362628 9.132406 31 C 8.979023 10.110194 10.190368 9.147524 7.885503 32 H 7.943626 8.395261 8.128072 7.365122 6.854938 33 H 9.105229 10.071976 10.136114 9.237156 8.178850 34 H 5.104343 5.999791 5.847220 4.730703 3.536786 35 H 6.804391 8.074368 8.403292 7.546326 6.171304 36 H 2.932221 4.252799 5.275671 5.288828 4.291812 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248785 9.041555 8.664543 7.390563 6.407685 42 H 11.924359 12.920350 12.746741 11.536015 10.416955 43 H 11.065012 12.224412 12.325617 11.275715 10.012784 44 H 7.095794 8.254535 8.567906 7.791607 6.555221 45 H 5.426041 6.526876 6.826058 6.107611 4.917601 46 H 6.441026 7.428546 7.307735 6.150722 4.920185 47 H 6.779450 7.936118 8.091521 7.126706 5.814418 48 H 7.832109 8.935126 8.935177 7.822334 6.540119 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629890 5.619049 6.440054 7.202225 7.211417 33 H 3.172093 3.703065 4.116899 4.106676 3.623234 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059572 4.106497 36 H 7.302218 8.312807 9.601027 10.033281 9.220301 37 H 8.340923 9.144495 10.515085 11.166593 10.527325 38 H 10.056271 10.630389 12.016009 12.851368 12.390593 39 H 8.145722 8.175658 9.457378 10.594651 10.579501 40 H 5.894214 6.118600 7.456586 8.468941 8.314562 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744966 3.995997 4.936603 4.994403 4.058951 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324189 3.653532 4.732295 5.436895 5.220208 47 H 4.007458 4.726538 5.637325 5.957369 5.402896 48 H 2.666446 3.192165 3.926551 4.232582 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474608 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036655 4.986988 0.000000 35 H 2.835090 7.123749 4.777167 3.475618 0.000000 36 H 7.860571 8.756938 8.545816 5.217594 5.207686 37 H 9.150193 8.398894 9.278525 5.632666 6.818053 38 H 11.044898 9.150088 10.910368 7.023261 8.942720 39 H 9.442002 7.419381 9.515405 5.019775 8.084185 40 H 7.127359 6.491153 7.595193 2.753116 5.630438 41 H 3.369629 5.282290 4.264286 3.172369 4.523660 42 H 3.390745 7.983853 4.873777 6.933489 6.066397 43 H 2.136478 7.999721 4.121409 6.557029 4.578820 44 H 2.812319 5.156041 2.675532 3.644546 2.557505 45 H 4.109066 4.601949 3.786088 2.558158 3.022577 46 H 4.247110 7.425424 6.268202 2.646998 3.063004 47 H 4.426437 8.600800 6.839905 3.875612 2.512434 48 H 3.062676 7.887862 5.748540 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312346 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302769 4.960081 4.306718 0.000000 40 H 4.763963 4.301181 4.959073 2.472386 0.000000 41 H 8.208479 8.804970 10.087232 7.326287 5.427404 42 H 11.096038 12.249655 13.922748 11.569326 9.486846 43 H 9.734046 11.176876 13.144222 11.544625 9.236370 44 H 6.031442 7.107658 9.061860 8.306709 6.113759 45 H 4.832170 5.528368 7.345173 6.678938 4.606672 46 H 5.807450 6.876701 8.453536 6.377376 4.041525 47 H 5.372306 6.965119 8.864938 7.545336 5.158000 48 H 6.703056 8.112083 9.924217 8.087372 5.702727 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994782 4.537602 0.000000 45 H 4.566658 7.201652 6.089242 1.771889 0.000000 46 H 3.494571 6.391088 6.054793 4.766831 4.410026 47 H 4.896183 6.870494 5.981923 4.905972 4.824391 48 H 3.557189 5.128730 4.539439 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843498120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3014 2546. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1361 253. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000051 0.000000585 0.000000330 2 9 0.000000321 0.000001051 0.000000623 3 9 -0.000000340 0.000000406 -0.000000081 4 8 -0.000000061 -0.000000043 -0.000000146 5 7 0.000000512 -0.000000293 0.000000472 6 7 0.000000635 -0.000000451 0.000000215 7 7 0.000001170 -0.000000507 0.000000579 8 7 -0.000000109 0.000000047 -0.000000239 9 7 -0.000000443 -0.000001984 -0.000001113 10 6 0.000000856 -0.000000593 0.000000163 11 6 0.000000833 -0.000000115 0.000000548 12 6 0.000000498 0.000000220 0.000000336 13 6 -0.000000026 0.000000328 0.000000174 14 6 -0.000000176 0.000000571 0.000000129 15 6 -0.000000591 0.000000828 -0.000000042 16 6 -0.000000171 0.000000405 0.000000109 17 6 -0.000000154 0.000000231 0.000000027 18 6 -0.000000180 -0.000000061 -0.000000097 19 6 -0.000000416 -0.000001634 -0.000000967 20 6 -0.000000178 -0.000000511 -0.000000375 21 6 -0.000000099 -0.000000684 -0.000000271 22 6 -0.000000120 -0.000001090 -0.000000525 23 6 -0.000000262 -0.000001313 -0.000000696 24 6 -0.000000424 -0.000001097 -0.000000681 25 6 -0.000000376 -0.000000694 -0.000000587 26 6 0.000000002 0.000000532 0.000000224 27 6 -0.000000161 0.000000361 0.000000058 28 6 -0.000000243 0.000000620 0.000000070 29 6 -0.000000035 0.000000911 0.000000352 30 6 0.000000115 0.000001072 0.000000559 31 6 0.000000108 0.000000911 0.000000414 32 1 0.000000881 -0.000001056 0.000000177 33 1 0.000000801 0.000000248 0.000000600 34 1 -0.000000139 -0.000000150 -0.000000112 35 1 -0.000000011 0.000000879 0.000000350 36 1 -0.000000021 0.000000185 0.000000049 37 1 0.000000077 -0.000000540 -0.000000155 38 1 -0.000000049 -0.000001199 -0.000000511 39 1 -0.000000580 -0.000001253 -0.000000919 40 1 -0.000000465 -0.000000574 -0.000000563 41 1 -0.000000271 0.000000092 -0.000000124 42 1 -0.000000087 0.000001072 0.000000384 43 1 0.000000227 0.000001360 0.000000702 44 1 0.000000588 0.000000441 0.000000601 45 1 0.000000479 0.000000033 0.000000320 46 1 -0.000000688 0.000000520 -0.000000255 47 1 -0.000000689 0.000000978 -0.000000079 48 1 -0.000000595 0.000000956 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001984 RMS 0.000000585 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 0.000000037 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 62 DE= 1.82D-11 DEPred=-1.16D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00195 0.00255 0.00307 0.00398 0.00488 Eigenvalues --- 0.00797 0.00942 0.01223 0.01422 0.01625 Eigenvalues --- 0.01797 0.01918 0.02042 0.02068 0.02077 Eigenvalues --- 0.02129 0.02140 0.02164 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02231 Eigenvalues --- 0.02237 0.02253 0.02266 0.02300 0.02399 Eigenvalues --- 0.02480 0.02488 0.03097 0.04613 0.04634 Eigenvalues --- 0.04869 0.05099 0.05453 0.05540 0.05579 Eigenvalues --- 0.05771 0.06008 0.06471 0.06717 0.07105 Eigenvalues --- 0.07402 0.08531 0.08567 0.09833 0.12590 Eigenvalues --- 0.14998 0.15513 0.15819 0.15878 0.15952 Eigenvalues --- 0.15996 0.15999 0.16001 0.16004 0.16015 Eigenvalues --- 0.16021 0.16114 0.16178 0.16883 0.18473 Eigenvalues --- 0.18895 0.19279 0.20676 0.21994 0.22075 Eigenvalues --- 0.22287 0.22923 0.22966 0.23363 0.23803 Eigenvalues --- 0.23998 0.24608 0.24736 0.24826 0.24970 Eigenvalues --- 0.25079 0.25111 0.25812 0.26055 0.26673 Eigenvalues --- 0.27336 0.29122 0.29371 0.29470 0.31075 Eigenvalues --- 0.32375 0.33511 0.34420 0.34483 0.34523 Eigenvalues --- 0.34585 0.34694 0.34815 0.35243 0.35342 Eigenvalues --- 0.35414 0.35449 0.35471 0.35491 0.35568 Eigenvalues --- 0.35695 0.35965 0.36026 0.36377 0.36855 Eigenvalues --- 0.39648 0.40359 0.40957 0.41822 0.42338 Eigenvalues --- 0.42861 0.44050 0.45362 0.45684 0.46543 Eigenvalues --- 0.46699 0.46820 0.47437 0.47592 0.47703 Eigenvalues --- 0.47992 0.48437 0.49219 0.50873 0.51528 Eigenvalues --- 0.52232 0.53717 0.54194 0.56079 0.59210 Eigenvalues --- 0.63401 0.67536 1.25999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.50885361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94866516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 -0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 -0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A79 2.11917 -0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 -0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 -0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00000 -0.00000 3.11677 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 -0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00239 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 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.029518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979008 6.698545 2 9 0 -1.994853 10.816561 2.790160 3 9 0 2.389848 9.347507 -0.042771 4 8 0 1.083859 8.428608 4.478996 5 7 0 1.111223 11.213432 5.091374 6 7 0 2.123738 10.940272 5.942253 7 7 0 2.684232 12.647488 4.567204 8 7 0 -0.489079 7.380168 6.492153 9 7 0 3.766023 4.200588 11.973165 10 6 0 3.039608 11.825009 5.587940 11 6 0 1.462988 12.228896 4.281317 12 6 0 -0.109881 10.438926 5.113592 13 6 0 -0.053389 9.196322 4.181821 14 6 0 -1.352375 8.343996 4.379156 15 6 0 -1.368982 7.118757 3.455545 16 6 0 -1.474971 7.895324 5.809772 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863879 7.030632 7.772014 19 6 0 2.981161 4.682674 11.262831 20 6 0 0.123824 6.434242 8.682001 21 6 0 -0.110441 6.363672 10.063706 22 6 0 0.820122 5.787956 10.913041 23 6 0 2.016452 5.274530 10.390344 24 6 0 2.266087 5.346446 9.012746 25 6 0 1.325734 5.921563 8.172211 26 6 0 0.070942 9.646302 2.730033 27 6 0 1.187489 9.285897 1.973623 28 6 0 1.301708 9.710964 0.658684 29 6 0 0.337324 10.494430 0.043742 30 6 0 -0.781230 10.861123 0.785598 31 6 0 -0.893298 10.436211 2.099748 32 1 0 3.996165 11.881733 6.090277 33 1 0 0.807172 12.628759 3.520594 34 1 0 0.900366 7.982364 5.329519 35 1 0 -2.211016 8.978554 4.143422 36 1 0 -2.733789 7.069896 8.960446 37 1 0 -1.020544 6.777214 10.485570 38 1 0 0.630985 5.740813 11.980027 39 1 0 3.191157 4.949478 8.608510 40 1 0 1.514324 5.970449 7.105668 41 1 0 1.960581 8.673581 2.420553 42 1 0 0.460203 10.807768 -0.986857 43 1 0 -1.568151 11.472149 0.357352 44 1 0 -0.941383 11.088191 4.835024 45 1 0 -0.252766 10.114985 6.145850 46 1 0 -0.488809 6.497084 3.635189 47 1 0 -2.263942 6.518206 3.637247 48 1 0 -1.370874 7.426658 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926377 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795452 0.000000 5 N 5.446430 3.885975 5.610348 2.851490 0.000000 6 N 5.936386 5.187849 6.199050 3.087219 1.350480 7 N 7.632562 5.329542 5.677007 4.513084 2.192174 8 N 2.556075 5.270759 7.407015 2.761551 4.383727 9 N 9.349360 12.699857 13.144099 9.012920 10.177769 10 C 7.217038 5.847250 6.185880 4.073113 2.083092 11 C 6.596622 4.021804 5.278182 3.824265 1.345771 12 C 4.088695 3.015636 5.833345 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879175 2.439746 3.848407 15 C 3.715605 3.808964 5.597709 2.963037 5.059023 16 C 1.737351 4.233433 7.162256 2.933081 4.267826 17 C 1.714705 6.345605 9.526642 4.978048 5.926465 18 C 2.543279 6.358556 8.776418 4.073327 5.346277 19 C 8.189046 11.583240 12.244466 7.978233 9.177927 20 C 3.982950 7.642467 9.473311 4.750201 6.058730 21 C 4.699424 8.734054 10.830309 6.072833 7.052427 22 C 6.073968 9.959525 11.626017 6.959852 7.963186 23 C 6.764816 10.225823 11.206179 6.764760 8.010560 24 C 6.297196 9.316563 9.900818 5.608233 7.150692 25 C 4.981853 7.997110 8.964115 4.470304 6.127107 26 C 5.267686 2.375001 3.626988 2.359587 3.018942 27 C 6.424919 3.624495 2.348469 2.650015 3.666276 28 C 7.595266 4.078340 1.344689 4.035676 4.684275 29 C 7.843592 3.617407 2.352822 4.949385 5.156983 30 C 6.931108 2.343744 3.610120 4.799675 4.716483 31 C 5.610749 1.354533 4.068748 3.687877 3.684020 32 H 8.004065 6.922259 6.827652 4.796022 3.125272 33 H 6.778797 3.415983 5.095983 4.316985 2.136106 34 H 4.101051 4.781559 5.739658 0.977851 3.246686 35 H 2.845503 2.292665 6.231234 3.357268 4.114677 36 H 2.448742 7.256442 10.606464 6.041848 6.850016 37 H 4.423623 8.745566 11.361476 6.575298 7.302178 38 H 6.770360 10.821825 12.674759 7.980903 8.811000 39 H 7.122470 9.755540 9.738040 5.796373 7.478869 40 H 4.926282 7.377176 7.954322 3.623155 5.631051 41 H 6.561190 4.513804 2.589675 2.250742 3.782266 42 H 8.877063 4.504802 2.597535 5.993738 6.126441 43 H 7.373273 2.555470 4.509985 5.769250 5.445819 44 H 4.151686 2.316258 6.157919 3.361806 2.072340 45 H 3.496629 3.845482 6.772847 2.721917 2.044253 46 H 4.208789 4.651895 5.471651 2.629844 5.188884 47 H 3.463752 4.389285 6.573069 3.945371 5.962497 48 H 4.611292 3.468070 4.882075 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191971 11.285772 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971488 0.000000 11 C 2.203600 1.322266 5.675256 11.354392 2.087132 12 C 2.434560 3.603242 3.376422 10.049539 3.473545 13 C 3.298539 4.421949 2.970837 10.012507 4.295788 14 C 4.611646 5.903356 2.477700 10.051607 5.733073 15 C 5.743412 6.944868 3.172310 10.365029 6.792023 16 C 4.715926 6.436304 1.304995 8.894184 5.989412 17 C 6.035491 8.042900 2.306719 7.760583 7.351293 18 C 5.249682 7.376244 1.378657 6.862566 6.556938 19 C 8.258405 10.409508 6.486788 1.163181 9.122541 20 C 5.640051 7.879827 2.462897 5.393198 6.865521 21 C 6.551580 8.803867 3.732643 4.832384 7.731849 22 C 7.276985 9.528785 4.877848 3.510261 8.350379 23 C 7.204002 9.418885 5.089921 2.592233 8.186495 24 C 6.382717 8.558207 4.252100 3.510965 7.368813 25 C 5.549501 7.751107 2.871179 4.833634 6.668320 26 C 4.025752 4.383104 4.427475 11.346582 4.661263 27 C 4.400402 4.501911 5.182644 11.510867 4.789647 28 C 5.486623 5.080460 6.532143 12.823984 5.638000 29 C 6.179198 5.532210 7.208576 13.916880 6.309589 30 C 5.919138 5.431489 6.690827 13.791370 6.212115 31 C 4.911357 4.876147 5.366191 12.572853 5.437278 32 H 2.101011 2.151116 6.367339 9.677878 1.081925 33 H 3.232455 2.149209 6.169128 12.297757 3.147015 34 H 3.259033 5.052394 1.909166 8.164058 4.405571 35 H 5.086671 6.132220 3.322114 10.948006 6.144753 36 H 6.905422 8.931129 3.350740 7.717316 8.204694 37 H 6.918041 9.122091 4.073498 5.635882 8.121074 38 H 8.106627 10.337695 5.835992 3.492965 9.147551 39 H 6.643638 8.709104 4.891969 3.494597 7.511307 40 H 5.140433 7.238462 2.525338 5.647573 6.237456 41 H 4.191285 4.574245 4.924598 10.701386 4.596535 42 H 7.127234 6.259271 8.281616 14.917957 7.135549 43 H 6.715955 6.098118 7.452817 14.705649 6.979614 44 H 3.262331 3.955783 4.086574 10.979609 4.118018 45 H 2.523949 4.187082 2.766766 9.224334 3.751689 46 H 5.647111 6.983145 2.990331 9.638430 6.682047 47 H 6.642247 7.932046 3.470389 10.546059 7.752097 48 H 6.087277 6.954632 4.179379 11.327155 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969520 2.522641 1.504327 2.481264 17 C 7.214227 4.789525 4.817904 3.915590 4.672657 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391913 8.972298 8.928730 8.920190 9.263475 20 C 7.398473 5.368953 5.283191 4.933639 5.478400 21 C 8.385259 6.411812 6.528685 6.146397 6.769185 22 C 9.267079 7.491999 7.595347 7.344708 7.885268 23 C 9.273065 7.683514 7.629577 7.543540 7.934341 24 C 8.390442 6.839736 6.598436 6.599146 6.872940 25 C 7.412176 5.641162 5.343149 5.237148 5.562527 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750013 3.587764 2.534549 3.622799 3.664442 28 C 4.414687 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093824 30 C 4.373485 4.400056 3.851707 4.424454 4.634585 31 C 3.677642 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642811 33 H 1.081057 2.859020 3.599918 4.874420 5.924525 34 H 4.410023 2.664943 1.923682 2.471601 3.067171 35 H 4.907346 2.736546 2.168929 1.093389 2.154307 36 H 8.131572 5.747481 5.877201 4.951752 5.671773 37 H 8.624472 6.564723 6.820903 6.312940 7.046936 38 H 10.102356 8.352789 8.556923 8.275477 8.863712 39 H 8.642980 7.296941 6.939621 7.074876 7.214824 40 H 6.866422 5.154968 4.627403 4.613627 4.791186 41 H 4.043551 3.828278 2.726058 3.862696 3.817679 42 H 5.547868 6.138120 5.438361 6.176545 6.057199 43 H 5.015772 5.080937 4.701113 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732536 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291532 6.763582 27 C 4.872209 7.236516 6.551006 10.521232 7.366522 28 C 6.127006 8.529815 7.904013 11.855471 8.746310 29 C 6.579275 8.992528 8.553770 12.908693 9.547263 30 C 5.875335 8.224133 7.968030 12.731898 9.097779 31 C 4.534173 6.862471 6.616150 11.492463 7.770221 32 H 6.775210 7.952550 7.069756 8.922555 7.168488 33 H 5.731834 7.624318 7.225373 11.305252 8.091917 34 H 2.424963 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215959 6.607607 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888302 7.131444 6.270166 9.754732 6.898843 42 H 7.643389 10.059172 9.630046 13.925762 10.617330 43 H 6.521598 8.786907 8.671810 13.628011 9.876389 44 H 3.380717 5.140496 5.009561 9.886036 6.131324 45 H 2.556096 3.926752 3.539929 8.133374 4.485727 46 H 2.767020 4.796516 4.187920 8.574013 5.084248 47 H 2.690501 4.482190 4.395345 9.435561 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077980 9.032041 7.923378 6.713083 27 C 8.699050 9.606443 9.360526 8.138299 7.054102 28 C 10.082310 10.989712 10.719049 9.474672 8.415060 29 C 10.847273 11.854352 11.709782 10.519739 9.378703 30 C 10.332488 11.439688 11.458106 10.362614 9.132393 31 C 8.979035 10.110203 10.190367 9.147511 7.885490 32 H 7.943636 8.395262 8.128036 7.365051 6.854873 33 H 9.105254 10.071992 10.136099 9.237113 8.178810 34 H 5.104353 5.999799 5.847218 4.730689 3.536769 35 H 6.804395 8.074370 8.403292 7.546323 6.171300 36 H 2.932216 4.252797 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248793 9.041561 8.664538 7.390546 6.407667 42 H 11.924369 12.920357 12.746738 11.536001 10.416941 43 H 11.065025 12.224421 12.325615 11.275703 10.012772 44 H 7.095820 8.254555 8.567906 7.791589 6.555203 45 H 5.426067 6.526896 6.826058 6.107591 4.917579 46 H 6.441024 7.428546 7.307742 6.150735 4.920199 47 H 6.779441 7.936113 8.091528 7.126723 5.814435 48 H 7.832109 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629899 5.619063 6.440073 7.202244 7.211433 33 H 3.172077 3.703037 4.116870 4.106655 3.623225 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312808 9.601027 10.033283 9.220305 37 H 8.340945 9.144514 10.515105 11.166614 10.527347 38 H 10.056286 10.630402 12.016022 12.851382 12.390608 39 H 8.145698 8.175632 9.457352 10.594627 10.579479 40 H 5.894186 6.118570 7.456558 8.468916 8.314538 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437674 46 H 3.324185 3.653527 4.732289 5.436889 5.220203 47 H 4.007456 4.726535 5.637322 5.957367 5.402894 48 H 2.666444 3.192164 3.926548 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474620 0.000000 33 H 3.117318 4.163051 0.000000 34 H 4.435089 5.036646 4.986971 0.000000 35 H 2.835092 7.123748 4.777172 3.475618 0.000000 36 H 7.860576 8.756936 8.545838 5.217596 5.207685 37 H 9.150216 8.398934 9.278578 5.632685 6.818062 38 H 11.044914 9.150109 10.910401 7.023274 8.942725 39 H 9.441980 7.419278 9.515337 5.019751 8.084179 40 H 7.127335 6.491057 7.595124 2.753080 5.630431 41 H 3.369629 5.282302 4.264256 3.172368 4.523660 42 H 3.390745 7.983874 4.873757 6.933488 6.066399 43 H 2.136478 7.999738 4.121408 6.557029 4.578822 44 H 2.812317 5.156041 2.675542 3.644548 2.557509 45 H 4.109065 4.601945 3.786093 2.558159 3.022572 46 H 4.247107 7.425422 6.268185 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887866 5.748527 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312331 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302778 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208477 8.804987 10.087244 7.326259 5.427372 42 H 11.096040 12.249676 13.922762 11.569302 9.486821 43 H 9.734052 11.176899 13.144238 11.544603 9.236348 44 H 6.031460 7.107704 9.061891 8.306677 6.113722 45 H 4.832183 5.528414 7.345203 6.678904 4.606629 46 H 5.807444 6.876695 8.453533 6.377394 4.041548 47 H 5.372296 6.965102 8.864927 7.545361 5.158030 48 H 6.703050 8.112080 9.924215 8.087384 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994780 4.537600 0.000000 45 H 4.566660 7.201652 6.089240 1.771889 0.000000 46 H 3.494565 6.391082 6.054789 4.766833 4.410028 47 H 4.896179 6.870491 5.981922 4.905976 4.824390 48 H 3.557188 5.128726 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293910 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846397947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2939 2803. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3108 758. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 0.000000640 0.000000224 2 9 0.000000304 0.000001042 0.000000635 3 9 -0.000000367 0.000000434 -0.000000080 4 8 -0.000000125 -0.000000020 -0.000000176 5 7 0.000000668 0.000000025 0.000000244 6 7 0.000000814 -0.000000656 0.000000370 7 7 0.000000750 -0.000000476 0.000000379 8 7 -0.000000250 0.000000052 -0.000000105 9 7 -0.000000391 -0.000002020 -0.000001064 10 6 0.000000819 -0.000000765 0.000000310 11 6 0.000000876 0.000000019 0.000000520 12 6 0.000000421 0.000000047 0.000000363 13 6 0.000000103 0.000000393 0.000000132 14 6 -0.000000146 0.000000577 0.000000182 15 6 -0.000000555 0.000000756 -0.000000062 16 6 -0.000000094 0.000000417 0.000000017 17 6 -0.000000015 0.000000234 -0.000000007 18 6 -0.000000137 -0.000000177 0.000000010 19 6 -0.000000568 -0.000001555 -0.000001106 20 6 -0.000000198 -0.000000479 -0.000000316 21 6 -0.000000060 -0.000000673 -0.000000360 22 6 0.000000055 -0.000001114 -0.000000591 23 6 -0.000000303 -0.000001294 -0.000000657 24 6 -0.000000505 -0.000001113 -0.000000634 25 6 -0.000000332 -0.000000761 -0.000000503 26 6 0.000000029 0.000000527 0.000000216 27 6 -0.000000144 0.000000386 0.000000008 28 6 -0.000000208 0.000000549 0.000000171 29 6 -0.000000042 0.000000939 0.000000311 30 6 0.000000123 0.000001090 0.000000477 31 6 0.000000111 0.000000904 0.000000492 32 1 0.000000937 -0.000001039 0.000000205 33 1 0.000000876 0.000000188 0.000000709 34 1 -0.000000199 -0.000000129 -0.000000065 35 1 -0.000000020 0.000000898 0.000000332 36 1 0.000000020 0.000000171 0.000000095 37 1 0.000000068 -0.000000476 -0.000000159 38 1 -0.000000032 -0.000001167 -0.000000529 39 1 -0.000000624 -0.000001282 -0.000000910 40 1 -0.000000506 -0.000000603 -0.000000581 41 1 -0.000000291 0.000000126 -0.000000154 42 1 -0.000000086 0.000001072 0.000000381 43 1 0.000000211 0.000001363 0.000000704 44 1 0.000000594 0.000000436 0.000000534 45 1 0.000000474 0.000000049 0.000000382 46 1 -0.000000716 0.000000532 -0.000000268 47 1 -0.000000710 0.000000968 -0.000000077 48 1 -0.000000598 0.000000963 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000050 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 63 DE= -2.86D-11 DEPred=-1.03D-11 R= 2.78D+00 Trust test= 2.78D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00193 0.00270 0.00301 0.00396 0.00450 Eigenvalues --- 0.00804 0.00948 0.01247 0.01416 0.01627 Eigenvalues --- 0.01797 0.01918 0.02043 0.02068 0.02079 Eigenvalues --- 0.02128 0.02141 0.02164 0.02175 0.02186 Eigenvalues --- 0.02192 0.02202 0.02209 0.02228 0.02231 Eigenvalues --- 0.02239 0.02254 0.02266 0.02300 0.02403 Eigenvalues --- 0.02480 0.02489 0.03102 0.04623 0.04633 Eigenvalues --- 0.04910 0.05099 0.05443 0.05539 0.05581 Eigenvalues --- 0.05730 0.06025 0.06517 0.06717 0.07099 Eigenvalues --- 0.07401 0.08535 0.08569 0.09853 0.12588 Eigenvalues --- 0.14994 0.15521 0.15827 0.15877 0.15954 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16021 0.16118 0.16173 0.16875 0.18529 Eigenvalues --- 0.18946 0.19270 0.20718 0.22008 0.22108 Eigenvalues --- 0.22366 0.22955 0.22988 0.23348 0.23798 Eigenvalues --- 0.23997 0.24613 0.24741 0.24825 0.24969 Eigenvalues --- 0.25079 0.25110 0.25808 0.26065 0.26649 Eigenvalues --- 0.27344 0.29121 0.29352 0.29465 0.31070 Eigenvalues --- 0.32395 0.33503 0.34437 0.34489 0.34526 Eigenvalues --- 0.34609 0.34692 0.34815 0.35255 0.35345 Eigenvalues --- 0.35414 0.35448 0.35471 0.35492 0.35573 Eigenvalues --- 0.35697 0.35965 0.36017 0.36383 0.36861 Eigenvalues --- 0.39658 0.40381 0.40900 0.41808 0.42347 Eigenvalues --- 0.42883 0.44081 0.45361 0.45844 0.46558 Eigenvalues --- 0.46731 0.46822 0.47448 0.47585 0.47716 Eigenvalues --- 0.47991 0.48415 0.49232 0.50868 0.51566 Eigenvalues --- 0.52320 0.53738 0.54194 0.56068 0.59224 Eigenvalues --- 0.63378 0.67577 1.25999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.77733928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93152432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.015563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965421 7.979020 6.698546 2 9 0 -1.994854 10.816550 2.790158 3 9 0 2.389863 9.347525 -0.042764 4 8 0 1.083866 8.428609 4.478998 5 7 0 1.111211 11.213440 5.091373 6 7 0 2.123738 10.940280 5.942236 7 7 0 2.684193 12.647528 4.567209 8 7 0 -0.489076 7.380158 6.492149 9 7 0 3.766008 4.200558 11.973163 10 6 0 3.039592 11.825037 5.587928 11 6 0 1.462952 12.228924 4.281329 12 6 0 -0.109885 10.438921 5.113594 13 6 0 -0.053384 9.196319 4.181821 14 6 0 -1.352367 8.343987 4.379152 15 6 0 -1.368965 7.118746 3.455543 16 6 0 -1.474966 7.895318 5.809768 17 6 0 -2.183584 7.277636 8.053907 18 6 0 -0.863875 7.030633 7.772014 19 6 0 2.981150 4.682650 11.262829 20 6 0 0.123826 6.434239 8.682000 21 6 0 -0.110415 6.363722 10.063712 22 6 0 0.820144 5.788001 10.913048 23 6 0 2.016445 5.274514 10.390343 24 6 0 2.266056 5.346377 9.012738 25 6 0 1.325707 5.921501 8.172203 26 6 0 0.070948 9.646302 2.730034 27 6 0 1.187499 9.285905 1.973626 28 6 0 1.301720 9.710974 0.658688 29 6 0 0.337332 10.494435 0.043745 30 6 0 -0.781226 10.861121 0.785599 31 6 0 -0.893294 10.436206 2.099748 32 1 0 3.996154 11.881766 6.090255 33 1 0 0.807122 12.628789 3.520619 34 1 0 0.900372 7.982361 5.329519 35 1 0 -2.211011 8.978540 4.143413 36 1 0 -2.733779 7.069917 8.960452 37 1 0 -1.020494 6.777314 10.485580 38 1 0 0.631028 5.740900 11.980039 39 1 0 3.191103 4.949362 8.608497 40 1 0 1.514277 5.970348 7.105654 41 1 0 1.960593 8.673592 2.420558 42 1 0 0.460213 10.807775 -0.986853 43 1 0 -1.568150 11.472143 0.357352 44 1 0 -0.941394 11.088178 4.835028 45 1 0 -0.252764 10.114977 6.145852 46 1 0 -0.488791 6.497076 3.635193 47 1 0 -2.263924 6.518192 3.637242 48 1 0 -1.370853 7.426646 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926365 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639531 4.246522 4.795453 0.000000 5 N 5.446413 3.885968 5.610343 2.851497 0.000000 6 N 5.936381 5.187842 6.199025 3.087214 1.350480 7 N 7.632542 5.329528 5.677016 4.513104 2.192174 8 N 2.556075 5.270759 7.407018 2.761553 4.383737 9 N 9.349358 12.699860 13.144107 9.012925 10.177794 10 C 7.217028 5.847239 6.185863 4.073121 2.083091 11 C 6.596598 4.021792 5.278201 3.824287 1.345771 12 C 4.088676 3.015636 5.833345 2.422624 1.446184 13 C 4.036791 2.886378 4.882565 1.403933 2.500469 14 C 2.848637 3.008531 5.879177 2.439746 3.848407 15 C 3.715616 3.808967 5.597714 2.963035 5.059024 16 C 1.737351 4.233430 7.162258 2.933081 4.267826 17 C 1.714705 6.345596 9.526643 4.978046 5.926452 18 C 2.543279 6.358551 8.776420 4.073326 5.346277 19 C 8.189044 11.583242 12.244473 7.978237 9.177950 20 C 3.982949 7.642464 9.473314 4.750202 6.058738 21 C 4.699425 8.734036 10.830297 6.072816 7.052397 22 C 6.073969 9.959511 11.626007 6.959839 7.963166 23 C 6.764814 10.225824 11.206185 6.764763 8.010579 24 C 6.297194 9.316579 9.900840 5.608256 7.150749 25 C 4.981850 7.997127 8.964137 4.470329 6.127164 26 C 5.267680 2.375001 3.626988 2.359587 3.018938 27 C 6.424917 3.624495 2.348469 2.650016 3.666272 28 C 7.595264 4.078340 1.344689 4.035677 4.684270 29 C 7.843588 3.617407 2.352822 4.949386 5.156976 30 C 6.931101 2.343744 3.610120 4.799675 4.716475 31 C 5.610741 1.354533 4.068747 3.687877 3.684013 32 H 8.004060 6.922247 6.827626 4.796026 3.125272 33 H 6.778765 3.415970 5.096025 4.317012 2.136106 34 H 4.101049 4.781559 5.739659 0.977851 3.246696 35 H 2.845501 2.292663 6.231233 3.357268 4.114676 36 H 2.448743 7.256431 10.606465 6.041844 6.850001 37 H 4.423626 8.745531 11.361450 6.575267 7.302113 38 H 6.770362 10.821802 12.674741 7.980881 8.810959 39 H 7.122467 9.755568 9.738077 5.796410 7.478957 40 H 4.926276 7.377207 7.954361 3.623207 5.631147 41 H 6.561191 4.513805 2.589674 2.250743 3.782265 42 H 8.877059 4.504802 2.597535 5.993739 6.126434 43 H 7.373264 2.555470 4.509985 5.769251 5.445811 44 H 4.151656 2.316258 6.157922 3.361806 2.072339 45 H 3.496612 3.845486 6.772845 2.721914 2.044254 46 H 4.208799 4.651899 5.471661 2.629843 5.188888 47 H 3.463770 4.389286 6.573074 3.945369 5.962498 48 H 4.611302 3.468075 4.882078 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450132 6.443619 0.000000 9 N 9.192007 11.285822 7.632634 0.000000 10 C 1.321785 1.358185 5.746831 9.971539 0.000000 11 C 2.203600 1.322266 5.675268 11.354428 2.087132 12 C 2.434560 3.603242 3.376423 10.049548 3.473545 13 C 3.298534 4.421956 2.970839 10.012512 4.295788 14 C 4.611647 5.903360 2.477700 10.051605 5.733075 15 C 5.743408 6.944877 3.172304 10.365019 6.792025 16 C 4.715932 6.436308 1.304995 8.894183 5.989418 17 C 6.035490 8.042888 2.306719 7.760581 7.351291 18 C 5.249692 7.376250 1.378657 6.862564 6.556950 19 C 8.258438 10.409553 6.486787 1.163181 9.122588 20 C 5.640069 7.879845 2.462897 5.393197 6.865543 21 C 6.551557 8.803840 3.732638 4.832384 7.731827 22 C 7.276972 9.528770 4.877844 3.510261 8.350369 23 C 7.204032 9.418923 5.089920 2.592233 8.186536 24 C 6.382789 8.558293 4.252104 3.510964 7.368902 25 C 5.549572 7.751187 2.871184 4.833633 6.668404 26 C 4.025738 4.383106 4.427476 11.346586 4.661254 27 C 4.400382 4.501919 5.182646 11.510873 4.789636 28 C 5.486600 5.080464 6.532145 12.823991 5.637984 29 C 6.179177 5.532206 7.208578 13.916886 6.309570 30 C 5.919121 5.431479 6.690828 13.791375 6.212097 31 C 4.911343 4.876139 5.366192 12.572857 5.437264 32 H 2.101011 2.151116 6.367361 9.677940 1.081925 33 H 3.232455 2.149209 6.169137 12.297787 3.147015 34 H 3.259039 5.052417 1.909168 8.164062 4.405587 35 H 5.086672 6.132218 3.322115 10.948006 6.144753 36 H 6.905420 8.931111 3.350740 7.717311 8.204688 37 H 6.917981 9.122019 4.073489 5.635883 8.121010 38 H 8.106591 10.337652 5.835987 3.492965 9.147513 39 H 6.643743 8.709232 4.891974 3.494596 7.511438 40 H 5.140546 7.238587 2.525347 5.647573 6.237585 41 H 4.191266 4.574262 4.924602 10.701393 4.596528 42 H 7.127212 6.259264 8.281618 14.917963 7.135528 43 H 6.715940 6.098102 7.452817 14.705654 6.979595 44 H 3.262333 3.955778 4.086570 10.979613 4.118017 45 H 2.523955 4.187081 2.766767 9.224339 3.751691 46 H 5.647107 6.983161 2.990323 9.638415 6.682052 47 H 6.642247 7.932053 3.470384 10.546046 7.752100 48 H 6.087269 6.954639 4.179374 11.327143 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392030 1.554173 0.000000 14 C 4.798784 2.543996 1.566131 0.000000 15 C 5.900473 3.918925 2.564087 1.534452 0.000000 16 C 5.454138 2.969515 2.522640 1.504326 2.481265 17 C 7.214210 4.789509 4.817898 3.915590 4.672665 18 C 6.679912 4.387724 4.270430 3.670836 4.346815 19 C 10.391945 8.972305 8.928733 8.920189 9.263465 20 C 7.398483 5.368951 5.283191 4.933638 5.478396 21 C 8.385227 6.411780 6.528668 6.146391 6.769188 22 C 9.267059 7.491975 7.595334 7.344703 7.885268 23 C 9.273091 7.683519 7.629580 7.543539 7.934333 24 C 8.390510 6.839768 6.598456 6.599149 6.872924 25 C 7.412241 5.641197 5.343171 5.237151 5.562511 26 C 3.318753 2.518393 1.525001 2.538000 2.998041 27 C 3.750030 3.587763 2.534549 3.622800 3.664446 28 C 4.414701 4.729558 3.809677 4.770187 4.655599 29 C 4.715145 5.089838 4.354474 5.125941 5.093829 30 C 4.373482 4.400056 3.851707 4.424454 4.634589 31 C 3.677639 3.114001 2.564722 3.127909 3.615243 32 H 3.132067 4.460407 5.220393 6.637051 7.642812 33 H 1.081057 2.859019 3.599932 4.874424 5.924539 34 H 4.410044 2.664945 1.923682 2.471599 3.067166 35 H 4.907343 2.736547 2.168930 1.093389 2.154307 36 H 8.131549 5.747463 5.877194 4.951753 5.671782 37 H 8.624401 6.564664 6.820870 6.312929 7.046944 38 H 10.102312 8.352750 8.556901 8.275470 8.863716 39 H 8.643085 7.296995 6.939654 7.074882 7.214803 40 H 6.866529 5.155032 4.627446 4.613635 4.791160 41 H 4.043575 3.828278 2.726059 3.862698 3.817683 42 H 5.547872 6.138120 5.438361 6.176545 6.057204 43 H 5.015764 5.080937 4.701112 5.099686 5.347011 44 H 2.718228 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732538 4.178644 46 H 6.089406 4.226983 2.788242 2.170327 1.092454 47 H 6.849592 4.710797 3.515027 2.171380 1.092991 48 H 5.882600 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433070 0.000000 18 C 2.229690 1.371898 0.000000 19 C 7.740418 6.611021 5.699388 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722692 3.028628 2.502869 3.717748 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424882 23 C 6.327734 5.206887 4.270344 1.429052 2.800965 24 C 5.545391 4.944533 3.764649 2.452509 2.425280 25 C 4.161829 3.764069 2.486884 3.718496 1.402609 26 C 3.865302 6.247969 5.756490 10.291536 6.763583 27 C 4.872210 7.236515 6.551006 10.521237 7.366525 28 C 6.127007 8.529814 7.904013 11.855477 8.746312 29 C 6.579275 8.992525 8.553769 12.908698 9.547264 30 C 5.875334 8.224128 7.968028 12.731902 9.097778 31 C 4.534171 6.862465 6.616147 11.492467 7.770221 32 H 6.775219 7.952554 7.069773 8.922613 7.168517 33 H 5.731830 7.624294 7.225368 11.305279 8.091922 34 H 2.424963 4.174890 3.159768 7.100838 3.773439 35 H 2.119404 4.264480 4.333112 9.803024 5.702956 36 H 3.491805 1.080595 2.215958 6.607602 2.940668 37 H 4.829047 2.741557 2.729861 4.583109 2.163346 38 H 6.866511 5.069331 4.648185 2.675323 3.408084 39 H 6.187385 5.883510 4.634031 2.675948 3.408585 40 H 3.784231 4.035140 2.687721 4.592601 2.152537 41 H 4.888305 7.131446 6.270169 9.754738 6.898847 42 H 7.643389 10.059169 9.630045 13.925768 10.617331 43 H 6.521596 8.786900 8.671807 13.628015 9.876388 44 H 3.380706 5.140472 5.009547 9.886039 6.131316 45 H 2.556094 3.926734 3.539920 8.133377 4.485722 46 H 2.767020 4.796523 4.187919 8.574000 5.084242 47 H 2.690502 4.482203 4.395347 9.435550 5.581934 48 H 3.436352 5.706921 5.403328 10.241731 6.526337 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790547 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036856 9.077968 9.032044 7.923397 6.713104 27 C 8.699036 9.606432 9.360530 8.138321 7.054124 28 C 10.082296 10.989701 10.719054 9.474693 8.415081 29 C 10.847259 11.854340 11.709786 10.519759 9.378723 30 C 10.332472 11.439675 11.458109 10.362633 9.132411 31 C 8.979018 10.110190 10.190369 9.147529 7.885508 32 H 7.943619 8.395258 8.128086 7.365152 6.854966 33 H 9.105219 10.071969 10.136120 9.237174 8.178868 34 H 5.104338 5.999787 5.847221 4.730709 3.536793 35 H 6.804390 8.074366 8.403292 7.546328 6.171305 36 H 2.932224 4.252800 5.275670 5.288825 4.291809 37 H 1.085023 2.132937 3.389761 3.875340 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248781 9.041551 8.664544 7.390569 6.407691 42 H 11.924354 12.920346 12.746742 11.536021 10.416961 43 H 11.065008 12.224408 12.325617 11.275720 10.012789 44 H 7.095784 8.254527 8.567906 7.791616 6.555229 45 H 5.426030 6.526868 6.826059 6.107621 4.917612 46 H 6.441026 7.428544 7.307730 6.150714 4.920178 47 H 6.779453 7.936120 8.091518 7.126698 5.814410 48 H 7.832109 8.935124 8.935173 7.822329 6.540114 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629887 5.619045 6.440049 7.202219 7.211412 33 H 3.172098 3.703073 4.116907 4.106681 3.623236 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766023 4.043799 5.001904 5.059572 4.106496 36 H 7.302216 8.312807 9.601026 10.033280 9.220299 37 H 8.340913 9.144486 10.515077 11.166584 10.527315 38 H 10.056265 10.630382 12.016002 12.851361 12.390587 39 H 8.145731 8.175668 9.457388 10.594660 10.579510 40 H 5.894225 6.118612 7.456597 8.468951 8.314572 41 H 2.147720 1.082751 2.148129 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744967 3.995998 4.936605 4.994404 4.058952 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324191 3.653535 4.732298 5.436898 5.220210 47 H 4.007458 4.726539 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926551 4.232583 3.843515 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117325 4.163051 0.000000 34 H 4.435089 5.036660 4.986994 0.000000 35 H 2.835090 7.123750 4.777166 3.475618 0.000000 36 H 7.860569 8.756936 8.545807 5.217593 5.207686 37 H 9.150183 8.398874 9.278503 5.632658 6.818050 38 H 11.044891 9.150076 10.910354 7.023256 8.942718 39 H 9.442011 7.419426 9.515433 5.019784 8.084187 40 H 7.127369 6.491195 7.595221 2.753132 5.630441 41 H 3.369629 5.282288 4.264296 3.172369 4.523660 42 H 3.390745 7.983846 4.873782 6.933488 6.066397 43 H 2.136478 7.999716 4.121409 6.557029 4.578819 44 H 2.812320 5.156041 2.675530 3.644547 2.557505 45 H 4.109067 4.601949 3.786087 2.558158 3.022579 46 H 4.247112 7.425426 6.268208 2.646996 3.063004 47 H 4.426437 8.600801 6.839907 3.875611 2.512434 48 H 3.062677 7.887861 5.748544 3.742686 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312353 0.000000 38 H 4.712337 2.456642 0.000000 39 H 6.302766 4.960081 4.306718 0.000000 40 H 4.763959 4.301181 4.959073 2.472386 0.000000 41 H 8.208479 8.804961 10.087226 7.326298 5.427417 42 H 11.096037 12.249646 13.922741 11.569335 9.486856 43 H 9.734044 11.176867 13.144216 11.544634 9.236379 44 H 6.031433 7.107639 9.061848 8.306724 6.113776 45 H 4.832163 5.528349 7.345160 6.678953 4.606691 46 H 5.807452 6.876703 8.453536 6.377366 4.041513 47 H 5.372311 6.965127 8.864942 7.545325 5.157986 48 H 6.703059 8.112085 9.924217 8.087365 5.702720 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994784 4.537603 0.000000 45 H 4.566657 7.201652 6.089243 1.771889 0.000000 46 H 3.494573 6.391091 6.054796 4.766831 4.410026 47 H 4.896183 6.870495 5.981924 4.905971 4.824392 48 H 3.557188 5.128731 4.539441 4.414295 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722097 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1842725396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2849 2421. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2409 569. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000015 0.000000573 0.000000371 2 9 0.000000357 0.000001032 0.000000604 3 9 -0.000000304 0.000000393 -0.000000108 4 8 -0.000000051 -0.000000058 -0.000000194 5 7 0.000000607 -0.000000248 0.000000529 6 7 0.000000549 -0.000000415 0.000000181 7 7 0.000001228 -0.000000417 0.000000455 8 7 -0.000000145 0.000000054 -0.000000214 9 7 -0.000000474 -0.000001974 -0.000001142 10 6 0.000000794 -0.000000717 0.000000237 11 6 0.000000683 -0.000000233 0.000000593 12 6 0.000000609 0.000000216 0.000000298 13 6 -0.000000013 0.000000420 0.000000182 14 6 -0.000000172 0.000000487 0.000000105 15 6 -0.000000603 0.000000854 -0.000000036 16 6 -0.000000132 0.000000392 0.000000174 17 6 -0.000000112 0.000000263 -0.000000024 18 6 -0.000000150 -0.000000083 -0.000000101 19 6 -0.000000250 -0.000001716 -0.000000822 20 6 -0.000000196 -0.000000487 -0.000000433 21 6 -0.000000106 -0.000000676 -0.000000297 22 6 -0.000000206 -0.000001048 -0.000000505 23 6 -0.000000302 -0.000001299 -0.000000711 24 6 -0.000000440 -0.000001067 -0.000000801 25 6 -0.000000393 -0.000000680 -0.000000595 26 6 0.000000016 0.000000515 0.000000216 27 6 -0.000000150 0.000000343 0.000000075 28 6 -0.000000301 0.000000643 0.000000082 29 6 -0.000000014 0.000000907 0.000000331 30 6 0.000000105 0.000001063 0.000000609 31 6 0.000000060 0.000000944 0.000000394 32 1 0.000000923 -0.000001040 0.000000191 33 1 0.000000826 0.000000276 0.000000605 34 1 -0.000000156 -0.000000162 -0.000000056 35 1 -0.000000010 0.000000905 0.000000346 36 1 -0.000000037 0.000000175 0.000000056 37 1 0.000000073 -0.000000559 -0.000000150 38 1 -0.000000054 -0.000001213 -0.000000499 39 1 -0.000000562 -0.000001251 -0.000000916 40 1 -0.000000456 -0.000000574 -0.000000541 41 1 -0.000000286 0.000000097 -0.000000120 42 1 -0.000000087 0.000001073 0.000000382 43 1 0.000000228 0.000001361 0.000000698 44 1 0.000000591 0.000000437 0.000000612 45 1 0.000000469 0.000000049 0.000000303 46 1 -0.000000684 0.000000528 -0.000000253 47 1 -0.000000690 0.000000967 -0.000000086 48 1 -0.000000595 0.000000951 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001974 RMS 0.000000586 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 0.000000050 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= 1.68D-11 DEPred=-2.02D-11 R=-8.35D-01 Trust test=-8.35D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00195 0.00254 0.00307 0.00398 0.00491 Eigenvalues --- 0.00796 0.00942 0.01220 0.01426 0.01625 Eigenvalues --- 0.01797 0.01918 0.02042 0.02068 0.02077 Eigenvalues --- 0.02129 0.02140 0.02164 0.02175 0.02185 Eigenvalues --- 0.02192 0.02202 0.02208 0.02228 0.02232 Eigenvalues --- 0.02238 0.02253 0.02266 0.02300 0.02399 Eigenvalues --- 0.02480 0.02489 0.03097 0.04612 0.04635 Eigenvalues --- 0.04868 0.05098 0.05453 0.05541 0.05578 Eigenvalues --- 0.05771 0.06012 0.06476 0.06719 0.07109 Eigenvalues --- 0.07402 0.08529 0.08569 0.09832 0.12589 Eigenvalues --- 0.14993 0.15512 0.15809 0.15876 0.15953 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16021 0.16116 0.16181 0.16887 0.18483 Eigenvalues --- 0.18894 0.19281 0.20653 0.21991 0.22067 Eigenvalues --- 0.22285 0.22922 0.22967 0.23363 0.23799 Eigenvalues --- 0.23997 0.24601 0.24736 0.24824 0.24972 Eigenvalues --- 0.25078 0.25112 0.25814 0.26067 0.26654 Eigenvalues --- 0.27333 0.29128 0.29376 0.29472 0.31079 Eigenvalues --- 0.32364 0.33514 0.34416 0.34482 0.34522 Eigenvalues --- 0.34583 0.34693 0.34814 0.35248 0.35343 Eigenvalues --- 0.35414 0.35445 0.35471 0.35491 0.35572 Eigenvalues --- 0.35696 0.35965 0.36030 0.36368 0.36861 Eigenvalues --- 0.39650 0.40365 0.40937 0.41815 0.42338 Eigenvalues --- 0.42852 0.44052 0.45362 0.45651 0.46547 Eigenvalues --- 0.46706 0.46820 0.47443 0.47594 0.47714 Eigenvalues --- 0.47992 0.48420 0.49190 0.50830 0.51503 Eigenvalues --- 0.52229 0.53720 0.54184 0.56088 0.59214 Eigenvalues --- 0.63446 0.67527 1.25976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-5.33053365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95092025D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 -0.00000 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0.00000 2.09555 A59 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 -0.00000 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0.00000 0.00000 0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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=-2.260143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979009 6.698545 2 9 0 -1.994853 10.816561 2.790160 3 9 0 2.389847 9.347506 -0.042772 4 8 0 1.083859 8.428609 4.478996 5 7 0 1.111224 11.213432 5.091374 6 7 0 2.123737 10.940272 5.942254 7 7 0 2.684234 12.647487 4.567204 8 7 0 -0.489079 7.380168 6.492153 9 7 0 3.766023 4.200589 11.973165 10 6 0 3.039608 11.825008 5.587941 11 6 0 1.462990 12.228895 4.281316 12 6 0 -0.109882 10.438927 5.113591 13 6 0 -0.053389 9.196322 4.181821 14 6 0 -1.352375 8.343996 4.379156 15 6 0 -1.368982 7.118757 3.455545 16 6 0 -1.474971 7.895324 5.809772 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863879 7.030633 7.772014 19 6 0 2.981161 4.682675 11.262831 20 6 0 0.123824 6.434242 8.682000 21 6 0 -0.110441 6.363670 10.063706 22 6 0 0.820121 5.787955 10.913041 23 6 0 2.016452 5.274531 10.390344 24 6 0 2.266088 5.346448 9.012747 25 6 0 1.325735 5.921565 8.172211 26 6 0 0.070942 9.646302 2.730033 27 6 0 1.187488 9.285897 1.973622 28 6 0 1.301708 9.710963 0.658683 29 6 0 0.337323 10.494429 0.043741 30 6 0 -0.781231 10.861123 0.785598 31 6 0 -0.893298 10.436211 2.099748 32 1 0 3.996165 11.881732 6.090279 33 1 0 0.807175 12.628758 3.520592 34 1 0 0.900366 7.982365 5.329519 35 1 0 -2.211016 8.978554 4.143422 36 1 0 -2.733789 7.069897 8.960446 37 1 0 -1.020546 6.777211 10.485569 38 1 0 0.630984 5.740810 11.980027 39 1 0 3.191159 4.949481 8.608511 40 1 0 1.514325 5.970452 7.105668 41 1 0 1.960580 8.673580 2.420553 42 1 0 0.460203 10.807767 -0.986857 43 1 0 -1.568152 11.472149 0.357352 44 1 0 -0.941383 11.088192 4.835024 45 1 0 -0.252766 10.114985 6.145850 46 1 0 -0.488809 6.497084 3.635189 47 1 0 -2.263942 6.518206 3.637247 48 1 0 -1.370874 7.426658 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926378 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795452 0.000000 5 N 5.446429 3.885975 5.610348 2.851490 0.000000 6 N 5.936385 5.187850 6.199052 3.087219 1.350480 7 N 7.632562 5.329543 5.677008 4.513082 2.192174 8 N 2.556075 5.270759 7.407015 2.761551 4.383726 9 N 9.349360 12.699857 13.144099 9.012920 10.177768 10 C 7.217037 5.847251 6.185882 4.073112 2.083092 11 C 6.596623 4.021804 5.278182 3.824264 1.345771 12 C 4.088695 3.015636 5.833346 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879175 2.439746 3.848407 15 C 3.715605 3.808964 5.597708 2.963038 5.059023 16 C 1.737351 4.233433 7.162256 2.933081 4.267825 17 C 1.714705 6.345605 9.526642 4.978048 5.926465 18 C 2.543279 6.358556 8.776418 4.073327 5.346276 19 C 8.189046 11.583239 12.244466 7.978233 9.177926 20 C 3.982950 7.642467 9.473311 4.750201 6.058730 21 C 4.699424 8.734055 10.830309 6.072834 7.052428 22 C 6.073968 9.959526 11.626017 6.959852 7.963187 23 C 6.764816 10.225824 11.206179 6.764760 8.010560 24 C 6.297196 9.316563 9.900818 5.608233 7.150690 25 C 4.981853 7.997110 8.964114 4.470303 6.127106 26 C 5.267685 2.375001 3.626988 2.359587 3.018943 27 C 6.424918 3.624495 2.348469 2.650015 3.666276 28 C 7.595266 4.078340 1.344689 4.035676 4.684276 29 C 7.843592 3.617407 2.352822 4.949385 5.156984 30 C 6.931108 2.343744 3.610120 4.799675 4.716483 31 C 5.610749 1.354533 4.068748 3.687877 3.684021 32 H 8.004064 6.922259 6.827655 4.796021 3.125272 33 H 6.778798 3.415984 5.095981 4.316983 2.136106 34 H 4.101051 4.781559 5.739658 0.977851 3.246686 35 H 2.845503 2.292665 6.231234 3.357268 4.114677 36 H 2.448742 7.256442 10.606464 6.041848 6.850016 37 H 4.423623 8.745567 11.361477 6.575299 7.302180 38 H 6.770360 10.821826 12.674760 7.980904 8.811002 39 H 7.122470 9.755539 9.738039 5.796372 7.478867 40 H 4.926282 7.377175 7.954321 3.623154 5.631048 41 H 6.561190 4.513804 2.589675 2.250742 3.782266 42 H 8.877063 4.504802 2.597535 5.993738 6.126442 43 H 7.373273 2.555470 4.509985 5.769250 5.445820 44 H 4.151686 2.316258 6.157919 3.361806 2.072340 45 H 3.496629 3.845482 6.772848 2.721917 2.044253 46 H 4.208788 4.651895 5.471651 2.629845 5.188884 47 H 3.463752 4.389285 6.573068 3.945371 5.962497 48 H 4.611292 3.468070 4.882075 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450116 6.443600 0.000000 9 N 9.191970 11.285770 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971486 0.000000 11 C 2.203600 1.322266 5.675255 11.354391 2.087132 12 C 2.434559 3.603242 3.376422 10.049540 3.473545 13 C 3.298539 4.421949 2.970837 10.012507 4.295788 14 C 4.611646 5.903355 2.477700 10.051607 5.733073 15 C 5.743412 6.944868 3.172310 10.365029 6.792023 16 C 4.715926 6.436304 1.304995 8.894184 5.989411 17 C 6.035490 8.042900 2.306719 7.760583 7.351292 18 C 5.249681 7.376243 1.378657 6.862566 6.556937 19 C 8.258404 10.409506 6.486787 1.163181 9.122539 20 C 5.640050 7.879826 2.462897 5.393198 6.865519 21 C 6.551580 8.803868 3.732643 4.832384 7.731849 22 C 7.276985 9.528785 4.877848 3.510261 8.350378 23 C 7.204001 9.418884 5.089921 2.592233 8.186493 24 C 6.382715 8.558204 4.252100 3.510965 7.368810 25 C 5.549499 7.751105 2.871179 4.833634 6.668317 26 C 4.025754 4.383104 4.427475 11.346582 4.661264 27 C 4.400404 4.501911 5.182644 11.510866 4.789649 28 C 5.486625 5.080461 6.532143 12.823984 5.638002 29 C 6.179199 5.532211 7.208576 13.916880 6.309591 30 C 5.919139 5.431490 6.690827 13.791370 6.212116 31 C 4.911357 4.876148 5.366192 12.572853 5.437279 32 H 2.101011 2.151116 6.367338 9.677875 1.081925 33 H 3.232455 2.149209 6.169128 12.297756 3.147015 34 H 3.259033 5.052393 1.909166 8.164058 4.405570 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905421 8.931128 3.350740 7.717316 8.204693 37 H 6.918042 9.122093 4.073499 5.635882 8.121075 38 H 8.106628 10.337696 5.835992 3.492965 9.147551 39 H 6.643635 8.709100 4.891969 3.494597 7.511303 40 H 5.140430 7.238458 2.525338 5.647573 6.237452 41 H 4.191287 4.574245 4.924598 10.701386 4.596537 42 H 7.127236 6.259272 8.281616 14.917957 7.135551 43 H 6.715956 6.098119 7.452817 14.705649 6.979615 44 H 3.262330 3.955784 4.086575 10.979609 4.118018 45 H 2.523948 4.187082 2.766766 9.224335 3.751688 46 H 5.647111 6.983145 2.990331 9.638429 6.682046 47 H 6.642247 7.932046 3.470389 10.546058 7.752096 48 H 6.087278 6.954632 4.179379 11.327154 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214227 4.789526 4.817904 3.915590 4.672657 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391912 8.972298 8.928730 8.920190 9.263474 20 C 7.398472 5.368954 5.283191 4.933639 5.478400 21 C 8.385260 6.411813 6.528686 6.146397 6.769185 22 C 9.267080 7.492000 7.595348 7.344708 7.885268 23 C 9.273065 7.683515 7.629577 7.543540 7.934341 24 C 8.390440 6.839736 6.598435 6.599146 6.872940 25 C 7.412174 5.641162 5.343148 5.237147 5.562527 26 C 3.318744 2.518393 1.525001 2.537999 2.998038 27 C 3.750012 3.587764 2.534549 3.622799 3.664441 28 C 4.414687 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093824 30 C 4.373485 4.400055 3.851707 4.424454 4.634585 31 C 3.677642 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637047 7.642811 33 H 1.081057 2.859021 3.599917 4.874420 5.924525 34 H 4.410022 2.664943 1.923682 2.471601 3.067171 35 H 4.907346 2.736546 2.168929 1.093389 2.154307 36 H 8.131573 5.747482 5.877201 4.951752 5.671773 37 H 8.624475 6.564725 6.820904 6.312940 7.046935 38 H 10.102357 8.352791 8.556924 8.275478 8.863712 39 H 8.642977 7.296940 6.939620 7.074876 7.214825 40 H 6.866419 5.154967 4.627402 4.613627 4.791186 41 H 4.043550 3.828278 2.726058 3.862696 3.817678 42 H 5.547868 6.138120 5.438361 6.176545 6.057199 43 H 5.015773 5.080936 4.701112 5.099687 5.347008 44 H 2.718236 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732536 4.178643 46 H 6.089389 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882590 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502870 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764075 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291532 6.763583 27 C 4.872209 7.236516 6.551006 10.521231 7.366522 28 C 6.127006 8.529815 7.904013 11.855471 8.746310 29 C 6.579275 8.992528 8.553770 12.908693 9.547263 30 C 5.875335 8.224133 7.968030 12.731898 9.097779 31 C 4.534173 6.862471 6.616150 11.492463 7.770222 32 H 6.775209 7.952549 7.069754 8.922553 7.168486 33 H 5.731834 7.624319 7.225373 11.305252 8.091918 34 H 2.424963 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702956 36 H 3.491804 1.080595 2.215959 6.607607 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035150 2.687723 4.592601 2.152538 41 H 4.888302 7.131444 6.270166 9.754732 6.898843 42 H 7.643389 10.059172 9.630046 13.925762 10.617330 43 H 6.521598 8.786907 8.671810 13.628011 9.876389 44 H 3.380718 5.140497 5.009562 9.886036 6.131325 45 H 2.556096 3.926752 3.539930 8.133374 4.485727 46 H 2.767020 4.796516 4.187920 8.574012 5.084247 47 H 2.690501 4.482190 4.395345 9.435561 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077981 9.032041 7.923377 6.713083 27 C 8.699050 9.606444 9.360526 8.138299 7.054101 28 C 10.082310 10.989712 10.719049 9.474671 8.415059 29 C 10.847274 11.854352 11.709782 10.519739 9.378703 30 C 10.332489 11.439688 11.458106 10.362614 9.132393 31 C 8.979036 10.110204 10.190367 9.147511 7.885490 32 H 7.943635 8.395261 8.128033 7.365047 6.854869 33 H 9.105256 10.071993 10.136099 9.237111 8.178808 34 H 5.104354 5.999799 5.847218 4.730689 3.536769 35 H 6.804395 8.074371 8.403292 7.546323 6.171299 36 H 2.932216 4.252797 5.275675 5.288836 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148280 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041561 8.664538 7.390545 6.407666 42 H 11.924369 12.920358 12.746738 11.536001 10.416941 43 H 11.065025 12.224422 12.325615 11.275703 10.012771 44 H 7.095822 8.254557 8.567907 7.791589 6.555203 45 H 5.426068 6.526897 6.826059 6.107591 4.917579 46 H 6.441023 7.428545 7.307741 6.150735 4.920199 47 H 6.779440 7.936113 8.091527 7.126723 5.814435 48 H 7.832108 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629901 5.619065 6.440075 7.202247 7.211435 33 H 3.172075 3.703035 4.116868 4.106654 3.623224 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312808 9.601027 10.033283 9.220305 37 H 8.340946 9.144515 10.515106 11.166615 10.527348 38 H 10.056287 10.630403 12.016023 12.851383 12.390609 39 H 8.145697 8.175631 9.457351 10.594626 10.579478 40 H 5.894185 6.118569 7.456557 8.468915 8.314537 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437674 46 H 3.324185 3.653526 4.732289 5.436889 5.220203 47 H 4.007456 4.726535 5.637322 5.957367 5.402894 48 H 2.666444 3.192163 3.926548 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474621 0.000000 33 H 3.117317 4.163052 0.000000 34 H 4.435089 5.036645 4.986970 0.000000 35 H 2.835092 7.123748 4.777172 3.475618 0.000000 36 H 7.860576 8.756934 8.545839 5.217596 5.207685 37 H 9.150217 8.398934 9.278581 5.632686 6.818062 38 H 11.044915 9.150109 10.910403 7.023275 8.942725 39 H 9.441980 7.419274 9.515334 5.019751 8.084178 40 H 7.127334 6.491053 7.595121 2.753079 5.630431 41 H 3.369629 5.282304 4.264253 3.172368 4.523660 42 H 3.390745 7.983877 4.873756 6.933488 6.066399 43 H 2.136478 7.999740 4.121408 6.557028 4.578822 44 H 2.812317 5.156040 2.675543 3.644548 2.557509 45 H 4.109064 4.601945 3.786094 2.558159 3.022572 46 H 4.247107 7.425422 6.268184 2.647002 3.063004 47 H 4.426436 8.600797 6.839898 3.875615 2.512435 48 H 3.062673 7.887867 5.748526 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312330 0.000000 38 H 4.712328 2.456640 0.000000 39 H 6.302779 4.960081 4.306718 0.000000 40 H 4.763975 4.301182 4.959073 2.472385 0.000000 41 H 8.208477 8.804988 10.087245 7.326258 5.427370 42 H 11.096040 12.249677 13.922762 11.569301 9.486820 43 H 9.734052 11.176901 13.144239 11.544603 9.236347 44 H 6.031461 7.107706 9.061893 8.306676 6.113721 45 H 4.832183 5.528416 7.345205 6.678903 4.606627 46 H 5.807444 6.876694 8.453532 6.377394 4.041548 47 H 5.372296 6.965101 8.864926 7.545361 5.158031 48 H 6.703050 8.112080 9.924215 8.087384 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994780 4.537599 0.000000 45 H 4.566660 7.201652 6.089240 1.771889 0.000000 46 H 3.494565 6.391082 6.054790 4.766833 4.410028 47 H 4.896179 6.870491 5.981922 4.905976 4.824390 48 H 3.557187 5.128726 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293910 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846630280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3014 2546. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2207 1115. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000090 0.000000642 0.000000212 2 9 0.000000296 0.000001046 0.000000631 3 9 -0.000000370 0.000000437 -0.000000086 4 8 -0.000000137 -0.000000016 -0.000000224 5 7 0.000000701 0.000000054 0.000000246 6 7 0.000000813 -0.000000624 0.000000335 7 7 0.000000731 -0.000000410 0.000000282 8 7 -0.000000345 0.000000065 -0.000000074 9 7 -0.000000456 -0.000001981 -0.000001123 10 6 0.000000788 -0.000000873 0.000000408 11 6 0.000000856 -0.000000028 0.000000567 12 6 0.000000448 0.000000014 0.000000368 13 6 0.000000136 0.000000460 0.000000128 14 6 -0.000000158 0.000000560 0.000000174 15 6 -0.000000534 0.000000747 -0.000000055 16 6 0.000000011 0.000000392 0.000000022 17 6 0.000000021 0.000000232 0.000000007 18 6 -0.000000100 -0.000000183 -0.000000026 19 6 -0.000000337 -0.000001698 -0.000000898 20 6 -0.000000210 -0.000000477 -0.000000295 21 6 -0.000000050 -0.000000670 -0.000000427 22 6 -0.000000020 -0.000001078 -0.000000579 23 6 -0.000000423 -0.000001221 -0.000000736 24 6 -0.000000516 -0.000001092 -0.000000754 25 6 -0.000000363 -0.000000751 -0.000000478 26 6 0.000000038 0.000000514 0.000000232 27 6 -0.000000145 0.000000386 0.000000009 28 6 -0.000000210 0.000000536 0.000000190 29 6 -0.000000041 0.000000949 0.000000300 30 6 0.000000121 0.000001091 0.000000473 31 6 0.000000111 0.000000906 0.000000493 32 1 0.000000949 -0.000001019 0.000000198 33 1 0.000000890 0.000000188 0.000000708 34 1 -0.000000199 -0.000000144 -0.000000024 35 1 -0.000000029 0.000000906 0.000000332 36 1 0.000000025 0.000000164 0.000000102 37 1 0.000000065 -0.000000486 -0.000000156 38 1 -0.000000020 -0.000001190 -0.000000507 39 1 -0.000000593 -0.000001283 -0.000000891 40 1 -0.000000500 -0.000000595 -0.000000574 41 1 -0.000000290 0.000000128 -0.000000157 42 1 -0.000000085 0.000001069 0.000000383 43 1 0.000000210 0.000001364 0.000000705 44 1 0.000000590 0.000000441 0.000000520 45 1 0.000000468 0.000000060 0.000000386 46 1 -0.000000726 0.000000539 -0.000000272 47 1 -0.000000720 0.000000963 -0.000000076 48 1 -0.000000599 0.000000968 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001981 RMS 0.000000587 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 0.000000043 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= 1.55D-11 DEPred=-2.26D-11 R=-6.84D-01 Trust test=-6.84D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00193 0.00264 0.00303 0.00396 0.00460 Eigenvalues --- 0.00802 0.00946 0.01239 0.01418 0.01627 Eigenvalues --- 0.01797 0.01919 0.02042 0.02068 0.02078 Eigenvalues --- 0.02129 0.02141 0.02164 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02232 Eigenvalues --- 0.02239 0.02254 0.02267 0.02300 0.02402 Eigenvalues --- 0.02480 0.02489 0.03101 0.04624 0.04635 Eigenvalues --- 0.04898 0.05101 0.05448 0.05540 0.05581 Eigenvalues --- 0.05741 0.06020 0.06503 0.06718 0.07109 Eigenvalues --- 0.07402 0.08535 0.08574 0.09851 0.12594 Eigenvalues --- 0.15013 0.15522 0.15823 0.15881 0.15954 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16022 0.16119 0.16179 0.16875 0.18513 Eigenvalues --- 0.18949 0.19272 0.20746 0.22005 0.22106 Eigenvalues --- 0.22328 0.22961 0.22973 0.23350 0.23794 Eigenvalues --- 0.23995 0.24606 0.24744 0.24826 0.24969 Eigenvalues --- 0.25078 0.25111 0.25810 0.26073 0.26647 Eigenvalues --- 0.27346 0.29129 0.29360 0.29468 0.31073 Eigenvalues --- 0.32397 0.33503 0.34437 0.34489 0.34525 Eigenvalues --- 0.34600 0.34691 0.34816 0.35263 0.35347 Eigenvalues --- 0.35414 0.35444 0.35471 0.35491 0.35578 Eigenvalues --- 0.35698 0.35965 0.36021 0.36377 0.36870 Eigenvalues --- 0.39653 0.40399 0.40948 0.41816 0.42344 Eigenvalues --- 0.42881 0.44082 0.45362 0.45789 0.46537 Eigenvalues --- 0.46737 0.46822 0.47475 0.47584 0.47726 Eigenvalues --- 0.47989 0.48397 0.49211 0.50862 0.51552 Eigenvalues --- 0.52300 0.53740 0.54185 0.56068 0.59233 Eigenvalues --- 0.63437 0.67574 1.26012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.91700952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93294930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 -0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 -0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00000 0.00000 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D11 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D12 -3.11409 -0.00000 0.00000 -0.00000 -0.00000 -3.11410 D13 0.03886 -0.00000 0.00000 -0.00000 -0.00000 0.03885 D14 -1.55659 0.00000 0.00000 0.00001 0.00001 -1.55658 D15 2.58037 0.00000 0.00000 0.00001 0.00001 2.58039 D16 0.54177 0.00000 0.00000 0.00001 0.00001 0.54178 D17 1.55216 0.00000 0.00000 0.00002 0.00002 1.55218 D18 -0.59406 0.00000 0.00000 0.00002 0.00002 -0.59404 D19 -2.63266 0.00000 0.00000 0.00002 0.00002 -2.63265 D20 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 D25 3.13177 -0.00000 0.00000 -0.00000 -0.00000 3.13177 D26 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 -0.00000 0.00000 -0.00000 -0.00000 -3.12397 D28 0.01389 -0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 0.00000 0.00000 -0.00000 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3.13985 D85 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 -0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D94 0.00343 0.00000 0.00000 -0.00000 -0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D101 -3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 -0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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=-1.101773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965424 7.979015 6.698545 2 9 0 -1.994853 10.816553 2.790159 3 9 0 2.389858 9.347519 -0.042767 4 8 0 1.083864 8.428608 4.478997 5 7 0 1.111215 11.213437 5.091373 6 7 0 2.123740 10.940277 5.942239 7 7 0 2.684205 12.647516 4.567207 8 7 0 -0.489077 7.380161 6.492150 9 7 0 3.766012 4.200568 11.973164 10 6 0 3.039598 11.825027 5.587929 11 6 0 1.462962 12.228916 4.281326 12 6 0 -0.109883 10.438922 5.113593 13 6 0 -0.053385 9.196320 4.181821 14 6 0 -1.352370 8.343989 4.379153 15 6 0 -1.368971 7.118750 3.455544 16 6 0 -1.474967 7.895320 5.809770 17 6 0 -2.183586 7.277631 8.053905 18 6 0 -0.863876 7.030633 7.772014 19 6 0 2.981153 4.682658 11.262831 20 6 0 0.123825 6.434240 8.682001 21 6 0 -0.110423 6.363706 10.063710 22 6 0 0.820136 5.787987 10.913046 23 6 0 2.016447 5.274520 10.390344 24 6 0 2.266066 5.346399 9.012741 25 6 0 1.325716 5.921521 8.172206 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187496 9.285902 1.973625 28 6 0 1.301716 9.710971 0.658687 29 6 0 0.337329 10.494434 0.043744 30 6 0 -0.781227 10.861122 0.785599 31 6 0 -0.893295 10.436208 2.099748 32 1 0 3.996160 11.881755 6.090258 33 1 0 0.807135 12.628782 3.520614 34 1 0 0.900370 7.982362 5.329519 35 1 0 -2.211012 8.978545 4.143416 36 1 0 -2.733783 7.069909 8.960449 37 1 0 -1.020511 6.777282 10.485577 38 1 0 0.631013 5.740872 11.980036 39 1 0 3.191120 4.949399 8.608502 40 1 0 1.514292 5.970380 7.105659 41 1 0 1.960590 8.673589 2.420556 42 1 0 0.460209 10.807773 -0.986854 43 1 0 -1.568150 11.472145 0.357352 44 1 0 -0.941390 11.088182 4.835027 45 1 0 -0.252763 10.114979 6.145852 46 1 0 -0.488796 6.497079 3.635191 47 1 0 -2.263929 6.518196 3.637243 48 1 0 -1.370860 7.426650 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926369 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639532 4.246522 4.795453 0.000000 5 N 5.446419 3.885970 5.610345 2.851495 0.000000 6 N 5.936384 5.187844 6.199031 3.087215 1.350480 7 N 7.632549 5.329531 5.677013 4.513099 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383734 9 N 9.349359 12.699859 13.144105 9.012923 10.177786 10 C 7.217033 5.847242 6.185867 4.073118 2.083091 11 C 6.596606 4.021795 5.278196 3.824282 1.345771 12 C 4.088683 3.015636 5.833345 2.422624 1.446184 13 C 4.036794 2.886378 4.882565 1.403933 2.500468 14 C 2.848637 3.008531 5.879176 2.439746 3.848407 15 C 3.715613 3.808965 5.597712 2.963036 5.059024 16 C 1.737351 4.233431 7.162258 2.933081 4.267826 17 C 1.714705 6.345598 9.526643 4.978047 5.926457 18 C 2.543279 6.358552 8.776420 4.073326 5.346277 19 C 8.189045 11.583241 12.244472 7.978236 9.177943 20 C 3.982950 7.642465 9.473314 4.750202 6.058736 21 C 4.699425 8.734041 10.830301 6.072822 7.052406 22 C 6.073968 9.959515 11.626011 6.959843 7.963173 23 C 6.764814 10.225824 11.206184 6.764762 8.010573 24 C 6.297194 9.316574 9.900834 5.608249 7.150730 25 C 4.981851 7.997121 8.964131 4.470321 6.127146 26 C 5.267682 2.375001 3.626988 2.359587 3.018939 27 C 6.424918 3.624495 2.348469 2.650015 3.666274 28 C 7.595265 4.078340 1.344689 4.035677 4.684272 29 C 7.843589 3.617407 2.352822 4.949386 5.156978 30 C 6.931103 2.343744 3.610120 4.799675 4.716477 31 C 5.610744 1.354533 4.068748 3.687877 3.684015 32 H 8.004064 6.922250 6.827631 4.796025 3.125272 33 H 6.778774 3.415973 5.096015 4.317005 2.136106 34 H 4.101050 4.781559 5.739659 0.977851 3.246693 35 H 2.845502 2.292663 6.231234 3.357268 4.114676 36 H 2.448743 7.256434 10.606465 6.041846 6.850006 37 H 4.423625 8.745542 11.361459 6.575277 7.302134 38 H 6.770361 10.821809 12.674747 7.980888 8.810973 39 H 7.122468 9.755559 9.738066 5.796399 7.478929 40 H 4.926278 7.377197 7.954350 3.623190 5.631116 41 H 6.561191 4.513805 2.589674 2.250743 3.782265 42 H 8.877060 4.504802 2.597535 5.993739 6.126436 43 H 7.373266 2.555470 4.509985 5.769251 5.445813 44 H 4.151666 2.316258 6.157921 3.361806 2.072339 45 H 3.496618 3.845485 6.772846 2.721915 2.044254 46 H 4.208795 4.651897 5.471658 2.629843 5.188887 47 H 3.463763 4.389286 6.573072 3.945369 5.962498 48 H 4.611299 3.468073 4.882077 3.364857 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450128 6.443613 0.000000 9 N 9.191996 11.285807 7.632634 0.000000 10 C 1.321785 1.358185 5.746825 9.971524 0.000000 11 C 2.203600 1.322266 5.675264 11.354417 2.087132 12 C 2.434560 3.603242 3.376422 10.049545 3.473545 13 C 3.298535 4.421954 2.970839 10.012510 4.295787 14 C 4.611646 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944875 3.172306 10.365023 6.792024 16 C 4.715931 6.436307 1.304995 8.894183 5.989417 17 C 6.035492 8.042893 2.306719 7.760582 7.351293 18 C 5.249690 7.376249 1.378657 6.862565 6.556947 19 C 8.258428 10.409540 6.486787 1.163181 9.122574 20 C 5.640064 7.879840 2.462897 5.393197 6.865537 21 C 6.551565 8.803850 3.732640 4.832384 7.731835 22 C 7.276977 9.528776 4.877845 3.510261 8.350373 23 C 7.204023 9.418912 5.089920 2.592233 8.186524 24 C 6.382766 8.558267 4.252103 3.510965 7.368875 25 C 5.549550 7.751163 2.871183 4.833633 6.668378 26 C 4.025742 4.383105 4.427476 11.346585 4.661256 27 C 4.400387 4.501916 5.182646 11.510871 4.789638 28 C 5.486606 5.080463 6.532145 12.823989 5.637987 29 C 6.179182 5.532206 7.208577 13.916885 6.309574 30 C 5.919125 5.431481 6.690828 13.791374 6.212101 31 C 4.911346 4.876140 5.366192 12.572856 5.437267 32 H 2.101011 2.151116 6.367355 9.677922 1.081925 33 H 3.232455 2.149209 6.169134 12.297778 3.147015 34 H 3.259036 5.052410 1.909168 8.164061 4.405581 35 H 5.086672 6.132218 3.322115 10.948006 6.144753 36 H 6.905423 8.931118 3.350740 7.717312 8.204692 37 H 6.918002 9.122043 4.073492 5.635883 8.121032 38 H 8.106604 10.337667 5.835988 3.492965 9.147527 39 H 6.643709 8.709192 4.891973 3.494596 7.511397 40 H 5.140510 7.238548 2.525344 5.647573 6.237544 41 H 4.191270 4.574257 4.924602 10.701392 4.596529 42 H 7.127217 6.259266 8.281617 14.917962 7.135533 43 H 6.715944 6.098106 7.452817 14.705653 6.979599 44 H 3.262333 3.955779 4.086571 10.979611 4.118017 45 H 2.523954 4.187081 2.766766 9.224336 3.751691 46 H 5.647108 6.983156 2.990326 9.638421 6.682050 47 H 6.642247 7.932051 3.470386 10.546050 7.752099 48 H 6.087271 6.954637 4.179376 11.327148 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900471 3.918925 2.564087 1.534452 0.000000 16 C 5.454138 2.969517 2.522640 1.504326 2.481265 17 C 7.214215 4.789514 4.817900 3.915590 4.672662 18 C 6.679913 4.387727 4.270431 3.670836 4.346815 19 C 10.391935 8.972302 8.928732 8.920189 9.263468 20 C 7.398480 5.368951 5.283191 4.933639 5.478398 21 C 8.385237 6.411790 6.528673 6.146393 6.769187 22 C 9.267066 7.491982 7.595338 7.344705 7.885268 23 C 9.273083 7.683517 7.629579 7.543539 7.934336 24 C 8.390489 6.839757 6.598449 6.599149 6.872930 25 C 7.412221 5.641185 5.343163 5.237150 5.562517 26 C 3.318751 2.518393 1.525001 2.537999 2.998040 27 C 3.750026 3.587763 2.534549 3.622800 3.664445 28 C 4.414698 4.729558 3.809677 4.770186 4.655597 29 C 4.715144 5.089838 4.354474 5.125940 5.093828 30 C 4.373483 4.400056 3.851707 4.424454 4.634587 31 C 3.677640 3.114001 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220393 6.637050 7.642811 33 H 1.081057 2.859019 3.599929 4.874423 5.924536 34 H 4.410038 2.664943 1.923682 2.471600 3.067168 35 H 4.907343 2.736547 2.168929 1.093389 2.154307 36 H 8.131557 5.747469 5.877197 4.951753 5.671779 37 H 8.624423 6.564682 6.820880 6.312932 7.046941 38 H 10.102326 8.352762 8.556908 8.275473 8.863715 39 H 8.643052 7.296977 6.939643 7.074881 7.214810 40 H 6.866496 5.155011 4.627432 4.613633 4.791169 41 H 4.043569 3.828278 2.726058 3.862698 3.817682 42 H 5.547872 6.138120 5.438361 6.176545 6.057202 43 H 5.015766 5.080937 4.701112 5.099687 5.347010 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089402 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206887 4.270345 1.429052 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486884 3.718496 1.402609 26 C 3.865302 6.247970 5.756491 10.291535 6.763583 27 C 4.872210 7.236516 6.551006 10.521236 7.366524 28 C 6.127007 8.529815 7.904014 11.855476 8.746311 29 C 6.579275 8.992526 8.553770 12.908697 9.547263 30 C 5.875334 8.224129 7.968029 12.731901 9.097778 31 C 4.534172 6.862467 6.616148 11.492465 7.770221 32 H 6.775217 7.952555 7.069769 8.922597 7.168509 33 H 5.731831 7.624301 7.225369 11.305271 8.091921 34 H 2.424963 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702956 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829049 2.741554 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408585 40 H 3.784230 4.035143 2.687722 4.592601 2.152537 41 H 4.888304 7.131446 6.270169 9.754737 6.898846 42 H 7.643389 10.059170 9.630045 13.925767 10.617331 43 H 6.521596 8.786902 8.671808 13.628014 9.876388 44 H 3.380709 5.140479 5.009551 9.886037 6.131318 45 H 2.556095 3.926740 3.539923 8.133375 4.485723 46 H 2.767021 4.796521 4.187920 8.574005 5.084244 47 H 2.690502 4.482198 4.395347 9.435554 5.581935 48 H 3.436352 5.706919 5.403328 10.241735 6.526338 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077972 9.032043 7.923391 6.713097 27 C 8.699041 9.606436 9.360529 8.138314 7.054117 28 C 10.082301 10.989705 10.719053 9.474687 8.415074 29 C 10.847263 11.854344 11.709785 10.519753 9.378717 30 C 10.332477 11.439679 11.458108 10.362627 9.132406 31 C 8.979023 10.110194 10.190368 9.147524 7.885502 32 H 7.943627 8.395261 8.128072 7.365121 6.854937 33 H 9.105229 10.071976 10.136113 9.237155 8.178850 34 H 5.104343 5.999791 5.847220 4.730703 3.536786 35 H 6.804391 8.074368 8.403292 7.546326 6.171303 36 H 2.932221 4.252799 5.275671 5.288828 4.291812 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248785 9.041555 8.664543 7.390562 6.407684 42 H 11.924359 12.920350 12.746741 11.536015 10.416955 43 H 11.065013 12.224412 12.325616 11.275715 10.012783 44 H 7.095795 8.254535 8.567906 7.791607 6.555220 45 H 5.426041 6.526876 6.826058 6.107611 4.917601 46 H 6.441026 7.428545 7.307735 6.150722 4.920185 47 H 6.779450 7.936118 8.091521 7.126706 5.814418 48 H 7.832109 8.935125 8.935177 7.822334 6.540119 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629889 5.619049 6.440054 7.202224 7.211417 33 H 3.172093 3.703065 4.116899 4.106676 3.623234 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059572 4.106497 36 H 7.302218 8.312807 9.601027 10.033281 9.220301 37 H 8.340923 9.144495 10.515086 11.166594 10.527325 38 H 10.056272 10.630389 12.016009 12.851368 12.390593 39 H 8.145721 8.175657 9.457377 10.594650 10.579500 40 H 5.894213 6.118599 7.456585 8.468940 8.314561 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744966 3.995997 4.936603 4.994403 4.058951 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324189 3.653532 4.732295 5.436895 5.220208 47 H 4.007458 4.726538 5.637325 5.957369 5.402896 48 H 2.666446 3.192165 3.926551 4.232582 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474608 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036655 4.986988 0.000000 35 H 2.835090 7.123749 4.777167 3.475618 0.000000 36 H 7.860571 8.756939 8.545816 5.217594 5.207686 37 H 9.150193 8.398896 9.278526 5.632666 6.818053 38 H 11.044898 9.150089 10.910368 7.023262 8.942720 39 H 9.442002 7.419379 9.515404 5.019774 8.084185 40 H 7.127358 6.491152 7.595191 2.753115 5.630438 41 H 3.369629 5.282290 4.264286 3.172369 4.523660 42 H 3.390745 7.983852 4.873777 6.933489 6.066397 43 H 2.136478 7.999721 4.121409 6.557029 4.578820 44 H 2.812319 5.156041 2.675532 3.644546 2.557505 45 H 4.109066 4.601949 3.786088 2.558158 3.022577 46 H 4.247110 7.425424 6.268202 2.646998 3.063004 47 H 4.426437 8.600800 6.839905 3.875612 2.512434 48 H 3.062676 7.887862 5.748539 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312346 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302769 4.960081 4.306718 0.000000 40 H 4.763964 4.301181 4.959073 2.472386 0.000000 41 H 8.208479 8.804970 10.087232 7.326286 5.427403 42 H 11.096038 12.249656 13.922748 11.569325 9.486846 43 H 9.734047 11.176877 13.144223 11.544624 9.236369 44 H 6.031442 7.107659 9.061861 8.306708 6.113758 45 H 4.832170 5.528369 7.345173 6.678936 4.606671 46 H 5.807450 6.876701 8.453535 6.377376 4.041525 47 H 5.372306 6.965119 8.864937 7.545337 5.158001 48 H 6.703056 8.112083 9.924216 8.087372 5.702727 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994783 4.537602 0.000000 45 H 4.566658 7.201652 6.089242 1.771889 0.000000 46 H 3.494571 6.391088 6.054793 4.766831 4.410026 47 H 4.896183 6.870494 5.981923 4.905972 4.824391 48 H 3.557189 5.128730 4.539438 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843764617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3594 1032. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 729 43. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 0.000000588 0.000000327 2 9 0.000000326 0.000001049 0.000000625 3 9 -0.000000338 0.000000406 -0.000000082 4 8 -0.000000066 -0.000000046 -0.000000130 5 7 0.000000522 -0.000000290 0.000000477 6 7 0.000000629 -0.000000451 0.000000209 7 7 0.000001172 -0.000000499 0.000000576 8 7 -0.000000116 0.000000047 -0.000000223 9 7 -0.000000451 -0.000001979 -0.000001120 10 6 0.000000853 -0.000000600 0.000000167 11 6 0.000000828 -0.000000122 0.000000546 12 6 0.000000499 0.000000217 0.000000339 13 6 -0.000000022 0.000000324 0.000000174 14 6 -0.000000170 0.000000577 0.000000132 15 6 -0.000000592 0.000000824 -0.000000047 16 6 -0.000000167 0.000000402 0.000000111 17 6 -0.000000140 0.000000225 0.000000029 18 6 -0.000000176 -0.000000067 -0.000000098 19 6 -0.000000330 -0.000001687 -0.000000890 20 6 -0.000000181 -0.000000509 -0.000000371 21 6 -0.000000108 -0.000000677 -0.000000296 22 6 -0.000000193 -0.000001055 -0.000000497 23 6 -0.000000278 -0.000001304 -0.000000711 24 6 -0.000000413 -0.000001092 -0.000000765 25 6 -0.000000397 -0.000000682 -0.000000592 26 6 -0.000000001 0.000000534 0.000000216 27 6 -0.000000159 0.000000362 0.000000055 28 6 -0.000000242 0.000000618 0.000000073 29 6 -0.000000037 0.000000912 0.000000349 30 6 0.000000114 0.000001073 0.000000559 31 6 0.000000108 0.000000910 0.000000418 32 1 0.000000882 -0.000001054 0.000000178 33 1 0.000000803 0.000000249 0.000000600 34 1 -0.000000144 -0.000000141 -0.000000121 35 1 -0.000000009 0.000000881 0.000000348 36 1 -0.000000019 0.000000187 0.000000047 37 1 0.000000085 -0.000000543 -0.000000155 38 1 -0.000000044 -0.000001203 -0.000000500 39 1 -0.000000570 -0.000001259 -0.000000915 40 1 -0.000000464 -0.000000577 -0.000000554 41 1 -0.000000274 0.000000095 -0.000000126 42 1 -0.000000087 0.000001073 0.000000382 43 1 0.000000227 0.000001360 0.000000702 44 1 0.000000589 0.000000440 0.000000599 45 1 0.000000479 0.000000032 0.000000318 46 1 -0.000000690 0.000000520 -0.000000256 47 1 -0.000000690 0.000000977 -0.000000080 48 1 -0.000000595 0.000000955 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001979 RMS 0.000000585 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 0.000000035 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 66 DE= 1.91D-11 DEPred=-1.10D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00195 0.00255 0.00307 0.00398 0.00488 Eigenvalues --- 0.00797 0.00942 0.01224 0.01425 0.01626 Eigenvalues --- 0.01797 0.01919 0.02042 0.02068 0.02077 Eigenvalues --- 0.02129 0.02140 0.02163 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02232 Eigenvalues --- 0.02239 0.02253 0.02267 0.02300 0.02400 Eigenvalues --- 0.02480 0.02489 0.03098 0.04616 0.04636 Eigenvalues --- 0.04872 0.05100 0.05456 0.05541 0.05579 Eigenvalues --- 0.05770 0.06010 0.06477 0.06718 0.07116 Eigenvalues --- 0.07403 0.08530 0.08571 0.09841 0.12594 Eigenvalues --- 0.15012 0.15517 0.15811 0.15877 0.15953 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16021 0.16118 0.16183 0.16885 0.18479 Eigenvalues --- 0.18910 0.19281 0.20695 0.21993 0.22078 Eigenvalues --- 0.22276 0.22923 0.22965 0.23363 0.23800 Eigenvalues --- 0.23992 0.24599 0.24740 0.24825 0.24971 Eigenvalues --- 0.25078 0.25113 0.25815 0.26083 0.26640 Eigenvalues --- 0.27336 0.29133 0.29384 0.29471 0.31080 Eigenvalues --- 0.32390 0.33508 0.34421 0.34483 0.34523 Eigenvalues --- 0.34584 0.34692 0.34815 0.35256 0.35345 Eigenvalues --- 0.35414 0.35443 0.35471 0.35491 0.35576 Eigenvalues --- 0.35696 0.35965 0.36042 0.36377 0.36870 Eigenvalues --- 0.39649 0.40384 0.40961 0.41825 0.42340 Eigenvalues --- 0.42862 0.44068 0.45361 0.45676 0.46531 Eigenvalues --- 0.46703 0.46820 0.47453 0.47585 0.47724 Eigenvalues --- 0.47990 0.48418 0.49181 0.50854 0.51504 Eigenvalues --- 0.52241 0.53734 0.54176 0.56086 0.59212 Eigenvalues --- 0.63497 0.67544 1.26007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.31571303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94787998D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 -0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.804374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979008 6.698545 2 9 0 -1.994853 10.816561 2.790160 3 9 0 2.389848 9.347507 -0.042771 4 8 0 1.083859 8.428608 4.478996 5 7 0 1.111223 11.213432 5.091374 6 7 0 2.123738 10.940272 5.942253 7 7 0 2.684232 12.647488 4.567204 8 7 0 -0.489079 7.380168 6.492153 9 7 0 3.766023 4.200588 11.973165 10 6 0 3.039608 11.825009 5.587940 11 6 0 1.462988 12.228896 4.281317 12 6 0 -0.109881 10.438926 5.113592 13 6 0 -0.053388 9.196322 4.181821 14 6 0 -1.352375 8.343996 4.379156 15 6 0 -1.368982 7.118757 3.455545 16 6 0 -1.474971 7.895324 5.809772 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863879 7.030632 7.772014 19 6 0 2.981161 4.682674 11.262831 20 6 0 0.123824 6.434242 8.682001 21 6 0 -0.110441 6.363672 10.063706 22 6 0 0.820122 5.787956 10.913041 23 6 0 2.016452 5.274530 10.390344 24 6 0 2.266087 5.346446 9.012746 25 6 0 1.325734 5.921563 8.172211 26 6 0 0.070942 9.646302 2.730033 27 6 0 1.187489 9.285897 1.973623 28 6 0 1.301708 9.710964 0.658684 29 6 0 0.337323 10.494430 0.043742 30 6 0 -0.781230 10.861123 0.785598 31 6 0 -0.893298 10.436211 2.099748 32 1 0 3.996165 11.881733 6.090277 33 1 0 0.807172 12.628759 3.520594 34 1 0 0.900366 7.982364 5.329519 35 1 0 -2.211016 8.978554 4.143421 36 1 0 -2.733789 7.069897 8.960446 37 1 0 -1.020544 6.777215 10.485570 38 1 0 0.630985 5.740814 11.980027 39 1 0 3.191157 4.949478 8.608510 40 1 0 1.514324 5.970449 7.105668 41 1 0 1.960581 8.673581 2.420553 42 1 0 0.460203 10.807768 -0.986857 43 1 0 -1.568152 11.472149 0.357352 44 1 0 -0.941383 11.088191 4.835024 45 1 0 -0.252766 10.114985 6.145850 46 1 0 -0.488809 6.497084 3.635189 47 1 0 -2.263942 6.518205 3.637247 48 1 0 -1.370874 7.426658 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926377 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795452 0.000000 5 N 5.446429 3.885975 5.610348 2.851490 0.000000 6 N 5.936386 5.187849 6.199050 3.087219 1.350480 7 N 7.632562 5.329542 5.677007 4.513084 2.192174 8 N 2.556075 5.270759 7.407015 2.761551 4.383727 9 N 9.349360 12.699857 13.144100 9.012920 10.177769 10 C 7.217038 5.847250 6.185880 4.073113 2.083092 11 C 6.596622 4.021804 5.278183 3.824265 1.345771 12 C 4.088695 3.015636 5.833345 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879175 2.439746 3.848407 15 C 3.715605 3.808964 5.597709 2.963037 5.059023 16 C 1.737351 4.233433 7.162256 2.933081 4.267826 17 C 1.714705 6.345605 9.526642 4.978048 5.926464 18 C 2.543279 6.358556 8.776418 4.073327 5.346277 19 C 8.189046 11.583239 12.244466 7.978233 9.177927 20 C 3.982950 7.642467 9.473311 4.750201 6.058730 21 C 4.699424 8.734054 10.830309 6.072833 7.052427 22 C 6.073968 9.959525 11.626017 6.959852 7.963186 23 C 6.764816 10.225823 11.206179 6.764760 8.010560 24 C 6.297196 9.316563 9.900819 5.608233 7.150692 25 C 4.981853 7.997110 8.964115 4.470304 6.127108 26 C 5.267685 2.375001 3.626988 2.359587 3.018942 27 C 6.424919 3.624495 2.348469 2.650015 3.666276 28 C 7.595266 4.078340 1.344689 4.035676 4.684275 29 C 7.843592 3.617407 2.352822 4.949385 5.156983 30 C 6.931108 2.343744 3.610120 4.799675 4.716483 31 C 5.610749 1.354533 4.068748 3.687877 3.684020 32 H 8.004065 6.922259 6.827652 4.796022 3.125272 33 H 6.778796 3.415983 5.095983 4.316985 2.136106 34 H 4.101051 4.781559 5.739658 0.977851 3.246686 35 H 2.845503 2.292665 6.231234 3.357268 4.114677 36 H 2.448742 7.256441 10.606464 6.041848 6.850016 37 H 4.423624 8.745566 11.361476 6.575298 7.302178 38 H 6.770360 10.821825 12.674759 7.980903 8.811000 39 H 7.122470 9.755540 9.738040 5.796373 7.478870 40 H 4.926282 7.377176 7.954322 3.623155 5.631051 41 H 6.561191 4.513804 2.589675 2.250742 3.782266 42 H 8.877063 4.504802 2.597535 5.993738 6.126441 43 H 7.373272 2.555470 4.509985 5.769250 5.445819 44 H 4.151685 2.316258 6.157919 3.361806 2.072340 45 H 3.496629 3.845482 6.772847 2.721917 2.044253 46 H 4.208789 4.651895 5.471651 2.629844 5.188884 47 H 3.463752 4.389285 6.573069 3.945371 5.962497 48 H 4.611292 3.468070 4.882075 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191971 11.285772 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971488 0.000000 11 C 2.203600 1.322266 5.675256 11.354393 2.087132 12 C 2.434560 3.603242 3.376422 10.049539 3.473545 13 C 3.298539 4.421949 2.970837 10.012507 4.295788 14 C 4.611646 5.903356 2.477700 10.051607 5.733073 15 C 5.743412 6.944869 3.172310 10.365029 6.792023 16 C 4.715926 6.436304 1.304995 8.894184 5.989412 17 C 6.035491 8.042900 2.306719 7.760583 7.351293 18 C 5.249682 7.376244 1.378657 6.862566 6.556938 19 C 8.258405 10.409508 6.486787 1.163181 9.122541 20 C 5.640051 7.879827 2.462897 5.393198 6.865521 21 C 6.551580 8.803867 3.732643 4.832384 7.731849 22 C 7.276985 9.528784 4.877848 3.510261 8.350379 23 C 7.204002 9.418885 5.089921 2.592233 8.186495 24 C 6.382717 8.558207 4.252101 3.510965 7.368814 25 C 5.549501 7.751107 2.871179 4.833634 6.668320 26 C 4.025753 4.383104 4.427475 11.346582 4.661263 27 C 4.400402 4.501911 5.182644 11.510867 4.789648 28 C 5.486623 5.080461 6.532143 12.823984 5.638000 29 C 6.179198 5.532211 7.208576 13.916880 6.309589 30 C 5.919138 5.431489 6.690827 13.791370 6.212115 31 C 4.911357 4.876147 5.366191 12.572853 5.437278 32 H 2.101011 2.151116 6.367339 9.677878 1.081925 33 H 3.232455 2.149209 6.169128 12.297757 3.147015 34 H 3.259033 5.052394 1.909166 8.164058 4.405571 35 H 5.086671 6.132220 3.322114 10.948006 6.144753 36 H 6.905422 8.931128 3.350740 7.717316 8.204694 37 H 6.918040 9.122090 4.073498 5.635882 8.121074 38 H 8.106627 10.337695 5.835991 3.492965 9.147550 39 H 6.643638 8.709104 4.891969 3.494597 7.511308 40 H 5.140434 7.238462 2.525338 5.647573 6.237456 41 H 4.191285 4.574245 4.924599 10.701386 4.596535 42 H 7.127234 6.259271 8.281616 14.917957 7.135549 43 H 6.715955 6.098118 7.452817 14.705649 6.979614 44 H 3.262331 3.955783 4.086574 10.979609 4.118018 45 H 2.523949 4.187082 2.766766 9.224334 3.751689 46 H 5.647111 6.983145 2.990331 9.638429 6.682047 47 H 6.642247 7.932046 3.470389 10.546058 7.752097 48 H 6.087277 6.954632 4.179379 11.327154 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969520 2.522641 1.504327 2.481264 17 C 7.214227 4.789525 4.817904 3.915590 4.672657 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391913 8.972298 8.928730 8.920190 9.263474 20 C 7.398473 5.368953 5.283191 4.933639 5.478400 21 C 8.385259 6.411812 6.528686 6.146397 6.769185 22 C 9.267079 7.491999 7.595347 7.344708 7.885268 23 C 9.273065 7.683514 7.629577 7.543540 7.934341 24 C 8.390442 6.839736 6.598436 6.599146 6.872940 25 C 7.412176 5.641163 5.343149 5.237148 5.562527 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750013 3.587764 2.534549 3.622799 3.664442 28 C 4.414687 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093825 30 C 4.373485 4.400055 3.851707 4.424454 4.634585 31 C 3.677642 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642811 33 H 1.081057 2.859020 3.599918 4.874420 5.924525 34 H 4.410023 2.664943 1.923682 2.471601 3.067171 35 H 4.907346 2.736546 2.168929 1.093389 2.154307 36 H 8.131572 5.747481 5.877201 4.951752 5.671773 37 H 8.624472 6.564723 6.820903 6.312940 7.046936 38 H 10.102356 8.352789 8.556923 8.275477 8.863712 39 H 8.642980 7.296941 6.939621 7.074876 7.214824 40 H 6.866422 5.154968 4.627403 4.613627 4.791186 41 H 4.043551 3.828278 2.726058 3.862696 3.817679 42 H 5.547868 6.138120 5.438361 6.176545 6.057199 43 H 5.015772 5.080937 4.701113 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732536 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291532 6.763583 27 C 4.872209 7.236516 6.551006 10.521232 7.366523 28 C 6.127006 8.529815 7.904013 11.855471 8.746310 29 C 6.579276 8.992528 8.553770 12.908693 9.547263 30 C 5.875335 8.224133 7.968030 12.731898 9.097779 31 C 4.534173 6.862471 6.616150 11.492463 7.770221 32 H 6.775210 7.952550 7.069756 8.922555 7.168488 33 H 5.731834 7.624318 7.225373 11.305252 8.091917 34 H 2.424963 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866514 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675948 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888302 7.131444 6.270167 9.754732 6.898843 42 H 7.643389 10.059172 9.630046 13.925762 10.617330 43 H 6.521598 8.786907 8.671810 13.628011 9.876389 44 H 3.380717 5.140496 5.009561 9.886036 6.131324 45 H 2.556096 3.926752 3.539929 8.133374 4.485727 46 H 2.767020 4.796516 4.187920 8.574013 5.084248 47 H 2.690501 4.482190 4.395345 9.435561 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077980 9.032041 7.923378 6.713083 27 C 8.699050 9.606443 9.360526 8.138299 7.054102 28 C 10.082310 10.989712 10.719049 9.474672 8.415060 29 C 10.847273 11.854352 11.709782 10.519739 9.378704 30 C 10.332488 11.439688 11.458106 10.362615 9.132393 31 C 8.979035 10.110203 10.190367 9.147512 7.885490 32 H 7.943636 8.395262 8.128036 7.365051 6.854873 33 H 9.105254 10.071992 10.136099 9.237113 8.178810 34 H 5.104353 5.999799 5.847218 4.730690 3.536769 35 H 6.804395 8.074371 8.403292 7.546323 6.171300 36 H 2.932216 4.252797 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248793 9.041561 8.664539 7.390546 6.407667 42 H 11.924369 12.920357 12.746738 11.536001 10.416942 43 H 11.065025 12.224421 12.325615 11.275703 10.012772 44 H 7.095820 8.254555 8.567907 7.791590 6.555203 45 H 5.426067 6.526896 6.826058 6.107592 4.917579 46 H 6.441024 7.428546 7.307742 6.150735 4.920199 47 H 6.779441 7.936113 8.091528 7.126723 5.814435 48 H 7.832109 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629900 5.619063 6.440073 7.202244 7.211433 33 H 3.172077 3.703037 4.116871 4.106656 3.623225 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312808 9.601027 10.033283 9.220305 37 H 8.340945 9.144514 10.515105 11.166614 10.527347 38 H 10.056286 10.630402 12.016022 12.851382 12.390608 39 H 8.145698 8.175632 9.457352 10.594627 10.579479 40 H 5.894186 6.118571 7.456558 8.468916 8.314538 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437674 46 H 3.324185 3.653527 4.732289 5.436889 5.220203 47 H 4.007456 4.726535 5.637322 5.957367 5.402895 48 H 2.666444 3.192164 3.926548 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474620 0.000000 33 H 3.117318 4.163051 0.000000 34 H 4.435089 5.036646 4.986971 0.000000 35 H 2.835092 7.123748 4.777172 3.475618 0.000000 36 H 7.860576 8.756936 8.545838 5.217596 5.207685 37 H 9.150216 8.398933 9.278578 5.632685 6.818062 38 H 11.044914 9.150109 10.910401 7.023274 8.942725 39 H 9.441981 7.419279 9.515337 5.019752 8.084179 40 H 7.127335 6.491058 7.595124 2.753080 5.630431 41 H 3.369629 5.282302 4.264256 3.172368 4.523660 42 H 3.390745 7.983875 4.873757 6.933488 6.066399 43 H 2.136478 7.999738 4.121408 6.557029 4.578822 44 H 2.812317 5.156041 2.675542 3.644547 2.557508 45 H 4.109065 4.601945 3.786093 2.558159 3.022572 46 H 4.247107 7.425422 6.268185 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887866 5.748527 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312331 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302778 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208477 8.804987 10.087244 7.326259 5.427372 42 H 11.096040 12.249676 13.922762 11.569302 9.486822 43 H 9.734052 11.176899 13.144238 11.544604 9.236348 44 H 6.031460 7.107704 9.061891 8.306677 6.113723 45 H 4.832182 5.528414 7.345203 6.678904 4.606629 46 H 5.807444 6.876695 8.453532 6.377394 4.041548 47 H 5.372296 6.965102 8.864927 7.545360 5.158030 48 H 6.703050 8.112080 9.924215 8.087384 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994780 4.537599 0.000000 45 H 4.566660 7.201652 6.089240 1.771889 0.000000 46 H 3.494566 6.391082 6.054789 4.766833 4.410028 47 H 4.896180 6.870491 5.981922 4.905976 4.824390 48 H 3.557188 5.128726 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846399349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000016 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2421 1731. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000061 0.000000643 0.000000229 2 9 0.000000297 0.000001045 0.000000635 3 9 -0.000000370 0.000000434 -0.000000078 4 8 -0.000000122 -0.000000017 -0.000000185 5 7 0.000000660 0.000000013 0.000000246 6 7 0.000000811 -0.000000653 0.000000367 7 7 0.000000757 -0.000000482 0.000000388 8 7 -0.000000259 0.000000034 -0.000000058 9 7 -0.000000485 -0.000001961 -0.000001150 10 6 0.000000825 -0.000000754 0.000000303 11 6 0.000000879 0.000000022 0.000000521 12 6 0.000000422 0.000000055 0.000000363 13 6 0.000000102 0.000000392 0.000000135 14 6 -0.000000150 0.000000578 0.000000166 15 6 -0.000000553 0.000000759 -0.000000060 16 6 -0.000000074 0.000000411 0.000000027 17 6 0.000000020 0.000000223 -0.000000001 18 6 -0.000000111 -0.000000171 -0.000000013 19 6 -0.000000097 -0.000001845 -0.000000679 20 6 -0.000000204 -0.000000483 -0.000000305 21 6 -0.000000078 -0.000000645 -0.000000479 22 6 -0.000000225 -0.000000991 -0.000000497 23 6 -0.000000472 -0.000001192 -0.000000808 24 6 -0.000000470 -0.000001085 -0.000000948 25 6 -0.000000442 -0.000000708 -0.000000506 26 6 0.000000027 0.000000527 0.000000225 27 6 -0.000000144 0.000000385 0.000000009 28 6 -0.000000207 0.000000552 0.000000164 29 6 -0.000000043 0.000000939 0.000000316 30 6 0.000000125 0.000001089 0.000000477 31 6 0.000000114 0.000000904 0.000000485 32 1 0.000000935 -0.000001040 0.000000204 33 1 0.000000873 0.000000188 0.000000706 34 1 -0.000000195 -0.000000136 -0.000000063 35 1 -0.000000026 0.000000898 0.000000334 36 1 0.000000020 0.000000175 0.000000085 37 1 0.000000094 -0.000000491 -0.000000150 38 1 -0.000000000 -0.000001190 -0.000000470 39 1 -0.000000565 -0.000001313 -0.000000888 40 1 -0.000000491 -0.000000612 -0.000000555 41 1 -0.000000288 0.000000122 -0.000000151 42 1 -0.000000086 0.000001071 0.000000383 43 1 0.000000212 0.000001362 0.000000705 44 1 0.000000592 0.000000437 0.000000536 45 1 0.000000474 0.000000048 0.000000383 46 1 -0.000000714 0.000000531 -0.000000267 47 1 -0.000000711 0.000000969 -0.000000075 48 1 -0.000000597 0.000000965 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000051 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= -7.28D-12 DEPred=-9.80D-12 R= 7.42D-01 Trust test= 7.42D-01 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00193 0.00269 0.00301 0.00395 0.00450 Eigenvalues --- 0.00804 0.00948 0.01248 0.01419 0.01627 Eigenvalues --- 0.01797 0.01919 0.02043 0.02068 0.02079 Eigenvalues --- 0.02128 0.02141 0.02163 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02228 0.02232 Eigenvalues --- 0.02240 0.02254 0.02267 0.02301 0.02403 Eigenvalues --- 0.02480 0.02489 0.03103 0.04625 0.04636 Eigenvalues --- 0.04912 0.05100 0.05447 0.05540 0.05582 Eigenvalues --- 0.05731 0.06029 0.06521 0.06718 0.07111 Eigenvalues --- 0.07402 0.08534 0.08571 0.09861 0.12592 Eigenvalues --- 0.15010 0.15521 0.15833 0.15882 0.15953 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16021 0.16121 0.16181 0.16877 0.18532 Eigenvalues --- 0.18953 0.19271 0.20735 0.22006 0.22110 Eigenvalues --- 0.22345 0.22961 0.22981 0.23349 0.23794 Eigenvalues --- 0.23990 0.24609 0.24746 0.24824 0.24969 Eigenvalues --- 0.25078 0.25111 0.25811 0.26095 0.26631 Eigenvalues --- 0.27345 0.29132 0.29366 0.29467 0.31074 Eigenvalues --- 0.32406 0.33499 0.34438 0.34488 0.34526 Eigenvalues --- 0.34608 0.34690 0.34816 0.35268 0.35347 Eigenvalues --- 0.35415 0.35444 0.35473 0.35491 0.35580 Eigenvalues --- 0.35698 0.35965 0.36031 0.36384 0.36883 Eigenvalues --- 0.39659 0.40409 0.41070 0.41861 0.42339 Eigenvalues --- 0.42882 0.44100 0.45366 0.45706 0.46527 Eigenvalues --- 0.46732 0.46823 0.47455 0.47579 0.47728 Eigenvalues --- 0.47989 0.48406 0.49187 0.50858 0.51538 Eigenvalues --- 0.52326 0.53756 0.54177 0.56073 0.59222 Eigenvalues --- 0.63475 0.67580 1.26070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.76521559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93197389D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.994654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965421 7.979019 6.698546 2 9 0 -1.994854 10.816550 2.790158 3 9 0 2.389863 9.347525 -0.042764 4 8 0 1.083865 8.428609 4.478998 5 7 0 1.111211 11.213440 5.091373 6 7 0 2.123738 10.940280 5.942236 7 7 0 2.684193 12.647528 4.567209 8 7 0 -0.489076 7.380158 6.492149 9 7 0 3.766009 4.200559 11.973163 10 6 0 3.039592 11.825036 5.587928 11 6 0 1.462952 12.228923 4.281329 12 6 0 -0.109885 10.438921 5.113594 13 6 0 -0.053384 9.196319 4.181821 14 6 0 -1.352367 8.343987 4.379152 15 6 0 -1.368965 7.118746 3.455543 16 6 0 -1.474966 7.895318 5.809768 17 6 0 -2.183584 7.277635 8.053907 18 6 0 -0.863875 7.030633 7.772014 19 6 0 2.981150 4.682651 11.262830 20 6 0 0.123825 6.434239 8.682000 21 6 0 -0.110415 6.363722 10.063712 22 6 0 0.820144 5.788001 10.913048 23 6 0 2.016445 5.274515 10.390343 24 6 0 2.266056 5.346377 9.012738 25 6 0 1.325707 5.921501 8.172203 26 6 0 0.070948 9.646302 2.730034 27 6 0 1.187499 9.285905 1.973626 28 6 0 1.301719 9.710974 0.658688 29 6 0 0.337332 10.494435 0.043745 30 6 0 -0.781226 10.861121 0.785599 31 6 0 -0.893294 10.436206 2.099748 32 1 0 3.996154 11.881766 6.090255 33 1 0 0.807122 12.628789 3.520619 34 1 0 0.900372 7.982361 5.329519 35 1 0 -2.211011 8.978540 4.143413 36 1 0 -2.733779 7.069916 8.960451 37 1 0 -1.020495 6.777314 10.485580 38 1 0 0.631028 5.740900 11.980040 39 1 0 3.191104 4.949362 8.608497 40 1 0 1.514277 5.970348 7.105654 41 1 0 1.960593 8.673592 2.420558 42 1 0 0.460213 10.807775 -0.986853 43 1 0 -1.568150 11.472143 0.357352 44 1 0 -0.941394 11.088178 4.835029 45 1 0 -0.252764 10.114977 6.145852 46 1 0 -0.488791 6.497076 3.635193 47 1 0 -2.263924 6.518192 3.637241 48 1 0 -1.370853 7.426646 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926365 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639531 4.246522 4.795453 0.000000 5 N 5.446413 3.885968 5.610343 2.851497 0.000000 6 N 5.936381 5.187842 6.199026 3.087214 1.350480 7 N 7.632543 5.329528 5.677016 4.513104 2.192174 8 N 2.556075 5.270759 7.407018 2.761553 4.383737 9 N 9.349359 12.699861 13.144107 9.012925 10.177794 10 C 7.217029 5.847239 6.185863 4.073120 2.083091 11 C 6.596599 4.021792 5.278200 3.824286 1.345771 12 C 4.088676 3.015636 5.833345 2.422624 1.446184 13 C 4.036791 2.886378 4.882565 1.403933 2.500469 14 C 2.848637 3.008531 5.879177 2.439746 3.848407 15 C 3.715616 3.808967 5.597714 2.963035 5.059024 16 C 1.737351 4.233430 7.162258 2.933081 4.267826 17 C 1.714705 6.345596 9.526643 4.978046 5.926452 18 C 2.543279 6.358551 8.776420 4.073326 5.346277 19 C 8.189045 11.583242 12.244473 7.978237 9.177950 20 C 3.982949 7.642464 9.473314 4.750202 6.058738 21 C 4.699425 8.734036 10.830297 6.072816 7.052396 22 C 6.073969 9.959511 11.626007 6.959839 7.963166 23 C 6.764814 10.225824 11.206185 6.764763 8.010579 24 C 6.297194 9.316579 9.900840 5.608255 7.150748 25 C 4.981850 7.997126 8.964137 4.470329 6.127164 26 C 5.267680 2.375001 3.626988 2.359587 3.018938 27 C 6.424917 3.624495 2.348469 2.650015 3.666272 28 C 7.595264 4.078340 1.344689 4.035677 4.684270 29 C 7.843588 3.617407 2.352822 4.949386 5.156976 30 C 6.931101 2.343744 3.610120 4.799675 4.716475 31 C 5.610741 1.354533 4.068747 3.687877 3.684013 32 H 8.004060 6.922247 6.827626 4.796026 3.125272 33 H 6.778765 3.415970 5.096025 4.317011 2.136106 34 H 4.101049 4.781559 5.739658 0.977851 3.246696 35 H 2.845502 2.292663 6.231233 3.357268 4.114676 36 H 2.448743 7.256431 10.606465 6.041844 6.850001 37 H 4.423626 8.745531 11.361450 6.575267 7.302113 38 H 6.770362 10.821802 12.674741 7.980882 8.810959 39 H 7.122467 9.755568 9.738077 5.796410 7.478956 40 H 4.926276 7.377207 7.954361 3.623207 5.631146 41 H 6.561191 4.513805 2.589674 2.250743 3.782265 42 H 8.877059 4.504802 2.597535 5.993739 6.126434 43 H 7.373264 2.555470 4.509985 5.769251 5.445811 44 H 4.151656 2.316259 6.157922 3.361806 2.072339 45 H 3.496612 3.845486 6.772845 2.721914 2.044254 46 H 4.208799 4.651899 5.471661 2.629843 5.188888 47 H 3.463769 4.389286 6.573073 3.945369 5.962498 48 H 4.611302 3.468075 4.882078 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450132 6.443619 0.000000 9 N 9.192006 11.285821 7.632635 0.000000 10 C 1.321785 1.358185 5.746831 9.971538 0.000000 11 C 2.203600 1.322266 5.675268 11.354428 2.087132 12 C 2.434560 3.603242 3.376423 10.049548 3.473545 13 C 3.298534 4.421956 2.970839 10.012512 4.295788 14 C 4.611647 5.903360 2.477700 10.051606 5.733075 15 C 5.743408 6.944877 3.172304 10.365019 6.792025 16 C 4.715932 6.436308 1.304995 8.894183 5.989418 17 C 6.035491 8.042889 2.306719 7.760581 7.351291 18 C 5.249691 7.376250 1.378657 6.862565 6.556950 19 C 8.258438 10.409552 6.486787 1.163181 9.122587 20 C 5.640068 7.879844 2.462897 5.393197 6.865543 21 C 6.551556 8.803840 3.732638 4.832384 7.731827 22 C 7.276971 9.528770 4.877844 3.510262 8.350368 23 C 7.204031 9.418922 5.089920 2.592233 8.186535 24 C 6.382788 8.558292 4.252103 3.510965 7.368901 25 C 5.549572 7.751186 2.871184 4.833634 6.668403 26 C 4.025738 4.383106 4.427476 11.346587 4.661254 27 C 4.400382 4.501919 5.182646 11.510873 4.789636 28 C 5.486600 5.080464 6.532145 12.823991 5.637984 29 C 6.179177 5.532206 7.208578 13.916887 6.309570 30 C 5.919121 5.431479 6.690828 13.791376 6.212097 31 C 4.911343 4.876139 5.366192 12.572857 5.437264 32 H 2.101011 2.151116 6.367361 9.677940 1.081925 33 H 3.232455 2.149209 6.169137 12.297787 3.147015 34 H 3.259039 5.052417 1.909168 8.164063 4.405586 35 H 5.086672 6.132218 3.322115 10.948007 6.144753 36 H 6.905420 8.931112 3.350740 7.717311 8.204688 37 H 6.917981 9.122019 4.073489 5.635884 8.121010 38 H 8.106591 10.337652 5.835987 3.492965 9.147513 39 H 6.643742 8.709231 4.891974 3.494596 7.511437 40 H 5.140546 7.238586 2.525347 5.647574 6.237584 41 H 4.191266 4.574262 4.924602 10.701393 4.596528 42 H 7.127212 6.259264 8.281617 14.917963 7.135528 43 H 6.715940 6.098102 7.452817 14.705654 6.979595 44 H 3.262333 3.955778 4.086570 10.979613 4.118017 45 H 2.523955 4.187081 2.766767 9.224339 3.751691 46 H 5.647107 6.983161 2.990323 9.638416 6.682052 47 H 6.642247 7.932053 3.470384 10.546047 7.752100 48 H 6.087269 6.954638 4.179374 11.327144 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392030 1.554173 0.000000 14 C 4.798784 2.543996 1.566131 0.000000 15 C 5.900473 3.918925 2.564087 1.534452 0.000000 16 C 5.454138 2.969515 2.522640 1.504326 2.481265 17 C 7.214210 4.789509 4.817898 3.915590 4.672664 18 C 6.679912 4.387724 4.270430 3.670836 4.346815 19 C 10.391945 8.972305 8.928734 8.920190 9.263465 20 C 7.398482 5.368950 5.283191 4.933638 5.478396 21 C 8.385227 6.411780 6.528668 6.146391 6.769188 22 C 9.267059 7.491974 7.595334 7.344703 7.885268 23 C 9.273091 7.683519 7.629580 7.543539 7.934333 24 C 8.390509 6.839768 6.598455 6.599149 6.872924 25 C 7.412240 5.641196 5.343170 5.237151 5.562511 26 C 3.318753 2.518393 1.525001 2.538000 2.998041 27 C 3.750030 3.587763 2.534549 3.622800 3.664446 28 C 4.414701 4.729558 3.809677 4.770187 4.655599 29 C 4.715145 5.089838 4.354474 5.125941 5.093829 30 C 4.373482 4.400056 3.851707 4.424454 4.634589 31 C 3.677639 3.114001 2.564722 3.127909 3.615243 32 H 3.132067 4.460407 5.220393 6.637051 7.642811 33 H 1.081057 2.859019 3.599932 4.874424 5.924539 34 H 4.410044 2.664945 1.923682 2.471600 3.067166 35 H 4.907343 2.736547 2.168930 1.093389 2.154307 36 H 8.131550 5.747463 5.877195 4.951753 5.671782 37 H 8.624400 6.564664 6.820870 6.312928 7.046944 38 H 10.102311 8.352750 8.556901 8.275470 8.863716 39 H 8.643084 7.296995 6.939654 7.074882 7.214803 40 H 6.866528 5.155032 4.627445 4.613635 4.791160 41 H 4.043574 3.828277 2.726059 3.862698 3.817682 42 H 5.547872 6.138120 5.438361 6.176545 6.057203 43 H 5.015764 5.080937 4.701112 5.099687 5.347011 44 H 2.718228 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732538 4.178644 46 H 6.089406 4.226983 2.788242 2.170327 1.092454 47 H 6.849591 4.710798 3.515027 2.171380 1.092991 48 H 5.882600 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433070 0.000000 18 C 2.229690 1.371898 0.000000 19 C 7.740419 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722692 3.028628 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206887 4.270345 1.429053 2.800965 24 C 5.545391 4.944533 3.764649 2.452510 2.425280 25 C 4.161828 3.764069 2.486884 3.718497 1.402609 26 C 3.865302 6.247969 5.756490 10.291536 6.763583 27 C 4.872210 7.236515 6.551006 10.521237 7.366524 28 C 6.127007 8.529814 7.904013 11.855477 8.746311 29 C 6.579275 8.992525 8.553769 12.908698 9.547263 30 C 5.875334 8.224128 7.968028 12.731903 9.097778 31 C 4.534171 6.862465 6.616147 11.492467 7.770220 32 H 6.775219 7.952554 7.069773 8.922613 7.168516 33 H 5.731830 7.624294 7.225368 11.305279 8.091922 34 H 2.424963 4.174890 3.159768 7.100839 3.773439 35 H 2.119404 4.264480 4.333112 9.803025 5.702956 36 H 3.491805 1.080595 2.215958 6.607602 2.940668 37 H 4.829046 2.741557 2.729861 4.583110 2.163346 38 H 6.866511 5.069331 4.648185 2.675324 3.408084 39 H 6.187385 5.883510 4.634031 2.675948 3.408586 40 H 3.784231 4.035140 2.687721 4.592602 2.152537 41 H 4.888305 7.131446 6.270169 9.754739 6.898846 42 H 7.643389 10.059169 9.630045 13.925768 10.617331 43 H 6.521596 8.786900 8.671807 13.628015 9.876388 44 H 3.380706 5.140472 5.009547 9.886039 6.131316 45 H 2.556094 3.926735 3.539920 8.133377 4.485722 46 H 2.767020 4.796523 4.187919 8.574000 5.084242 47 H 2.690502 4.482202 4.395347 9.435550 5.581934 48 H 3.436352 5.706921 5.403328 10.241731 6.526337 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790547 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036856 9.077968 9.032044 7.923397 6.713104 27 C 8.699036 9.606432 9.360530 8.138320 7.054124 28 C 10.082296 10.989701 10.719053 9.474692 8.415080 29 C 10.847258 11.854340 11.709786 10.519759 9.378723 30 C 10.332472 11.439675 11.458109 10.362633 9.132411 31 C 8.979018 10.110190 10.190369 9.147529 7.885508 32 H 7.943619 8.395257 8.128085 7.365151 6.854965 33 H 9.105218 10.071969 10.136119 9.237174 8.178867 34 H 5.104338 5.999787 5.847221 4.730709 3.536793 35 H 6.804390 8.074366 8.403292 7.546328 6.171305 36 H 2.932224 4.252800 5.275670 5.288825 4.291809 37 H 1.085023 2.132937 3.389761 3.875340 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248781 9.041551 8.664544 7.390569 6.407691 42 H 11.924354 12.920346 12.746742 11.536020 10.416960 43 H 11.065008 12.224408 12.325617 11.275720 10.012788 44 H 7.095784 8.254527 8.567906 7.791615 6.555229 45 H 5.426030 6.526868 6.826059 6.107620 4.917611 46 H 6.441026 7.428545 7.307730 6.150714 4.920178 47 H 6.779453 7.936121 8.091518 7.126698 5.814410 48 H 7.832109 8.935125 8.935173 7.822329 6.540114 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629887 5.619045 6.440049 7.202219 7.211412 33 H 3.172098 3.703073 4.116907 4.106681 3.623236 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766023 4.043799 5.001904 5.059572 4.106496 36 H 7.302216 8.312806 9.601026 10.033280 9.220299 37 H 8.340913 9.144485 10.515076 11.166584 10.527315 38 H 10.056265 10.630382 12.016002 12.851361 12.390587 39 H 8.145731 8.175667 9.457387 10.594660 10.579510 40 H 5.894225 6.118612 7.456597 8.468951 8.314572 41 H 2.147720 1.082751 2.148129 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744967 3.995998 4.936605 4.994404 4.058952 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324191 3.653534 4.732298 5.436898 5.220210 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192165 3.926551 4.232583 3.843515 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117325 4.163051 0.000000 34 H 4.435089 5.036660 4.986994 0.000000 35 H 2.835090 7.123750 4.777166 3.475618 0.000000 36 H 7.860569 8.756936 8.545807 5.217593 5.207686 37 H 9.150183 8.398873 9.278503 5.632658 6.818050 38 H 11.044891 9.150075 10.910354 7.023256 8.942718 39 H 9.442011 7.419425 9.515433 5.019784 8.084187 40 H 7.127369 6.491195 7.595221 2.753132 5.630441 41 H 3.369629 5.282288 4.264295 3.172369 4.523660 42 H 3.390745 7.983846 4.873782 6.933488 6.066397 43 H 2.136478 7.999716 4.121409 6.557029 4.578819 44 H 2.812320 5.156041 2.675530 3.644547 2.557505 45 H 4.109067 4.601949 3.786087 2.558158 3.022579 46 H 4.247112 7.425426 6.268207 2.646996 3.063004 47 H 4.426437 8.600801 6.839906 3.875611 2.512434 48 H 3.062677 7.887861 5.748543 3.742686 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312353 0.000000 38 H 4.712337 2.456642 0.000000 39 H 6.302766 4.960081 4.306718 0.000000 40 H 4.763959 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804961 10.087226 7.326297 5.427417 42 H 11.096037 12.249646 13.922741 11.569335 9.486856 43 H 9.734044 11.176867 13.144216 11.544633 9.236379 44 H 6.031433 7.107639 9.061847 8.306724 6.113775 45 H 4.832163 5.528349 7.345160 6.678953 4.606691 46 H 5.807452 6.876703 8.453536 6.377366 4.041513 47 H 5.372311 6.965127 8.864943 7.545325 5.157986 48 H 6.703058 8.112085 9.924217 8.087365 5.702720 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994784 4.537603 0.000000 45 H 4.566657 7.201652 6.089243 1.771889 0.000000 46 H 3.494573 6.391091 6.054796 4.766831 4.410026 47 H 4.896183 6.870495 5.981924 4.905971 4.824392 48 H 3.557188 5.128731 4.539440 4.414295 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722097 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1842571242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2580. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2274 261. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2580. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3506 3338. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000026 0.000000573 0.000000366 2 9 0.000000362 0.000001030 0.000000606 3 9 -0.000000303 0.000000393 -0.000000107 4 8 -0.000000058 -0.000000063 -0.000000178 5 7 0.000000620 -0.000000235 0.000000532 6 7 0.000000549 -0.000000422 0.000000179 7 7 0.000001217 -0.000000411 0.000000449 8 7 -0.000000149 0.000000061 -0.000000224 9 7 -0.000000437 -0.000001997 -0.000001107 10 6 0.000000793 -0.000000724 0.000000246 11 6 0.000000678 -0.000000235 0.000000582 12 6 0.000000607 0.000000216 0.000000302 13 6 -0.000000012 0.000000409 0.000000182 14 6 -0.000000169 0.000000493 0.000000109 15 6 -0.000000605 0.000000851 -0.000000039 16 6 -0.000000135 0.000000399 0.000000155 17 6 -0.000000124 0.000000264 -0.000000016 18 6 -0.000000157 -0.000000084 -0.000000103 19 6 -0.000000483 -0.000001573 -0.000001033 20 6 -0.000000185 -0.000000490 -0.000000427 21 6 -0.000000070 -0.000000701 -0.000000266 22 6 -0.000000049 -0.000001119 -0.000000544 23 6 -0.000000270 -0.000001316 -0.000000686 24 6 -0.000000447 -0.000001089 -0.000000623 25 6 -0.000000360 -0.000000699 -0.000000558 26 6 0.000000016 0.000000517 0.000000208 27 6 -0.000000152 0.000000346 0.000000074 28 6 -0.000000297 0.000000639 0.000000084 29 6 -0.000000013 0.000000907 0.000000328 30 6 0.000000101 0.000001066 0.000000608 31 6 0.000000060 0.000000939 0.000000402 32 1 0.000000925 -0.000001040 0.000000193 33 1 0.000000830 0.000000275 0.000000610 34 1 -0.000000158 -0.000000151 -0.000000067 35 1 -0.000000006 0.000000905 0.000000347 36 1 -0.000000042 0.000000175 0.000000061 37 1 0.000000059 -0.000000552 -0.000000146 38 1 -0.000000055 -0.000001207 -0.000000532 39 1 -0.000000592 -0.000001238 -0.000000912 40 1 -0.000000455 -0.000000574 -0.000000556 41 1 -0.000000288 0.000000100 -0.000000123 42 1 -0.000000087 0.000001074 0.000000380 43 1 0.000000227 0.000001361 0.000000697 44 1 0.000000593 0.000000436 0.000000612 45 1 0.000000467 0.000000048 0.000000302 46 1 -0.000000684 0.000000528 -0.000000253 47 1 -0.000000690 0.000000967 -0.000000086 48 1 -0.000000595 0.000000950 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001997 RMS 0.000000586 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 0.000000049 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= 1.86D-11 DEPred=-1.99D-11 R=-9.35D-01 Trust test=-9.35D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00195 0.00254 0.00307 0.00398 0.00490 Eigenvalues --- 0.00796 0.00942 0.01221 0.01429 0.01625 Eigenvalues --- 0.01797 0.01919 0.02042 0.02068 0.02078 Eigenvalues --- 0.02129 0.02140 0.02163 0.02175 0.02185 Eigenvalues --- 0.02193 0.02202 0.02208 0.02229 0.02233 Eigenvalues --- 0.02240 0.02253 0.02267 0.02300 0.02400 Eigenvalues --- 0.02480 0.02489 0.03097 0.04615 0.04637 Eigenvalues --- 0.04871 0.05099 0.05456 0.05541 0.05578 Eigenvalues --- 0.05769 0.06015 0.06482 0.06718 0.07119 Eigenvalues --- 0.07404 0.08528 0.08572 0.09839 0.12592 Eigenvalues --- 0.15005 0.15513 0.15816 0.15882 0.15952 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16021 0.16118 0.16186 0.16888 0.18488 Eigenvalues --- 0.18906 0.19280 0.20670 0.21992 0.22070 Eigenvalues --- 0.22264 0.22922 0.22964 0.23362 0.23795 Eigenvalues --- 0.23989 0.24590 0.24740 0.24823 0.24972 Eigenvalues --- 0.25077 0.25113 0.25817 0.26096 0.26622 Eigenvalues --- 0.27334 0.29140 0.29390 0.29471 0.31083 Eigenvalues --- 0.32379 0.33510 0.34417 0.34481 0.34522 Eigenvalues --- 0.34584 0.34691 0.34814 0.35259 0.35345 Eigenvalues --- 0.35415 0.35446 0.35473 0.35491 0.35579 Eigenvalues --- 0.35696 0.35965 0.36044 0.36368 0.36887 Eigenvalues --- 0.39651 0.40394 0.40982 0.41844 0.42339 Eigenvalues --- 0.42854 0.44063 0.45359 0.45668 0.46526 Eigenvalues --- 0.46703 0.46822 0.47453 0.47591 0.47724 Eigenvalues --- 0.47990 0.48396 0.49170 0.50819 0.51479 Eigenvalues --- 0.52237 0.53736 0.54168 0.56093 0.59216 Eigenvalues --- 0.63535 0.67531 1.26033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-5.14084148D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95117683D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09361 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A79 2.11917 -0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 -0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 -0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00001 -0.00001 3.11677 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92256 0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 -0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D12 -3.11410 0.00000 0.00000 0.00001 0.00001 -3.11409 D13 0.03885 0.00000 0.00000 0.00001 0.00001 0.03886 D14 -1.55657 -0.00000 0.00000 -0.00001 -0.00001 -1.55659 D15 2.58039 -0.00000 0.00000 -0.00002 -0.00002 2.58037 D16 0.54179 -0.00000 0.00000 -0.00002 -0.00002 0.54177 D17 1.55218 -0.00000 0.00000 -0.00002 -0.00002 1.55216 D18 -0.59404 -0.00000 0.00000 -0.00002 -0.00002 -0.59406 D19 -2.63264 -0.00000 0.00000 -0.00002 -0.00002 -2.63266 D20 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 0.00000 0.00000 -0.00000 -0.00000 3.13177 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D27 -3.12398 0.00000 0.00000 0.00001 0.00001 -3.12397 D28 0.01389 0.00000 0.00000 -0.00000 -0.00000 0.01389 D29 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92767 -0.00000 0.00000 -0.00001 -0.00001 0.92766 D31 3.04236 -0.00000 0.00000 -0.00001 -0.00001 3.04235 D32 -1.12670 -0.00000 0.00000 -0.00001 -0.00001 -1.12671 D33 3.05633 -0.00000 0.00000 -0.00001 -0.00001 3.05632 D34 -1.11217 -0.00000 0.00000 -0.00001 -0.00001 -1.11218 D35 1.00195 -0.00000 0.00000 -0.00001 -0.00001 1.00195 D36 -1.13998 -0.00000 0.00000 -0.00001 -0.00001 -1.13999 D37 0.97471 -0.00000 0.00000 -0.00001 -0.00001 0.97470 D38 3.08884 -0.00000 0.00000 -0.00001 -0.00001 3.08883 D39 -1.05738 0.00000 0.00000 -0.00000 -0.00000 -1.05738 D40 1.07234 -0.00000 0.00000 -0.00000 -0.00000 1.07234 D41 3.13638 0.00000 0.00000 -0.00000 -0.00000 3.13638 D42 3.11621 -0.00000 0.00000 -0.00000 -0.00000 3.11621 D43 -1.03726 -0.00000 0.00000 -0.00000 -0.00000 -1.03726 D44 1.02678 0.00000 0.00000 -0.00000 -0.00000 1.02678 D45 1.00881 -0.00000 0.00000 -0.00000 -0.00000 1.00880 D46 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D47 -1.08062 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0.00002 0.00002 -1.76949 D66 1.34368 0.00000 0.00000 0.00001 0.00001 1.34369 D67 0.30224 0.00000 0.00000 0.00002 0.00002 0.30226 D68 -2.86776 0.00000 0.00000 0.00001 0.00001 -2.86775 D69 -0.01287 -0.00000 0.00000 -0.00000 -0.00000 -0.01287 D70 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D71 3.10378 -0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02277 0.00000 0.00000 0.00000 0.00000 -0.02276 D73 2.86922 0.00000 0.00000 0.00004 0.00004 2.86926 D74 -0.27353 0.00000 0.00000 0.00004 0.00004 -0.27349 D75 -0.28819 0.00000 0.00000 0.00004 0.00004 -0.28815 D76 2.85224 0.00000 0.00000 0.00004 0.00004 2.85229 D77 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D78 -0.02986 0.00000 0.00000 0.00000 0.00000 -0.02986 D79 -0.01006 -0.00000 0.00000 0.00000 0.00000 -0.01006 D80 3.11287 0.00000 0.00000 0.00000 0.00000 3.11288 D81 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D82 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D83 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00631 0.00000 0.00000 -0.00000 -0.00000 0.00631 D86 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D87 -3.11687 -0.00000 0.00000 -0.00000 -0.00000 -3.11687 D88 0.01531 -0.00000 0.00000 -0.00000 -0.00000 0.01531 D89 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D90 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D92 -3.13152 -0.00000 0.00000 -0.00000 -0.00000 -3.13152 D93 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D94 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D95 -0.00376 -0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13299 -0.00000 0.00000 0.00000 0.00000 -3.13299 D99 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D100 0.00485 -0.00000 0.00000 0.00000 0.00000 0.00486 D101 -3.12885 -0.00000 0.00000 0.00000 0.00000 -3.12885 D102 0.01315 -0.00000 0.00000 0.00000 0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.205982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979009 6.698545 2 9 0 -1.994853 10.816561 2.790160 3 9 0 2.389847 9.347506 -0.042772 4 8 0 1.083859 8.428609 4.478996 5 7 0 1.111224 11.213432 5.091374 6 7 0 2.123737 10.940272 5.942254 7 7 0 2.684233 12.647487 4.567204 8 7 0 -0.489079 7.380168 6.492153 9 7 0 3.766023 4.200588 11.973165 10 6 0 3.039608 11.825009 5.587941 11 6 0 1.462989 12.228895 4.281316 12 6 0 -0.109882 10.438927 5.113591 13 6 0 -0.053389 9.196322 4.181821 14 6 0 -1.352375 8.343996 4.379156 15 6 0 -1.368982 7.118757 3.455545 16 6 0 -1.474971 7.895324 5.809772 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863879 7.030633 7.772014 19 6 0 2.981161 4.682674 11.262831 20 6 0 0.123824 6.434242 8.682000 21 6 0 -0.110441 6.363670 10.063706 22 6 0 0.820121 5.787955 10.913041 23 6 0 2.016452 5.274531 10.390344 24 6 0 2.266088 5.346447 9.012747 25 6 0 1.325735 5.921564 8.172211 26 6 0 0.070942 9.646302 2.730033 27 6 0 1.187488 9.285897 1.973622 28 6 0 1.301708 9.710964 0.658683 29 6 0 0.337323 10.494430 0.043741 30 6 0 -0.781231 10.861123 0.785598 31 6 0 -0.893298 10.436211 2.099748 32 1 0 3.996165 11.881732 6.090279 33 1 0 0.807174 12.628758 3.520592 34 1 0 0.900366 7.982365 5.329519 35 1 0 -2.211016 8.978554 4.143422 36 1 0 -2.733789 7.069897 8.960446 37 1 0 -1.020545 6.777212 10.485569 38 1 0 0.630984 5.740811 11.980027 39 1 0 3.191158 4.949480 8.608511 40 1 0 1.514325 5.970451 7.105668 41 1 0 1.960580 8.673581 2.420553 42 1 0 0.460203 10.807768 -0.986858 43 1 0 -1.568152 11.472149 0.357352 44 1 0 -0.941383 11.088192 4.835024 45 1 0 -0.252766 10.114985 6.145850 46 1 0 -0.488809 6.497084 3.635189 47 1 0 -2.263942 6.518206 3.637247 48 1 0 -1.370874 7.426658 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926377 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795452 0.000000 5 N 5.446429 3.885975 5.610348 2.851490 0.000000 6 N 5.936385 5.187849 6.199052 3.087219 1.350480 7 N 7.632561 5.329543 5.677008 4.513082 2.192174 8 N 2.556075 5.270759 7.407015 2.761551 4.383727 9 N 9.349360 12.699857 13.144100 9.012920 10.177769 10 C 7.217037 5.847251 6.185882 4.073112 2.083092 11 C 6.596622 4.021804 5.278182 3.824264 1.345771 12 C 4.088695 3.015635 5.833346 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879175 2.439746 3.848407 15 C 3.715605 3.808964 5.597709 2.963038 5.059023 16 C 1.737351 4.233433 7.162256 2.933081 4.267825 17 C 1.714705 6.345605 9.526642 4.978048 5.926464 18 C 2.543279 6.358556 8.776418 4.073327 5.346276 19 C 8.189046 11.583240 12.244467 7.978233 9.177927 20 C 3.982950 7.642467 9.473311 4.750201 6.058730 21 C 4.699424 8.734055 10.830310 6.072833 7.052427 22 C 6.073968 9.959526 11.626017 6.959852 7.963187 23 C 6.764816 10.225824 11.206179 6.764760 8.010560 24 C 6.297196 9.316563 9.900818 5.608233 7.150691 25 C 4.981853 7.997110 8.964115 4.470304 6.127106 26 C 5.267685 2.375001 3.626988 2.359587 3.018943 27 C 6.424918 3.624495 2.348469 2.650015 3.666276 28 C 7.595266 4.078340 1.344689 4.035676 4.684276 29 C 7.843592 3.617407 2.352822 4.949385 5.156984 30 C 6.931108 2.343744 3.610120 4.799675 4.716483 31 C 5.610749 1.354533 4.068748 3.687877 3.684020 32 H 8.004064 6.922259 6.827655 4.796021 3.125272 33 H 6.778797 3.415984 5.095981 4.316983 2.136106 34 H 4.101051 4.781559 5.739658 0.977851 3.246686 35 H 2.845503 2.292665 6.231234 3.357268 4.114677 36 H 2.448742 7.256441 10.606464 6.041848 6.850016 37 H 4.423623 8.745567 11.361477 6.575299 7.302180 38 H 6.770360 10.821826 12.674760 7.980904 8.811001 39 H 7.122470 9.755540 9.738040 5.796373 7.478868 40 H 4.926282 7.377176 7.954322 3.623154 5.631049 41 H 6.561190 4.513804 2.589675 2.250742 3.782266 42 H 8.877063 4.504802 2.597535 5.993738 6.126442 43 H 7.373272 2.555470 4.509985 5.769250 5.445820 44 H 4.151686 2.316257 6.157919 3.361806 2.072340 45 H 3.496629 3.845482 6.772848 2.721917 2.044253 46 H 4.208789 4.651895 5.471651 2.629845 5.188884 47 H 3.463752 4.389285 6.573068 3.945371 5.962497 48 H 4.611292 3.468070 4.882075 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450116 6.443600 0.000000 9 N 9.191971 11.285771 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971486 0.000000 11 C 2.203600 1.322266 5.675255 11.354392 2.087132 12 C 2.434559 3.603242 3.376422 10.049540 3.473545 13 C 3.298539 4.421949 2.970837 10.012508 4.295788 14 C 4.611646 5.903355 2.477701 10.051607 5.733073 15 C 5.743412 6.944868 3.172310 10.365029 6.792023 16 C 4.715926 6.436304 1.304995 8.894184 5.989411 17 C 6.035490 8.042900 2.306719 7.760583 7.351292 18 C 5.249681 7.376243 1.378657 6.862566 6.556937 19 C 8.258405 10.409506 6.486788 1.163181 9.122539 20 C 5.640050 7.879826 2.462897 5.393198 6.865520 21 C 6.551580 8.803868 3.732643 4.832384 7.731849 22 C 7.276985 9.528785 4.877848 3.510261 8.350378 23 C 7.204002 9.418884 5.089921 2.592233 8.186494 24 C 6.382716 8.558205 4.252100 3.510965 7.368811 25 C 5.549499 7.751105 2.871179 4.833634 6.668318 26 C 4.025753 4.383104 4.427475 11.346582 4.661264 27 C 4.400404 4.501911 5.182644 11.510867 4.789649 28 C 5.486625 5.080461 6.532143 12.823985 5.638002 29 C 6.179199 5.532211 7.208576 13.916881 6.309591 30 C 5.919139 5.431490 6.690827 13.791371 6.212116 31 C 4.911357 4.876148 5.366192 12.572853 5.437279 32 H 2.101011 2.151116 6.367338 9.677876 1.081925 33 H 3.232455 2.149209 6.169128 12.297756 3.147015 34 H 3.259033 5.052393 1.909166 8.164059 4.405570 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905421 8.931128 3.350740 7.717316 8.204693 37 H 6.918041 9.122092 4.073498 5.635882 8.121075 38 H 8.106628 10.337695 5.835992 3.492965 9.147551 39 H 6.643636 8.709101 4.891969 3.494597 7.511304 40 H 5.140431 7.238459 2.525338 5.647573 6.237453 41 H 4.191287 4.574245 4.924598 10.701387 4.596537 42 H 7.127236 6.259272 8.281616 14.917957 7.135551 43 H 6.715956 6.098119 7.452818 14.705650 6.979615 44 H 3.262330 3.955784 4.086575 10.979609 4.118018 45 H 2.523948 4.187082 2.766766 9.224335 3.751688 46 H 5.647111 6.983145 2.990331 9.638430 6.682047 47 H 6.642247 7.932046 3.470389 10.546058 7.752096 48 H 6.087278 6.954632 4.179379 11.327155 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214227 4.789525 4.817904 3.915590 4.672657 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391913 8.972298 8.928730 8.920190 9.263474 20 C 7.398472 5.368954 5.283191 4.933639 5.478400 21 C 8.385259 6.411813 6.528686 6.146397 6.769185 22 C 9.267080 7.492000 7.595348 7.344708 7.885268 23 C 9.273065 7.683515 7.629577 7.543540 7.934341 24 C 8.390440 6.839736 6.598436 6.599146 6.872940 25 C 7.412174 5.641162 5.343149 5.237148 5.562527 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750012 3.587764 2.534549 3.622799 3.664441 28 C 4.414687 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093824 30 C 4.373485 4.400055 3.851707 4.424454 4.634585 31 C 3.677642 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637047 7.642811 33 H 1.081057 2.859021 3.599917 4.874420 5.924525 34 H 4.410022 2.664943 1.923682 2.471600 3.067171 35 H 4.907346 2.736546 2.168929 1.093389 2.154307 36 H 8.131572 5.747481 5.877201 4.951752 5.671773 37 H 8.624474 6.564725 6.820904 6.312940 7.046935 38 H 10.102357 8.352791 8.556924 8.275478 8.863712 39 H 8.642978 7.296941 6.939621 7.074876 7.214825 40 H 6.866420 5.154967 4.627402 4.613627 4.791186 41 H 4.043550 3.828278 2.726058 3.862696 3.817679 42 H 5.547868 6.138120 5.438361 6.176545 6.057199 43 H 5.015773 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732536 4.178643 46 H 6.089389 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882590 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502870 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291532 6.763583 27 C 4.872209 7.236516 6.551006 10.521232 7.366523 28 C 6.127006 8.529815 7.904013 11.855472 8.746310 29 C 6.579275 8.992528 8.553770 12.908693 9.547263 30 C 5.875335 8.224133 7.968030 12.731899 9.097779 31 C 4.534173 6.862471 6.616150 11.492463 7.770222 32 H 6.775209 7.952549 7.069754 8.922553 7.168486 33 H 5.731834 7.624319 7.225373 11.305252 8.091918 34 H 2.424963 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702956 36 H 3.491804 1.080595 2.215959 6.607607 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888302 7.131444 6.270166 9.754732 6.898843 42 H 7.643389 10.059172 9.630046 13.925763 10.617330 43 H 6.521598 8.786907 8.671810 13.628011 9.876389 44 H 3.380718 5.140497 5.009562 9.886036 6.131325 45 H 2.556096 3.926752 3.539930 8.133374 4.485727 46 H 2.767020 4.796516 4.187920 8.574013 5.084247 47 H 2.690501 4.482190 4.395345 9.435561 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077981 9.032041 7.923378 6.713083 27 C 8.699050 9.606444 9.360526 8.138299 7.054102 28 C 10.082310 10.989712 10.719049 9.474672 8.415059 29 C 10.847274 11.854352 11.709783 10.519739 9.378703 30 C 10.332489 11.439688 11.458106 10.362614 9.132393 31 C 8.979035 10.110204 10.190367 9.147511 7.885490 32 H 7.943635 8.395261 8.128034 7.365048 6.854870 33 H 9.105255 10.071993 10.136099 9.237112 8.178809 34 H 5.104354 5.999799 5.847218 4.730689 3.536769 35 H 6.804395 8.074371 8.403292 7.546323 6.171300 36 H 2.932216 4.252797 5.275675 5.288836 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664539 7.390546 6.407667 42 H 11.924369 12.920358 12.746738 11.536001 10.416941 43 H 11.065025 12.224422 12.325615 11.275703 10.012772 44 H 7.095821 8.254556 8.567907 7.791590 6.555203 45 H 5.426068 6.526897 6.826059 6.107591 4.917579 46 H 6.441024 7.428545 7.307741 6.150735 4.920199 47 H 6.779441 7.936113 8.091527 7.126723 5.814435 48 H 7.832108 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629901 5.619065 6.440075 7.202246 7.211435 33 H 3.172076 3.703036 4.116869 4.106654 3.623225 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312808 9.601027 10.033283 9.220305 37 H 8.340946 9.144515 10.515106 11.166615 10.527348 38 H 10.056287 10.630403 12.016023 12.851383 12.390609 39 H 8.145698 8.175631 9.457352 10.594627 10.579478 40 H 5.894185 6.118570 7.456558 8.468915 8.314538 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437674 46 H 3.324185 3.653526 4.732289 5.436889 5.220203 47 H 4.007456 4.726535 5.637322 5.957367 5.402895 48 H 2.666444 3.192163 3.926548 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474621 0.000000 33 H 3.117317 4.163052 0.000000 34 H 4.435089 5.036645 4.986970 0.000000 35 H 2.835092 7.123748 4.777172 3.475618 0.000000 36 H 7.860576 8.756934 8.545839 5.217596 5.207685 37 H 9.150217 8.398934 9.278581 5.632686 6.818062 38 H 11.044914 9.150108 10.910403 7.023275 8.942725 39 H 9.441980 7.419275 9.515335 5.019751 8.084179 40 H 7.127335 6.491054 7.595122 2.753080 5.630431 41 H 3.369629 5.282304 4.264254 3.172368 4.523660 42 H 3.390745 7.983877 4.873756 6.933488 6.066399 43 H 2.136478 7.999740 4.121408 6.557028 4.578822 44 H 2.812317 5.156040 2.675543 3.644548 2.557509 45 H 4.109064 4.601945 3.786094 2.558159 3.022571 46 H 4.247107 7.425422 6.268184 2.647002 3.063004 47 H 4.426436 8.600797 6.839898 3.875615 2.512435 48 H 3.062673 7.887867 5.748526 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312330 0.000000 38 H 4.712328 2.456640 0.000000 39 H 6.302779 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208477 8.804988 10.087245 7.326259 5.427371 42 H 11.096040 12.249676 13.922762 11.569302 9.486821 43 H 9.734052 11.176900 13.144239 11.544603 9.236348 44 H 6.031461 7.107706 9.061892 8.306677 6.113722 45 H 4.832183 5.528416 7.345205 6.678903 4.606628 46 H 5.807444 6.876694 8.453532 6.377394 4.041548 47 H 5.372296 6.965101 8.864926 7.545361 5.158031 48 H 6.703050 8.112080 9.924215 8.087384 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994780 4.537599 0.000000 45 H 4.566660 7.201652 6.089240 1.771889 0.000000 46 H 3.494565 6.391082 6.054790 4.766833 4.410028 47 H 4.896179 6.870491 5.981922 4.905976 4.824390 48 H 3.557187 5.128726 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846435896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2286 199. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000094 0.000000641 0.000000215 2 9 0.000000291 0.000001047 0.000000630 3 9 -0.000000371 0.000000437 -0.000000085 4 8 -0.000000136 -0.000000010 -0.000000233 5 7 0.000000700 0.000000039 0.000000250 6 7 0.000000802 -0.000000614 0.000000324 7 7 0.000000744 -0.000000407 0.000000285 8 7 -0.000000344 0.000000061 -0.000000073 9 7 -0.000000466 -0.000001975 -0.000001133 10 6 0.000000793 -0.000000872 0.000000409 11 6 0.000000851 -0.000000034 0.000000577 12 6 0.000000450 0.000000022 0.000000367 13 6 0.000000132 0.000000463 0.000000127 14 6 -0.000000161 0.000000558 0.000000172 15 6 -0.000000532 0.000000749 -0.000000052 16 6 0.000000015 0.000000385 0.000000037 17 6 0.000000022 0.000000230 0.000000008 18 6 -0.000000095 -0.000000175 -0.000000039 19 6 -0.000000250 -0.000001752 -0.000000818 20 6 -0.000000210 -0.000000480 -0.000000293 21 6 -0.000000065 -0.000000658 -0.000000441 22 6 -0.000000099 -0.000001044 -0.000000549 23 6 -0.000000428 -0.000001218 -0.000000741 24 6 -0.000000502 -0.000001085 -0.000000842 25 6 -0.000000383 -0.000000742 -0.000000495 26 6 0.000000038 0.000000513 0.000000239 27 6 -0.000000148 0.000000385 0.000000013 28 6 -0.000000209 0.000000537 0.000000186 29 6 -0.000000043 0.000000948 0.000000302 30 6 0.000000123 0.000001090 0.000000474 31 6 0.000000117 0.000000906 0.000000489 32 1 0.000000949 -0.000001019 0.000000196 33 1 0.000000888 0.000000189 0.000000703 34 1 -0.000000194 -0.000000152 -0.000000020 35 1 -0.000000032 0.000000903 0.000000332 36 1 0.000000026 0.000000165 0.000000099 37 1 0.000000071 -0.000000489 -0.000000157 38 1 -0.000000017 -0.000001193 -0.000000497 39 1 -0.000000583 -0.000001287 -0.000000890 40 1 -0.000000499 -0.000000594 -0.000000568 41 1 -0.000000287 0.000000125 -0.000000156 42 1 -0.000000085 0.000001068 0.000000385 43 1 0.000000210 0.000001363 0.000000705 44 1 0.000000589 0.000000441 0.000000521 45 1 0.000000469 0.000000060 0.000000384 46 1 -0.000000727 0.000000539 -0.000000271 47 1 -0.000000720 0.000000964 -0.000000075 48 1 -0.000000599 0.000000969 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001975 RMS 0.000000587 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 0.000000042 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 69 DE= -3.87D-11 DEPred=-2.21D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00193 0.00264 0.00303 0.00396 0.00461 Eigenvalues --- 0.00802 0.00946 0.01240 0.01421 0.01628 Eigenvalues --- 0.01797 0.01920 0.02042 0.02068 0.02079 Eigenvalues --- 0.02129 0.02141 0.02163 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02241 0.02254 0.02267 0.02300 0.02402 Eigenvalues --- 0.02480 0.02489 0.03102 0.04625 0.04636 Eigenvalues --- 0.04900 0.05102 0.05451 0.05541 0.05581 Eigenvalues --- 0.05741 0.06023 0.06505 0.06718 0.07119 Eigenvalues --- 0.07403 0.08534 0.08576 0.09858 0.12598 Eigenvalues --- 0.15030 0.15523 0.15832 0.15887 0.15953 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16021 0.16120 0.16185 0.16878 0.18516 Eigenvalues --- 0.18955 0.19271 0.20760 0.22003 0.22107 Eigenvalues --- 0.22307 0.22961 0.22970 0.23351 0.23791 Eigenvalues --- 0.23987 0.24597 0.24750 0.24825 0.24969 Eigenvalues --- 0.25077 0.25112 0.25812 0.26099 0.26626 Eigenvalues --- 0.27346 0.29141 0.29375 0.29469 0.31076 Eigenvalues --- 0.32410 0.33498 0.34437 0.34488 0.34525 Eigenvalues --- 0.34599 0.34690 0.34816 0.35272 0.35349 Eigenvalues --- 0.35415 0.35445 0.35473 0.35491 0.35584 Eigenvalues --- 0.35699 0.35965 0.36036 0.36377 0.36900 Eigenvalues --- 0.39653 0.40427 0.41030 0.41846 0.42341 Eigenvalues --- 0.42881 0.44098 0.45364 0.45738 0.46526 Eigenvalues --- 0.46737 0.46823 0.47483 0.47580 0.47736 Eigenvalues --- 0.47987 0.48382 0.49188 0.50862 0.51527 Eigenvalues --- 0.52302 0.53755 0.54170 0.56073 0.59234 Eigenvalues --- 0.63535 0.67576 1.26068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.73587806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93447994D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 -0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00000 0.00000 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D11 -3.13262 0.00000 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-0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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=-1.052821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965424 7.979015 6.698545 2 9 0 -1.994853 10.816554 2.790159 3 9 0 2.389858 9.347519 -0.042767 4 8 0 1.083863 8.428608 4.478997 5 7 0 1.111215 11.213437 5.091373 6 7 0 2.123740 10.940276 5.942240 7 7 0 2.684205 12.647516 4.567207 8 7 0 -0.489077 7.380161 6.492150 9 7 0 3.766013 4.200569 11.973164 10 6 0 3.039598 11.825027 5.587930 11 6 0 1.462963 12.228915 4.281326 12 6 0 -0.109883 10.438922 5.113593 13 6 0 -0.053385 9.196320 4.181821 14 6 0 -1.352370 8.343990 4.379153 15 6 0 -1.368971 7.118750 3.455544 16 6 0 -1.474967 7.895320 5.809769 17 6 0 -2.183586 7.277630 8.053905 18 6 0 -0.863876 7.030633 7.772014 19 6 0 2.981153 4.682659 11.262831 20 6 0 0.123825 6.434240 8.682001 21 6 0 -0.110423 6.363706 10.063710 22 6 0 0.820136 5.787987 10.913046 23 6 0 2.016447 5.274520 10.390344 24 6 0 2.266066 5.346400 9.012741 25 6 0 1.325716 5.921521 8.172206 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187496 9.285902 1.973625 28 6 0 1.301716 9.710971 0.658687 29 6 0 0.337329 10.494434 0.043744 30 6 0 -0.781227 10.861122 0.785599 31 6 0 -0.893295 10.436208 2.099748 32 1 0 3.996160 11.881754 6.090259 33 1 0 0.807136 12.628781 3.520614 34 1 0 0.900370 7.982362 5.329519 35 1 0 -2.211012 8.978545 4.143416 36 1 0 -2.733783 7.069908 8.960449 37 1 0 -1.020511 6.777282 10.485576 38 1 0 0.631013 5.740872 11.980036 39 1 0 3.191121 4.949400 8.608502 40 1 0 1.514293 5.970381 7.105659 41 1 0 1.960589 8.673589 2.420556 42 1 0 0.460209 10.807774 -0.986854 43 1 0 -1.568150 11.472146 0.357352 44 1 0 -0.941390 11.088182 4.835027 45 1 0 -0.252763 10.114979 6.145852 46 1 0 -0.488797 6.497079 3.635191 47 1 0 -2.263930 6.518196 3.637243 48 1 0 -1.370860 7.426650 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926369 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639532 4.246522 4.795453 0.000000 5 N 5.446419 3.885970 5.610345 2.851495 0.000000 6 N 5.936384 5.187844 6.199032 3.087215 1.350480 7 N 7.632550 5.329532 5.677013 4.513098 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383733 9 N 9.349359 12.699859 13.144105 9.012923 10.177786 10 C 7.217033 5.847242 6.185867 4.073118 2.083091 11 C 6.596607 4.021795 5.278196 3.824281 1.345771 12 C 4.088683 3.015636 5.833345 2.422624 1.446184 13 C 4.036794 2.886378 4.882565 1.403933 2.500468 14 C 2.848637 3.008531 5.879176 2.439746 3.848407 15 C 3.715612 3.808965 5.597712 2.963036 5.059024 16 C 1.737351 4.233431 7.162258 2.933081 4.267826 17 C 1.714705 6.345599 9.526643 4.978047 5.926457 18 C 2.543279 6.358552 8.776420 4.073326 5.346277 19 C 8.189045 11.583241 12.244472 7.978236 9.177942 20 C 3.982950 7.642465 9.473313 4.750202 6.058735 21 C 4.699424 8.734041 10.830301 6.072822 7.052406 22 C 6.073968 9.959515 11.626011 6.959843 7.963172 23 C 6.764814 10.225824 11.206184 6.764762 8.010572 24 C 6.297194 9.316574 9.900834 5.608248 7.150730 25 C 4.981851 7.997121 8.964130 4.470321 6.127145 26 C 5.267682 2.375001 3.626988 2.359587 3.018940 27 C 6.424918 3.624495 2.348469 2.650015 3.666273 28 C 7.595265 4.078340 1.344689 4.035676 4.684272 29 C 7.843589 3.617407 2.352822 4.949386 5.156978 30 C 6.931103 2.343744 3.610120 4.799675 4.716477 31 C 5.610744 1.354533 4.068748 3.687877 3.684015 32 H 8.004064 6.922250 6.827631 4.796024 3.125272 33 H 6.778775 3.415974 5.096015 4.317005 2.136106 34 H 4.101050 4.781559 5.739659 0.977851 3.246693 35 H 2.845502 2.292663 6.231234 3.357268 4.114676 36 H 2.448743 7.256435 10.606465 6.041846 6.850007 37 H 4.423625 8.745542 11.361459 6.575277 7.302134 38 H 6.770361 10.821809 12.674747 7.980889 8.810972 39 H 7.122468 9.755559 9.738066 5.796398 7.478928 40 H 4.926278 7.377197 7.954349 3.623190 5.631115 41 H 6.561191 4.513805 2.589674 2.250743 3.782265 42 H 8.877061 4.504802 2.597535 5.993739 6.126436 43 H 7.373267 2.555470 4.509985 5.769251 5.445813 44 H 4.151666 2.316258 6.157921 3.361806 2.072339 45 H 3.496619 3.845485 6.772846 2.721915 2.044254 46 H 4.208795 4.651897 5.471657 2.629843 5.188887 47 H 3.463763 4.389286 6.573072 3.945369 5.962498 48 H 4.611299 3.468073 4.882077 3.364857 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443613 0.000000 9 N 9.191995 11.285806 7.632635 0.000000 10 C 1.321785 1.358185 5.746825 9.971523 0.000000 11 C 2.203600 1.322266 5.675264 11.354417 2.087132 12 C 2.434560 3.603242 3.376422 10.049544 3.473545 13 C 3.298535 4.421954 2.970838 10.012510 4.295787 14 C 4.611646 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944874 3.172307 10.365023 6.792024 16 C 4.715931 6.436307 1.304995 8.894183 5.989417 17 C 6.035492 8.042893 2.306719 7.760582 7.351293 18 C 5.249689 7.376249 1.378657 6.862565 6.556947 19 C 8.258428 10.409539 6.486787 1.163181 9.122573 20 C 5.640063 7.879839 2.462897 5.393198 6.865536 21 C 6.551565 8.803849 3.732640 4.832384 7.731835 22 C 7.276976 9.528775 4.877845 3.510262 8.350373 23 C 7.204022 9.418911 5.089920 2.592233 8.186523 24 C 6.382765 8.558265 4.252103 3.510965 7.368873 25 C 5.549549 7.751162 2.871182 4.833634 6.668377 26 C 4.025742 4.383105 4.427476 11.346585 4.661256 27 C 4.400387 4.501916 5.182646 11.510871 4.789638 28 C 5.486606 5.080463 6.532144 12.823989 5.637987 29 C 6.179182 5.532206 7.208577 13.916885 6.309575 30 C 5.919125 5.431481 6.690828 13.791374 6.212101 31 C 4.911347 4.876140 5.366192 12.572856 5.437268 32 H 2.101011 2.151116 6.367354 9.677921 1.081925 33 H 3.232455 2.149209 6.169134 12.297778 3.147015 34 H 3.259036 5.052410 1.909168 8.164061 4.405581 35 H 5.086672 6.132218 3.322115 10.948007 6.144753 36 H 6.905423 8.931118 3.350740 7.717312 8.204692 37 H 6.918002 9.122043 4.073492 5.635883 8.121032 38 H 8.106603 10.337667 5.835988 3.492965 9.147526 39 H 6.643708 8.709191 4.891973 3.494596 7.511395 40 H 5.140509 7.238547 2.525344 5.647574 6.237543 41 H 4.191270 4.574257 4.924601 10.701392 4.596529 42 H 7.127218 6.259266 8.281617 14.917962 7.135533 43 H 6.715944 6.098106 7.452817 14.705653 6.979600 44 H 3.262333 3.955779 4.086571 10.979611 4.118017 45 H 2.523954 4.187081 2.766766 9.224336 3.751691 46 H 5.647108 6.983156 2.990327 9.638421 6.682050 47 H 6.642247 7.932050 3.470386 10.546051 7.752099 48 H 6.087271 6.954636 4.179376 11.327148 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900471 3.918925 2.564087 1.534452 0.000000 16 C 5.454138 2.969517 2.522640 1.504326 2.481265 17 C 7.214215 4.789514 4.817900 3.915590 4.672662 18 C 6.679912 4.387727 4.270431 3.670836 4.346815 19 C 10.391935 8.972302 8.928732 8.920190 9.263469 20 C 7.398479 5.368951 5.283191 4.933639 5.478398 21 C 8.385237 6.411790 6.528673 6.146393 6.769187 22 C 9.267065 7.491982 7.595338 7.344705 7.885268 23 C 9.273083 7.683517 7.629579 7.543539 7.934336 24 C 8.390488 6.839757 6.598449 6.599149 6.872930 25 C 7.412220 5.641185 5.343163 5.237150 5.562517 26 C 3.318751 2.518393 1.525001 2.537999 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414698 4.729558 3.809677 4.770186 4.655597 29 C 4.715143 5.089838 4.354474 5.125940 5.093827 30 C 4.373483 4.400056 3.851707 4.424454 4.634587 31 C 3.677640 3.114001 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220393 6.637050 7.642811 33 H 1.081057 2.859019 3.599929 4.874423 5.924535 34 H 4.410038 2.664943 1.923682 2.471600 3.067168 35 H 4.907343 2.736547 2.168929 1.093389 2.154307 36 H 8.131557 5.747469 5.877197 4.951753 5.671779 37 H 8.624423 6.564683 6.820880 6.312932 7.046941 38 H 10.102326 8.352762 8.556908 8.275473 8.863715 39 H 8.643051 7.296977 6.939643 7.074881 7.214811 40 H 6.866495 5.155011 4.627432 4.613633 4.791169 41 H 4.043568 3.828277 2.726058 3.862698 3.817682 42 H 5.547872 6.138120 5.438361 6.176545 6.057202 43 H 5.015767 5.080937 4.701112 5.099687 5.347010 44 H 2.718229 1.091119 2.189606 2.811995 4.224002 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089401 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740419 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028626 2.502869 3.717749 1.403200 22 C 5.979279 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206887 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486884 3.718497 1.402609 26 C 3.865302 6.247970 5.756491 10.291535 6.763583 27 C 4.872210 7.236516 6.551006 10.521236 7.366524 28 C 6.127007 8.529815 7.904013 11.855476 8.746311 29 C 6.579275 8.992526 8.553770 12.908697 9.547263 30 C 5.875334 8.224129 7.968029 12.731901 9.097778 31 C 4.534172 6.862467 6.616148 11.492466 7.770221 32 H 6.775217 7.952555 7.069769 8.922596 7.168508 33 H 5.731831 7.624301 7.225369 11.305271 8.091920 34 H 2.424963 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333112 9.803025 5.702956 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829048 2.741554 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408586 40 H 3.784230 4.035143 2.687722 4.592601 2.152537 41 H 4.888304 7.131446 6.270168 9.754737 6.898846 42 H 7.643389 10.059170 9.630045 13.925767 10.617330 43 H 6.521596 8.786902 8.671808 13.628014 9.876388 44 H 3.380709 5.140480 5.009551 9.886037 6.131318 45 H 2.556095 3.926741 3.539923 8.133375 4.485723 46 H 2.767021 4.796521 4.187920 8.574005 5.084245 47 H 2.690502 4.482198 4.395347 9.435554 5.581935 48 H 3.436352 5.706919 5.403328 10.241735 6.526339 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077972 9.032043 7.923391 6.713097 27 C 8.699040 9.606436 9.360529 8.138314 7.054117 28 C 10.082301 10.989704 10.719052 9.474686 8.415074 29 C 10.847263 11.854344 11.709785 10.519753 9.378717 30 C 10.332477 11.439679 11.458108 10.362627 9.132405 31 C 8.979023 10.110194 10.190368 9.147523 7.885502 32 H 7.943626 8.395261 8.128071 7.365119 6.854936 33 H 9.105229 10.071976 10.136113 9.237154 8.178849 34 H 5.104343 5.999791 5.847220 4.730703 3.536785 35 H 6.804391 8.074368 8.403292 7.546326 6.171303 36 H 2.932221 4.252799 5.275671 5.288828 4.291812 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248785 9.041555 8.664543 7.390562 6.407684 42 H 11.924359 12.920349 12.746741 11.536015 10.416955 43 H 11.065013 12.224412 12.325616 11.275714 10.012783 44 H 7.095795 8.254535 8.567905 7.791606 6.555220 45 H 5.426041 6.526876 6.826058 6.107610 4.917600 46 H 6.441026 7.428546 7.307735 6.150722 4.920186 47 H 6.779450 7.936118 8.091522 7.126707 5.814418 48 H 7.832109 8.935126 8.935177 7.822334 6.540119 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629890 5.619049 6.440054 7.202225 7.211417 33 H 3.172093 3.703064 4.116898 4.106675 3.623234 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059572 4.106497 36 H 7.302218 8.312807 9.601027 10.033281 9.220301 37 H 8.340923 9.144495 10.515086 11.166594 10.527325 38 H 10.056272 10.630389 12.016009 12.851368 12.390593 39 H 8.145721 8.175656 9.457377 10.594650 10.579500 40 H 5.894213 6.118599 7.456585 8.468940 8.314561 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744966 3.995997 4.936603 4.994403 4.058951 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324189 3.653532 4.732295 5.436895 5.220208 47 H 4.007458 4.726538 5.637325 5.957369 5.402896 48 H 2.666446 3.192165 3.926551 4.232582 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474608 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036655 4.986987 0.000000 35 H 2.835090 7.123749 4.777167 3.475618 0.000000 36 H 7.860571 8.756939 8.545817 5.217594 5.207686 37 H 9.150193 8.398895 9.278526 5.632666 6.818053 38 H 11.044898 9.150088 10.910368 7.023262 8.942720 39 H 9.442001 7.419378 9.515403 5.019773 8.084185 40 H 7.127358 6.491150 7.595190 2.753115 5.630438 41 H 3.369629 5.282290 4.264286 3.172369 4.523660 42 H 3.390745 7.983853 4.873776 6.933489 6.066397 43 H 2.136478 7.999721 4.121409 6.557029 4.578820 44 H 2.812319 5.156041 2.675532 3.644546 2.557505 45 H 4.109066 4.601949 3.786089 2.558158 3.022577 46 H 4.247110 7.425424 6.268201 2.646998 3.063004 47 H 4.426437 8.600799 6.839905 3.875612 2.512434 48 H 3.062676 7.887862 5.748539 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312346 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302770 4.960081 4.306718 0.000000 40 H 4.763964 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804970 10.087232 7.326286 5.427403 42 H 11.096038 12.249656 13.922748 11.569325 9.486845 43 H 9.734047 11.176877 13.144223 11.544624 9.236369 44 H 6.031442 7.107659 9.061861 8.306708 6.113757 45 H 4.832170 5.528369 7.345173 6.678936 4.606670 46 H 5.807450 6.876701 8.453535 6.377376 4.041525 47 H 5.372306 6.965119 8.864938 7.545337 5.158001 48 H 6.703055 8.112083 9.924217 8.087372 5.702728 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994783 4.537602 0.000000 45 H 4.566658 7.201652 6.089242 1.771889 0.000000 46 H 3.494571 6.391088 6.054793 4.766831 4.410026 47 H 4.896182 6.870494 5.981923 4.905972 4.824391 48 H 3.557189 5.128730 4.539438 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843795108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000018 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2809 412. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-15 for 3052 2484. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000053 0.000000590 0.000000323 2 9 0.000000329 0.000001048 0.000000627 3 9 -0.000000338 0.000000406 -0.000000081 4 8 -0.000000069 -0.000000050 -0.000000118 5 7 0.000000522 -0.000000280 0.000000472 6 7 0.000000640 -0.000000461 0.000000220 7 7 0.000001157 -0.000000505 0.000000577 8 7 -0.000000114 0.000000049 -0.000000221 9 7 -0.000000438 -0.000001987 -0.000001108 10 6 0.000000852 -0.000000597 0.000000164 11 6 0.000000838 -0.000000111 0.000000537 12 6 0.000000493 0.000000211 0.000000341 13 6 -0.000000018 0.000000316 0.000000175 14 6 -0.000000166 0.000000581 0.000000134 15 6 -0.000000593 0.000000822 -0.000000050 16 6 -0.000000173 0.000000408 0.000000100 17 6 -0.000000141 0.000000225 0.000000030 18 6 -0.000000182 -0.000000071 -0.000000093 19 6 -0.000000420 -0.000001632 -0.000000972 20 6 -0.000000181 -0.000000507 -0.000000371 21 6 -0.000000098 -0.000000686 -0.000000277 22 6 -0.000000122 -0.000001086 -0.000000523 23 6 -0.000000261 -0.000001313 -0.000000698 24 6 -0.000000423 -0.000001100 -0.000000683 25 6 -0.000000376 -0.000000692 -0.000000584 26 6 -0.000000003 0.000000536 0.000000211 27 6 -0.000000156 0.000000362 0.000000050 28 6 -0.000000242 0.000000616 0.000000075 29 6 -0.000000037 0.000000912 0.000000348 30 6 0.000000114 0.000001073 0.000000558 31 6 0.000000104 0.000000910 0.000000419 32 1 0.000000880 -0.000001056 0.000000179 33 1 0.000000804 0.000000247 0.000000603 34 1 -0.000000148 -0.000000133 -0.000000128 35 1 -0.000000007 0.000000882 0.000000347 36 1 -0.000000020 0.000000187 0.000000049 37 1 0.000000079 -0.000000539 -0.000000156 38 1 -0.000000048 -0.000001199 -0.000000511 39 1 -0.000000581 -0.000001254 -0.000000918 40 1 -0.000000466 -0.000000576 -0.000000560 41 1 -0.000000276 0.000000097 -0.000000128 42 1 -0.000000087 0.000001073 0.000000381 43 1 0.000000227 0.000001361 0.000000702 44 1 0.000000588 0.000000440 0.000000598 45 1 0.000000478 0.000000032 0.000000320 46 1 -0.000000689 0.000000520 -0.000000256 47 1 -0.000000690 0.000000977 -0.000000080 48 1 -0.000000595 0.000000954 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001987 RMS 0.000000585 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 0.000000034 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 70 DE= 4.73D-11 DEPred=-1.05D-11 R=-4.49D+00 Trust test=-4.49D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00195 0.00255 0.00307 0.00397 0.00487 Eigenvalues --- 0.00797 0.00942 0.01225 0.01427 0.01626 Eigenvalues --- 0.01797 0.01920 0.02042 0.02068 0.02078 Eigenvalues --- 0.02129 0.02140 0.02163 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02240 0.02254 0.02267 0.02300 0.02400 Eigenvalues --- 0.02480 0.02489 0.03098 0.04619 0.04637 Eigenvalues --- 0.04875 0.05101 0.05459 0.05541 0.05579 Eigenvalues --- 0.05767 0.06013 0.06483 0.06717 0.07125 Eigenvalues --- 0.07405 0.08530 0.08574 0.09848 0.12598 Eigenvalues --- 0.15026 0.15517 0.15819 0.15883 0.15953 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16015 Eigenvalues --- 0.16021 0.16119 0.16187 0.16887 0.18484 Eigenvalues --- 0.18921 0.19280 0.20711 0.21993 0.22081 Eigenvalues --- 0.22258 0.22921 0.22966 0.23362 0.23797 Eigenvalues --- 0.23986 0.24589 0.24746 0.24824 0.24971 Eigenvalues --- 0.25076 0.25114 0.25817 0.26108 0.26610 Eigenvalues --- 0.27338 0.29145 0.29398 0.29469 0.31084 Eigenvalues --- 0.32404 0.33503 0.34423 0.34482 0.34522 Eigenvalues --- 0.34584 0.34690 0.34815 0.35264 0.35347 Eigenvalues --- 0.35415 0.35445 0.35473 0.35491 0.35583 Eigenvalues --- 0.35697 0.35965 0.36056 0.36378 0.36902 Eigenvalues --- 0.39649 0.40412 0.40984 0.41835 0.42341 Eigenvalues --- 0.42863 0.44080 0.45360 0.45690 0.46530 Eigenvalues --- 0.46703 0.46821 0.47463 0.47581 0.47732 Eigenvalues --- 0.47988 0.48397 0.49171 0.50854 0.51481 Eigenvalues --- 0.52249 0.53749 0.54162 0.56091 0.59212 Eigenvalues --- 0.63582 0.67548 1.26051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.14005107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94821449D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 -0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -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=-9.250477D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979009 6.698545 2 9 0 -1.994853 10.816561 2.790160 3 9 0 2.389848 9.347507 -0.042771 4 8 0 1.083859 8.428608 4.478996 5 7 0 1.111223 11.213432 5.091374 6 7 0 2.123738 10.940272 5.942252 7 7 0 2.684232 12.647489 4.567204 8 7 0 -0.489079 7.380168 6.492153 9 7 0 3.766023 4.200587 11.973165 10 6 0 3.039607 11.825009 5.587940 11 6 0 1.462988 12.228897 4.281317 12 6 0 -0.109881 10.438926 5.113592 13 6 0 -0.053388 9.196322 4.181821 14 6 0 -1.352375 8.343996 4.379156 15 6 0 -1.368982 7.118757 3.455545 16 6 0 -1.474971 7.895324 5.809772 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863879 7.030632 7.772014 19 6 0 2.981161 4.682674 11.262831 20 6 0 0.123824 6.434242 8.682001 21 6 0 -0.110440 6.363672 10.063706 22 6 0 0.820122 5.787957 10.913041 23 6 0 2.016452 5.274530 10.390344 24 6 0 2.266087 5.346445 9.012746 25 6 0 1.325734 5.921562 8.172211 26 6 0 0.070942 9.646302 2.730033 27 6 0 1.187489 9.285897 1.973623 28 6 0 1.301708 9.710964 0.658684 29 6 0 0.337323 10.494430 0.043742 30 6 0 -0.781230 10.861123 0.785598 31 6 0 -0.893298 10.436211 2.099748 32 1 0 3.996165 11.881733 6.090277 33 1 0 0.807171 12.628760 3.520594 34 1 0 0.900366 7.982364 5.329519 35 1 0 -2.211016 8.978554 4.143421 36 1 0 -2.733789 7.069897 8.960446 37 1 0 -1.020544 6.777216 10.485570 38 1 0 0.630985 5.740815 11.980028 39 1 0 3.191156 4.949476 8.608510 40 1 0 1.514323 5.970448 7.105668 41 1 0 1.960581 8.673581 2.420553 42 1 0 0.460203 10.807768 -0.986857 43 1 0 -1.568152 11.472149 0.357352 44 1 0 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6.345605 9.526642 4.978048 5.926464 18 C 2.543279 6.358555 8.776419 4.073327 5.346277 19 C 8.189046 11.583240 12.244467 7.978233 9.177927 20 C 3.982950 7.642466 9.473311 4.750201 6.058730 21 C 4.699424 8.734054 10.830309 6.072833 7.052426 22 C 6.073968 9.959525 11.626017 6.959852 7.963186 23 C 6.764815 10.225823 11.206180 6.764760 8.010560 24 C 6.297196 9.316563 9.900819 5.608234 7.150693 25 C 4.981853 7.997111 8.964116 4.470304 6.127108 26 C 5.267685 2.375001 3.626988 2.359587 3.018942 27 C 6.424919 3.624495 2.348469 2.650015 3.666276 28 C 7.595266 4.078340 1.344689 4.035676 4.684275 29 C 7.843592 3.617407 2.352822 4.949385 5.156983 30 C 6.931108 2.343744 3.610120 4.799675 4.716483 31 C 5.610749 1.354533 4.068748 3.687877 3.684020 32 H 8.004065 6.922258 6.827652 4.796022 3.125272 33 H 6.778796 3.415983 5.095984 4.316985 2.136106 34 H 4.101051 4.781559 5.739658 0.977851 3.246686 35 H 2.845503 2.292665 6.231234 3.357268 4.114677 36 H 2.448742 7.256441 10.606464 6.041848 6.850016 37 H 4.423623 8.745565 11.361476 6.575298 7.302177 38 H 6.770360 10.821825 12.674760 7.980903 8.811000 39 H 7.122470 9.755541 9.738041 5.796374 7.478871 40 H 4.926282 7.377177 7.954323 3.623156 5.631052 41 H 6.561191 4.513804 2.589675 2.250742 3.782266 42 H 8.877063 4.504802 2.597535 5.993738 6.126441 43 H 7.373272 2.555470 4.509985 5.769250 5.445819 44 H 4.151685 2.316258 6.157919 3.361806 2.072340 45 H 3.496629 3.845482 6.772848 2.721917 2.044253 46 H 4.208789 4.651895 5.471652 2.629844 5.188884 47 H 3.463752 4.389285 6.573069 3.945371 5.962497 48 H 4.611293 3.468070 4.882075 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191972 11.285773 7.632635 0.000000 10 C 1.321785 1.358185 5.746812 9.971489 0.000000 11 C 2.203600 1.322266 5.675256 11.354393 2.087132 12 C 2.434560 3.603242 3.376422 10.049540 3.473545 13 C 3.298539 4.421949 2.970837 10.012508 4.295788 14 C 4.611646 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172310 10.365029 6.792023 16 C 4.715926 6.436304 1.304995 8.894184 5.989412 17 C 6.035491 8.042900 2.306719 7.760583 7.351293 18 C 5.249682 7.376244 1.378657 6.862566 6.556938 19 C 8.258406 10.409509 6.486788 1.163181 9.122542 20 C 5.640051 7.879827 2.462897 5.393198 6.865521 21 C 6.551579 8.803867 3.732643 4.832384 7.731849 22 C 7.276985 9.528784 4.877848 3.510261 8.350379 23 C 7.204003 9.418886 5.089921 2.592233 8.186496 24 C 6.382718 8.558208 4.252101 3.510965 7.368815 25 C 5.549502 7.751108 2.871179 4.833634 6.668321 26 C 4.025752 4.383104 4.427475 11.346582 4.661263 27 C 4.400402 4.501911 5.182644 11.510867 4.789647 28 C 5.486623 5.080461 6.532143 12.823985 5.638000 29 C 6.179197 5.532211 7.208577 13.916881 6.309589 30 C 5.919137 5.431489 6.690827 13.791371 6.212114 31 C 4.911356 4.876147 5.366191 12.572853 5.437278 32 H 2.101011 2.151116 6.367339 9.677879 1.081925 33 H 3.232455 2.149209 6.169128 12.297758 3.147015 34 H 3.259033 5.052394 1.909166 8.164059 4.405571 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905422 8.931128 3.350740 7.717316 8.204693 37 H 6.918040 9.122090 4.073498 5.635882 8.121073 38 H 8.106627 10.337694 5.835991 3.492965 9.147550 39 H 6.643639 8.709106 4.891969 3.494597 7.511309 40 H 5.140435 7.238464 2.525338 5.647573 6.237458 41 H 4.191285 4.574246 4.924599 10.701387 4.596535 42 H 7.127234 6.259271 8.281616 14.917957 7.135549 43 H 6.715955 6.098118 7.452817 14.705650 6.979613 44 H 3.262331 3.955783 4.086574 10.979609 4.118018 45 H 2.523949 4.187082 2.766766 9.224335 3.751689 46 H 5.647111 6.983146 2.990331 9.638430 6.682047 47 H 6.642247 7.932046 3.470389 10.546058 7.752097 48 H 6.087277 6.954632 4.179379 11.327155 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969520 2.522641 1.504327 2.481264 17 C 7.214226 4.789525 4.817904 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391914 8.972298 8.928730 8.920190 9.263475 20 C 7.398473 5.368953 5.283191 4.933639 5.478400 21 C 8.385258 6.411812 6.528685 6.146397 6.769185 22 C 9.267079 7.491998 7.595347 7.344708 7.885268 23 C 9.273066 7.683515 7.629577 7.543540 7.934341 24 C 8.390443 6.839737 6.598436 6.599147 6.872940 25 C 7.412177 5.641163 5.343149 5.237148 5.562527 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750013 3.587764 2.534549 3.622799 3.664442 28 C 4.414688 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093825 30 C 4.373485 4.400055 3.851707 4.424454 4.634585 31 C 3.677642 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642811 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410023 2.664943 1.923682 2.471601 3.067171 35 H 4.907346 2.736546 2.168929 1.093389 2.154307 36 H 8.131572 5.747481 5.877201 4.951752 5.671774 37 H 8.624471 6.564722 6.820903 6.312939 7.046936 38 H 10.102355 8.352789 8.556923 8.275477 8.863712 39 H 8.642982 7.296942 6.939622 7.074876 7.214824 40 H 6.866424 5.154969 4.627404 4.613627 4.791186 41 H 4.043552 3.828278 2.726058 3.862697 3.817679 42 H 5.547868 6.138120 5.438361 6.176545 6.057199 43 H 5.015772 5.080937 4.701113 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732536 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291532 6.763583 27 C 4.872209 7.236516 6.551006 10.521232 7.366523 28 C 6.127006 8.529815 7.904013 11.855472 8.746310 29 C 6.579276 8.992528 8.553770 12.908693 9.547263 30 C 5.875335 8.224133 7.968030 12.731899 9.097779 31 C 4.534173 6.862471 6.616150 11.492463 7.770222 32 H 6.775210 7.952550 7.069756 8.922556 7.168488 33 H 5.731834 7.624318 7.225373 11.305253 8.091918 34 H 2.424963 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888302 7.131444 6.270167 9.754733 6.898843 42 H 7.643389 10.059172 9.630046 13.925763 10.617330 43 H 6.521598 8.786907 8.671810 13.628011 9.876389 44 H 3.380717 5.140496 5.009561 9.886036 6.131324 45 H 2.556096 3.926752 3.539929 8.133374 4.485727 46 H 2.767020 4.796516 4.187920 8.574013 5.084248 47 H 2.690501 4.482190 4.395345 9.435561 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077980 9.032041 7.923378 6.713084 27 C 8.699050 9.606443 9.360526 8.138300 7.054102 28 C 10.082310 10.989712 10.719049 9.474673 8.415060 29 C 10.847273 11.854352 11.709783 10.519740 9.378704 30 C 10.332488 11.439688 11.458106 10.362615 9.132394 31 C 8.979035 10.110203 10.190367 9.147512 7.885490 32 H 7.943636 8.395262 8.128036 7.365052 6.854874 33 H 9.105254 10.071992 10.136100 9.237114 8.178811 34 H 5.104353 5.999799 5.847218 4.730690 3.536770 35 H 6.804395 8.074370 8.403292 7.546323 6.171300 36 H 2.932216 4.252797 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248793 9.041561 8.664539 7.390547 6.407668 42 H 11.924369 12.920357 12.746738 11.536002 10.416942 43 H 11.065024 12.224421 12.325615 11.275703 10.012772 44 H 7.095820 8.254555 8.567907 7.791590 6.555203 45 H 5.426066 6.526896 6.826058 6.107592 4.917580 46 H 6.441024 7.428546 7.307742 6.150735 4.920199 47 H 6.779441 7.936113 8.091527 7.126722 5.814434 48 H 7.832109 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629899 5.619063 6.440073 7.202244 7.211433 33 H 3.172077 3.703038 4.116871 4.106656 3.623225 34 H 3.195929 3.611603 4.996583 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312808 9.601027 10.033283 9.220305 37 H 8.340944 9.144514 10.515105 11.166614 10.527347 38 H 10.056286 10.630402 12.016022 12.851382 12.390608 39 H 8.145699 8.175633 9.457353 10.594628 10.579479 40 H 5.894187 6.118571 7.456559 8.468916 8.314539 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437674 46 H 3.324185 3.653527 4.732290 5.436890 5.220203 47 H 4.007457 4.726535 5.637323 5.957367 5.402895 48 H 2.666444 3.192164 3.926548 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474620 0.000000 33 H 3.117318 4.163051 0.000000 34 H 4.435089 5.036646 4.986971 0.000000 35 H 2.835092 7.123748 4.777172 3.475618 0.000000 36 H 7.860576 8.756936 8.545838 5.217596 5.207685 37 H 9.150216 8.398933 9.278577 5.632685 6.818061 38 H 11.044914 9.150108 10.910401 7.023274 8.942725 39 H 9.441981 7.419281 9.515339 5.019752 8.084179 40 H 7.127336 6.491059 7.595126 2.753081 5.630431 41 H 3.369629 5.282302 4.264256 3.172368 4.523660 42 H 3.390745 7.983874 4.873758 6.933488 6.066399 43 H 2.136478 7.999738 4.121408 6.557029 4.578822 44 H 2.812317 5.156041 2.675541 3.644547 2.557508 45 H 4.109065 4.601945 3.786093 2.558159 3.022572 46 H 4.247107 7.425422 6.268185 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887866 5.748527 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312331 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302778 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208478 8.804987 10.087244 7.326260 5.427373 42 H 11.096040 12.249675 13.922762 11.569303 9.486822 43 H 9.734051 11.176899 13.144238 11.544604 9.236349 44 H 6.031460 7.107703 9.061890 8.306678 6.113723 45 H 4.832182 5.528413 7.345203 6.678905 4.606630 46 H 5.807444 6.876695 8.453533 6.377394 4.041547 47 H 5.372296 6.965102 8.864927 7.545360 5.158029 48 H 6.703050 8.112080 9.924215 8.087384 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994780 4.537599 0.000000 45 H 4.566660 7.201652 6.089240 1.771889 0.000000 46 H 3.494566 6.391083 6.054790 4.766833 4.410028 47 H 4.896180 6.870491 5.981922 4.905976 4.824390 48 H 3.557188 5.128727 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846197216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000016 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1140. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3144 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 86. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2420 2240. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000037 0.000000637 0.000000226 2 9 0.000000296 0.000001046 0.000000633 3 9 -0.000000370 0.000000433 -0.000000078 4 8 -0.000000123 -0.000000013 -0.000000189 5 7 0.000000666 0.000000013 0.000000245 6 7 0.000000802 -0.000000646 0.000000358 7 7 0.000000760 -0.000000475 0.000000381 8 7 -0.000000243 0.000000047 -0.000000110 9 7 -0.000000395 -0.000002016 -0.000001068 10 6 0.000000830 -0.000000762 0.000000314 11 6 0.000000870 0.000000012 0.000000527 12 6 0.000000422 0.000000063 0.000000363 13 6 0.000000096 0.000000394 0.000000133 14 6 -0.000000153 0.000000577 0.000000174 15 6 -0.000000552 0.000000759 -0.000000057 16 6 -0.000000095 0.000000412 0.000000029 17 6 -0.000000022 0.000000233 -0.000000003 18 6 -0.000000134 -0.000000161 -0.000000010 19 6 -0.000000557 -0.000001563 -0.000001094 20 6 -0.000000197 -0.000000483 -0.000000318 21 6 -0.000000059 -0.000000672 -0.000000353 22 6 0.000000045 -0.000001113 -0.000000588 23 6 -0.000000305 -0.000001292 -0.000000661 24 6 -0.000000502 -0.000001111 -0.000000639 25 6 -0.000000334 -0.000000762 -0.000000508 26 6 0.000000030 0.000000526 0.000000228 27 6 -0.000000150 0.000000386 0.000000016 28 6 -0.000000204 0.000000552 0.000000162 29 6 -0.000000045 0.000000939 0.000000317 30 6 0.000000124 0.000001089 0.000000479 31 6 0.000000120 0.000000901 0.000000485 32 1 0.000000938 -0.000001039 0.000000204 33 1 0.000000875 0.000000187 0.000000706 34 1 -0.000000186 -0.000000141 -0.000000063 35 1 -0.000000025 0.000000893 0.000000335 36 1 0.000000018 0.000000171 0.000000094 37 1 0.000000067 -0.000000478 -0.000000159 38 1 -0.000000032 -0.000001168 -0.000000529 39 1 -0.000000621 -0.000001281 -0.000000911 40 1 -0.000000505 -0.000000600 -0.000000581 41 1 -0.000000286 0.000000121 -0.000000151 42 1 -0.000000086 0.000001071 0.000000383 43 1 0.000000212 0.000001362 0.000000705 44 1 0.000000594 0.000000436 0.000000538 45 1 0.000000476 0.000000049 0.000000379 46 1 -0.000000715 0.000000531 -0.000000268 47 1 -0.000000709 0.000000970 -0.000000076 48 1 -0.000000597 0.000000965 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002016 RMS 0.000000586 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 0.000000046 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= -4.91D-11 DEPred=-9.25D-12 R= 5.31D+00 Trust test= 5.31D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00193 0.00269 0.00301 0.00395 0.00452 Eigenvalues --- 0.00804 0.00948 0.01248 0.01421 0.01628 Eigenvalues --- 0.01797 0.01920 0.02043 0.02068 0.02080 Eigenvalues --- 0.02128 0.02141 0.02162 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02242 0.02254 0.02267 0.02301 0.02403 Eigenvalues --- 0.02480 0.02489 0.03104 0.04626 0.04637 Eigenvalues --- 0.04913 0.05101 0.05451 0.05540 0.05582 Eigenvalues --- 0.05731 0.06031 0.06521 0.06716 0.07121 Eigenvalues --- 0.07404 0.08534 0.08573 0.09868 0.12596 Eigenvalues --- 0.15027 0.15525 0.15826 0.15881 0.15954 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16021 0.16121 0.16182 0.16880 0.18533 Eigenvalues --- 0.18955 0.19272 0.20750 0.22003 0.22110 Eigenvalues --- 0.22335 0.22965 0.22977 0.23349 0.23792 Eigenvalues --- 0.23985 0.24598 0.24752 0.24824 0.24971 Eigenvalues --- 0.25077 0.25113 0.25813 0.26116 0.26602 Eigenvalues --- 0.27345 0.29145 0.29384 0.29466 0.31077 Eigenvalues --- 0.32422 0.33496 0.34438 0.34488 0.34525 Eigenvalues --- 0.34605 0.34689 0.34815 0.35273 0.35350 Eigenvalues --- 0.35415 0.35444 0.35472 0.35492 0.35588 Eigenvalues --- 0.35699 0.35965 0.36048 0.36383 0.36907 Eigenvalues --- 0.39659 0.40430 0.40933 0.41819 0.42349 Eigenvalues --- 0.42885 0.44112 0.45360 0.45839 0.46549 Eigenvalues --- 0.46732 0.46824 0.47474 0.47573 0.47748 Eigenvalues --- 0.47987 0.48376 0.49188 0.50859 0.51523 Eigenvalues --- 0.52328 0.53770 0.54164 0.56078 0.59226 Eigenvalues --- 0.63565 0.67586 1.26051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.14779960D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93251630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 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0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000033 0.000004 NO Predicted change in Energy=-1.807433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965422 7.979019 6.698546 2 9 0 -1.994853 10.816551 2.790158 3 9 0 2.389863 9.347524 -0.042764 4 8 0 1.083865 8.428609 4.478998 5 7 0 1.111212 11.213440 5.091373 6 7 0 2.123739 10.940280 5.942236 7 7 0 2.684194 12.647527 4.567209 8 7 0 -0.489076 7.380158 6.492149 9 7 0 3.766009 4.200560 11.973163 10 6 0 3.039593 11.825035 5.587928 11 6 0 1.462953 12.228923 4.281328 12 6 0 -0.109885 10.438921 5.113594 13 6 0 -0.053384 9.196319 4.181821 14 6 0 -1.352368 8.343987 4.379152 15 6 0 -1.368966 7.118747 3.455543 16 6 0 -1.474966 7.895318 5.809769 17 6 0 -2.183584 7.277635 8.053906 18 6 0 -0.863875 7.030633 7.772014 19 6 0 2.981150 4.682652 11.262829 20 6 0 0.123825 6.434239 8.682000 21 6 0 -0.110416 6.363720 10.063712 22 6 0 0.820143 5.787999 10.913047 23 6 0 2.016445 5.274515 10.390343 24 6 0 2.266057 5.346380 9.012739 25 6 0 1.325708 5.921504 8.172203 26 6 0 0.070948 9.646302 2.730034 27 6 0 1.187498 9.285904 1.973626 28 6 0 1.301719 9.710974 0.658688 29 6 0 0.337332 10.494435 0.043745 30 6 0 -0.781226 10.861121 0.785599 31 6 0 -0.893294 10.436206 2.099748 32 1 0 3.996155 11.881764 6.090255 33 1 0 0.807123 12.628789 3.520619 34 1 0 0.900372 7.982361 5.329519 35 1 0 -2.211011 8.978541 4.143414 36 1 0 -2.733780 7.069915 8.960451 37 1 0 -1.020496 6.777310 10.485580 38 1 0 0.631026 5.740897 11.980039 39 1 0 3.191105 4.949367 8.608497 40 1 0 1.514279 5.970352 7.105655 41 1 0 1.960593 8.673592 2.420558 42 1 0 0.460213 10.807775 -0.986853 43 1 0 -1.568150 11.472144 0.357352 44 1 0 -0.941394 11.088179 4.835029 45 1 0 -0.252763 10.114977 6.145852 46 1 0 -0.488792 6.497076 3.635192 47 1 0 -2.263924 6.518193 3.637242 48 1 0 -1.370854 7.426647 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926366 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639531 4.246522 4.795453 0.000000 5 N 5.446414 3.885968 5.610343 2.851497 0.000000 6 N 5.936382 5.187842 6.199026 3.087214 1.350480 7 N 7.632544 5.329528 5.677015 4.513103 2.192174 8 N 2.556075 5.270759 7.407018 2.761553 4.383736 9 N 9.349358 12.699860 13.144106 9.012924 10.177793 10 C 7.217029 5.847239 6.185863 4.073120 2.083091 11 C 6.596599 4.021792 5.278200 3.824286 1.345771 12 C 4.088677 3.015636 5.833345 2.422624 1.446184 13 C 4.036791 2.886378 4.882565 1.403933 2.500469 14 C 2.848637 3.008531 5.879177 2.439746 3.848407 15 C 3.715616 3.808966 5.597713 2.963035 5.059024 16 C 1.737351 4.233430 7.162258 2.933081 4.267826 17 C 1.714705 6.345596 9.526643 4.978046 5.926453 18 C 2.543279 6.358551 8.776420 4.073326 5.346277 19 C 8.189044 11.583242 12.244472 7.978236 9.177948 20 C 3.982949 7.642464 9.473314 4.750202 6.058737 21 C 4.699425 8.734036 10.830297 6.072817 7.052398 22 C 6.073969 9.959511 11.626007 6.959839 7.963167 23 C 6.764814 10.225824 11.206184 6.764763 8.010578 24 C 6.297194 9.316578 9.900839 5.608254 7.150746 25 C 4.981850 7.997126 8.964136 4.470328 6.127162 26 C 5.267680 2.375001 3.626988 2.359587 3.018938 27 C 6.424917 3.624495 2.348469 2.650015 3.666272 28 C 7.595264 4.078340 1.344689 4.035676 4.684270 29 C 7.843588 3.617407 2.352822 4.949386 5.156976 30 C 6.931101 2.343744 3.610120 4.799675 4.716475 31 C 5.610742 1.354533 4.068748 3.687877 3.684013 32 H 8.004061 6.922247 6.827626 4.796026 3.125272 33 H 6.778766 3.415970 5.096024 4.317011 2.136106 34 H 4.101049 4.781559 5.739658 0.977851 3.246696 35 H 2.845502 2.292663 6.231233 3.357268 4.114676 36 H 2.448743 7.256432 10.606465 6.041845 6.850002 37 H 4.423626 8.745533 11.361451 6.575268 7.302115 38 H 6.770362 10.821803 12.674741 7.980882 8.810961 39 H 7.122467 9.755567 9.738075 5.796409 7.478953 40 H 4.926276 7.377206 7.954359 3.623205 5.631142 41 H 6.561191 4.513805 2.589674 2.250743 3.782265 42 H 8.877060 4.504802 2.597535 5.993739 6.126434 43 H 7.373264 2.555470 4.509985 5.769251 5.445811 44 H 4.151657 2.316259 6.157922 3.361806 2.072339 45 H 3.496613 3.845487 6.772845 2.721914 2.044254 46 H 4.208798 4.651899 5.471660 2.629843 5.188888 47 H 3.463769 4.389286 6.573073 3.945369 5.962498 48 H 4.611302 3.468075 4.882078 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450132 6.443618 0.000000 9 N 9.192005 11.285819 7.632634 0.000000 10 C 1.321785 1.358185 5.746830 9.971536 0.000000 11 C 2.203600 1.322266 5.675268 11.354426 2.087132 12 C 2.434560 3.603242 3.376423 10.049547 3.473545 13 C 3.298534 4.421956 2.970839 10.012511 4.295788 14 C 4.611647 5.903360 2.477700 10.051605 5.733075 15 C 5.743408 6.944877 3.172305 10.365019 6.792025 16 C 4.715932 6.436308 1.304995 8.894183 5.989418 17 C 6.035491 8.042889 2.306719 7.760581 7.351291 18 C 5.249691 7.376250 1.378657 6.862564 6.556950 19 C 8.258437 10.409551 6.486787 1.163181 9.122586 20 C 5.640068 7.879844 2.462897 5.393197 6.865542 21 C 6.551558 8.803841 3.732639 4.832384 7.731828 22 C 7.276972 9.528771 4.877844 3.510261 8.350369 23 C 7.204030 9.418921 5.089920 2.592233 8.186534 24 C 6.382786 8.558289 4.252103 3.510964 7.368898 25 C 5.549569 7.751184 2.871184 4.833633 6.668401 26 C 4.025738 4.383106 4.427476 11.346586 4.661254 27 C 4.400382 4.501919 5.182646 11.510872 4.789636 28 C 5.486600 5.080464 6.532145 12.823990 5.637984 29 C 6.179177 5.532205 7.208578 13.916886 6.309570 30 C 5.919121 5.431479 6.690828 13.791375 6.212097 31 C 4.911343 4.876139 5.366192 12.572856 5.437264 32 H 2.101011 2.151116 6.367361 9.677937 1.081925 33 H 3.232455 2.149209 6.169137 12.297786 3.147015 34 H 3.259038 5.052416 1.909168 8.164062 4.405586 35 H 5.086672 6.132218 3.322115 10.948006 6.144753 36 H 6.905421 8.931113 3.350740 7.717311 8.204689 37 H 6.917984 9.122022 4.073490 5.635883 8.121013 38 H 8.106592 10.337654 5.835987 3.492965 9.147515 39 H 6.643738 8.709227 4.891974 3.494596 7.511432 40 H 5.140542 7.238582 2.525346 5.647573 6.237580 41 H 4.191266 4.574262 4.924602 10.701392 4.596528 42 H 7.127212 6.259264 8.281617 14.917962 7.135528 43 H 6.715940 6.098102 7.452817 14.705653 6.979595 44 H 3.262333 3.955778 4.086570 10.979612 4.118017 45 H 2.523955 4.187081 2.766767 9.224338 3.751691 46 H 5.647107 6.983161 2.990324 9.638416 6.682052 47 H 6.642247 7.932052 3.470384 10.546047 7.752100 48 H 6.087269 6.954638 4.179374 11.327144 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392030 1.554173 0.000000 14 C 4.798784 2.543996 1.566131 0.000000 15 C 5.900473 3.918925 2.564087 1.534452 0.000000 16 C 5.454138 2.969516 2.522640 1.504326 2.481265 17 C 7.214210 4.789509 4.817899 3.915590 4.672664 18 C 6.679912 4.387725 4.270430 3.670836 4.346815 19 C 10.391943 8.972304 8.928733 8.920189 9.263465 20 C 7.398482 5.368950 5.283191 4.933638 5.478397 21 C 8.385228 6.411781 6.528668 6.146391 6.769188 22 C 9.267060 7.491975 7.595334 7.344703 7.885268 23 C 9.273090 7.683518 7.629579 7.543539 7.934333 24 C 8.390507 6.839767 6.598454 6.599149 6.872925 25 C 7.412238 5.641195 5.343169 5.237151 5.562512 26 C 3.318753 2.518393 1.525001 2.538000 2.998041 27 C 3.750029 3.587763 2.534549 3.622800 3.664445 28 C 4.414701 4.729558 3.809677 4.770187 4.655598 29 C 4.715144 5.089838 4.354474 5.125941 5.093829 30 C 4.373482 4.400056 3.851707 4.424454 4.634588 31 C 3.677639 3.114001 2.564722 3.127909 3.615243 32 H 3.132067 4.460407 5.220393 6.637051 7.642811 33 H 1.081057 2.859019 3.599932 4.874424 5.924539 34 H 4.410044 2.664944 1.923682 2.471600 3.067166 35 H 4.907343 2.736547 2.168930 1.093389 2.154307 36 H 8.131551 5.747464 5.877195 4.951753 5.671782 37 H 8.624403 6.564666 6.820871 6.312929 7.046944 38 H 10.102313 8.352751 8.556901 8.275471 8.863716 39 H 8.643080 7.296992 6.939653 7.074882 7.214804 40 H 6.866525 5.155029 4.627444 4.613635 4.791161 41 H 4.043574 3.828277 2.726059 3.862698 3.817682 42 H 5.547872 6.138120 5.438361 6.176545 6.057203 43 H 5.015764 5.080937 4.701112 5.099687 5.347011 44 H 2.718228 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732538 4.178644 46 H 6.089406 4.226982 2.788242 2.170327 1.092454 47 H 6.849591 4.710798 3.515027 2.171380 1.092991 48 H 5.882600 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433070 0.000000 18 C 2.229690 1.371898 0.000000 19 C 7.740418 6.611022 5.699388 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028628 2.502869 3.717748 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424882 23 C 6.327734 5.206887 4.270344 1.429052 2.800965 24 C 5.545391 4.944534 3.764649 2.452509 2.425280 25 C 4.161828 3.764069 2.486884 3.718496 1.402609 26 C 3.865302 6.247969 5.756490 10.291535 6.763582 27 C 4.872210 7.236515 6.551006 10.521236 7.366524 28 C 6.127007 8.529814 7.904013 11.855476 8.746311 29 C 6.579275 8.992525 8.553769 12.908697 9.547263 30 C 5.875334 8.224128 7.968028 12.731902 9.097778 31 C 4.534171 6.862465 6.616147 11.492466 7.770220 32 H 6.775219 7.952554 7.069772 8.922611 7.168516 33 H 5.731830 7.624295 7.225368 11.305278 8.091922 34 H 2.424963 4.174890 3.159768 7.100838 3.773439 35 H 2.119404 4.264480 4.333112 9.803024 5.702956 36 H 3.491805 1.080595 2.215958 6.607602 2.940668 37 H 4.829047 2.741556 2.729861 4.583109 2.163346 38 H 6.866511 5.069330 4.648185 2.675323 3.408084 39 H 6.187385 5.883510 4.634031 2.675948 3.408585 40 H 3.784231 4.035141 2.687721 4.592601 2.152537 41 H 4.888305 7.131445 6.270169 9.754737 6.898846 42 H 7.643389 10.059169 9.630045 13.925767 10.617330 43 H 6.521596 8.786900 8.671807 13.628014 9.876388 44 H 3.380706 5.140473 5.009548 9.886038 6.131316 45 H 2.556094 3.926735 3.539920 8.133376 4.485722 46 H 2.767020 4.796522 4.187919 8.574000 5.084242 47 H 2.690502 4.482202 4.395347 9.435550 5.581934 48 H 3.436352 5.706921 5.403328 10.241731 6.526337 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790547 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036857 9.077968 9.032044 7.923396 6.713103 27 C 8.699036 9.606432 9.360529 8.138319 7.054123 28 C 10.082296 10.989701 10.719053 9.474692 8.415079 29 C 10.847259 11.854340 11.709786 10.519758 9.378722 30 C 10.332473 11.439675 11.458108 10.362632 9.132410 31 C 8.979018 10.110190 10.190368 9.147528 7.885507 32 H 7.943620 8.395258 8.128084 7.365148 6.854962 33 H 9.105220 10.071969 10.136119 9.237172 8.178865 34 H 5.104339 5.999788 5.847221 4.730708 3.536792 35 H 6.804390 8.074367 8.403292 7.546327 6.171305 36 H 2.932224 4.252800 5.275670 5.288826 4.291809 37 H 1.085023 2.132937 3.389761 3.875340 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248781 9.041551 8.664543 7.390568 6.407690 42 H 11.924355 12.920346 12.746741 11.536020 10.416959 43 H 11.065008 12.224408 12.325617 11.275719 10.012788 44 H 7.095785 8.254528 8.567906 7.791614 6.555228 45 H 5.426031 6.526869 6.826059 6.107619 4.917610 46 H 6.441026 7.428545 7.307731 6.150715 4.920179 47 H 6.779453 7.936120 8.091519 7.126699 5.814411 48 H 7.832109 8.935125 8.935174 7.822330 6.540114 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629887 5.619045 6.440049 7.202219 7.211412 33 H 3.172098 3.703073 4.116906 4.106680 3.623236 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059572 4.106497 36 H 7.302216 8.312807 9.601026 10.033280 9.220299 37 H 8.340914 9.144486 10.515078 11.166585 10.527316 38 H 10.056265 10.630383 12.016003 12.851362 12.390587 39 H 8.145730 8.175666 9.457386 10.594659 10.579509 40 H 5.894224 6.118610 7.456595 8.468950 8.314570 41 H 2.147720 1.082751 2.148129 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744967 3.995997 4.936605 4.994404 4.058952 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324190 3.653534 4.732298 5.436897 5.220210 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926551 4.232583 3.843515 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117325 4.163051 0.000000 34 H 4.435089 5.036660 4.986993 0.000000 35 H 2.835090 7.123750 4.777166 3.475618 0.000000 36 H 7.860569 8.756937 8.545808 5.217594 5.207686 37 H 9.150184 8.398876 9.278506 5.632659 6.818050 38 H 11.044892 9.150077 10.910355 7.023256 8.942718 39 H 9.442010 7.419420 9.515429 5.019782 8.084187 40 H 7.127368 6.491190 7.595218 2.753130 5.630440 41 H 3.369629 5.282287 4.264295 3.172369 4.523660 42 H 3.390745 7.983846 4.873781 6.933488 6.066397 43 H 2.136478 7.999716 4.121409 6.557029 4.578820 44 H 2.812320 5.156041 2.675530 3.644547 2.557505 45 H 4.109067 4.601949 3.786087 2.558158 3.022579 46 H 4.247112 7.425425 6.268207 2.646996 3.063004 47 H 4.426437 8.600801 6.839906 3.875611 2.512434 48 H 3.062677 7.887861 5.748543 3.742687 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312353 0.000000 38 H 4.712337 2.456642 0.000000 39 H 6.302766 4.960081 4.306718 0.000000 40 H 4.763960 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804962 10.087226 7.326296 5.427415 42 H 11.096037 12.249647 13.922741 11.569333 9.486854 43 H 9.734045 11.176868 13.144216 11.544632 9.236378 44 H 6.031434 7.107642 9.061849 8.306722 6.113773 45 H 4.832164 5.528351 7.345161 6.678951 4.606688 46 H 5.807452 6.876703 8.453536 6.377367 4.041515 47 H 5.372311 6.965127 8.864942 7.545326 5.157988 48 H 6.703058 8.112084 9.924217 8.087365 5.702721 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994784 4.537603 0.000000 45 H 4.566657 7.201652 6.089243 1.771889 0.000000 46 H 3.494573 6.391091 6.054795 4.766831 4.410026 47 H 4.896183 6.870494 5.981924 4.905971 4.824392 48 H 3.557188 5.128731 4.539440 4.414295 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722097 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843076088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000022 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2873 883. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2211 1155. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000021 0.000000580 0.000000359 2 9 0.000000361 0.000001031 0.000000608 3 9 -0.000000307 0.000000395 -0.000000105 4 8 -0.000000061 -0.000000061 -0.000000162 5 7 0.000000615 -0.000000241 0.000000530 6 7 0.000000556 -0.000000426 0.000000183 7 7 0.000001212 -0.000000417 0.000000463 8 7 -0.000000149 0.000000054 -0.000000198 9 7 -0.000000467 -0.000001978 -0.000001134 10 6 0.000000794 -0.000000714 0.000000235 11 6 0.000000696 -0.000000223 0.000000576 12 6 0.000000595 0.000000212 0.000000307 13 6 -0.000000009 0.000000398 0.000000181 14 6 -0.000000163 0.000000505 0.000000113 15 6 -0.000000606 0.000000845 -0.000000044 16 6 -0.000000138 0.000000397 0.000000160 17 6 -0.000000102 0.000000254 -0.000000015 18 6 -0.000000151 -0.000000091 -0.000000099 19 6 -0.000000262 -0.000001710 -0.000000834 20 6 -0.000000198 -0.000000485 -0.000000426 21 6 -0.000000105 -0.000000679 -0.000000300 22 6 -0.000000207 -0.000001045 -0.000000503 23 6 -0.000000297 -0.000001300 -0.000000713 24 6 -0.000000437 -0.000001072 -0.000000798 25 6 -0.000000394 -0.000000678 -0.000000591 26 6 0.000000013 0.000000518 0.000000204 27 6 -0.000000149 0.000000347 0.000000069 28 6 -0.000000292 0.000000636 0.000000085 29 6 -0.000000018 0.000000908 0.000000328 30 6 0.000000102 0.000001067 0.000000603 31 6 0.000000063 0.000000939 0.000000403 32 1 0.000000920 -0.000001041 0.000000192 33 1 0.000000827 0.000000273 0.000000608 34 1 -0.000000163 -0.000000144 -0.000000078 35 1 -0.000000006 0.000000905 0.000000345 36 1 -0.000000036 0.000000178 0.000000056 37 1 0.000000075 -0.000000557 -0.000000152 38 1 -0.000000053 -0.000001212 -0.000000499 39 1 -0.000000564 -0.000001252 -0.000000916 40 1 -0.000000457 -0.000000576 -0.000000540 41 1 -0.000000289 0.000000101 -0.000000124 42 1 -0.000000087 0.000001074 0.000000380 43 1 0.000000227 0.000001362 0.000000697 44 1 0.000000592 0.000000436 0.000000610 45 1 0.000000469 0.000000046 0.000000303 46 1 -0.000000685 0.000000528 -0.000000253 47 1 -0.000000690 0.000000967 -0.000000086 48 1 -0.000000595 0.000000949 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001978 RMS 0.000000586 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 0.000000046 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= -5.00D-12 DEPred=-1.81D-11 R= 2.77D-01 Trust test= 2.77D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00195 0.00254 0.00307 0.00397 0.00490 Eigenvalues --- 0.00796 0.00942 0.01222 0.01430 0.01626 Eigenvalues --- 0.01798 0.01920 0.02042 0.02068 0.02078 Eigenvalues --- 0.02129 0.02140 0.02163 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02241 0.02253 0.02267 0.02300 0.02400 Eigenvalues --- 0.02480 0.02489 0.03098 0.04617 0.04638 Eigenvalues --- 0.04874 0.05100 0.05459 0.05541 0.05579 Eigenvalues --- 0.05768 0.06017 0.06485 0.06717 0.07127 Eigenvalues --- 0.07406 0.08528 0.08575 0.09847 0.12596 Eigenvalues --- 0.15020 0.15515 0.15809 0.15882 0.15953 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16021 0.16120 0.16189 0.16891 0.18494 Eigenvalues --- 0.18918 0.19282 0.20689 0.21992 0.22073 Eigenvalues --- 0.22261 0.22919 0.22968 0.23361 0.23794 Eigenvalues --- 0.23986 0.24581 0.24747 0.24823 0.24973 Eigenvalues --- 0.25075 0.25115 0.25819 0.26118 0.26597 Eigenvalues --- 0.27336 0.29152 0.29404 0.29471 0.31087 Eigenvalues --- 0.32391 0.33507 0.34420 0.34481 0.34521 Eigenvalues --- 0.34583 0.34690 0.34814 0.35266 0.35347 Eigenvalues --- 0.35414 0.35442 0.35473 0.35491 0.35585 Eigenvalues --- 0.35697 0.35965 0.36058 0.36370 0.36909 Eigenvalues --- 0.39651 0.40414 0.40966 0.41827 0.42341 Eigenvalues --- 0.42856 0.44083 0.45360 0.45659 0.46535 Eigenvalues --- 0.46709 0.46821 0.47468 0.47582 0.47743 Eigenvalues --- 0.47988 0.48381 0.49145 0.50832 0.51459 Eigenvalues --- 0.52245 0.53749 0.54156 0.56098 0.59216 Eigenvalues --- 0.63617 0.67540 1.26027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.60855024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95047025D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 -0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A79 2.11917 -0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 -0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 -0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00001 -0.00001 3.11677 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 -0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D12 -3.11410 0.00000 0.00000 0.00000 0.00000 -3.11409 D13 0.03885 0.00000 0.00000 0.00001 0.00001 0.03886 D14 -1.55657 -0.00000 0.00000 -0.00001 -0.00001 -1.55659 D15 2.58039 -0.00000 0.00000 -0.00002 -0.00002 2.58037 D16 0.54179 -0.00000 0.00000 -0.00002 -0.00002 0.54177 D17 1.55218 -0.00000 0.00000 -0.00002 -0.00002 1.55216 D18 -0.59404 -0.00000 0.00000 -0.00002 -0.00002 -0.59406 D19 -2.63264 -0.00000 0.00000 -0.00002 -0.00002 -2.63266 D20 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 0.00000 0.00000 -0.00000 -0.00000 3.13177 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D27 -3.12397 0.00000 0.00000 0.00001 0.00001 -3.12397 D28 0.01389 0.00000 0.00000 -0.00000 -0.00000 0.01389 D29 3.14153 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-0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.024819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979009 6.698545 2 9 0 -1.994853 10.816561 2.790160 3 9 0 2.389847 9.347507 -0.042772 4 8 0 1.083859 8.428609 4.478996 5 7 0 1.111223 11.213432 5.091374 6 7 0 2.123737 10.940272 5.942254 7 7 0 2.684233 12.647487 4.567204 8 7 0 -0.489079 7.380168 6.492153 9 7 0 3.766023 4.200588 11.973165 10 6 0 3.039607 11.825009 5.587941 11 6 0 1.462989 12.228896 4.281316 12 6 0 -0.109882 10.438927 5.113591 13 6 0 -0.053389 9.196322 4.181821 14 6 0 -1.352375 8.343996 4.379156 15 6 0 -1.368982 7.118757 3.455545 16 6 0 -1.474971 7.895324 5.809772 17 6 0 -2.183591 7.277623 8.053904 18 6 0 -0.863879 7.030633 7.772014 19 6 0 2.981161 4.682674 11.262831 20 6 0 0.123824 6.434242 8.682001 21 6 0 -0.110441 6.363671 10.063706 22 6 0 0.820121 5.787955 10.913041 23 6 0 2.016452 5.274530 10.390344 24 6 0 2.266088 5.346447 9.012747 25 6 0 1.325734 5.921564 8.172211 26 6 0 0.070942 9.646302 2.730033 27 6 0 1.187488 9.285897 1.973622 28 6 0 1.301708 9.710964 0.658683 29 6 0 0.337323 10.494430 0.043741 30 6 0 -0.781231 10.861123 0.785598 31 6 0 -0.893298 10.436211 2.099748 32 1 0 3.996165 11.881733 6.090279 33 1 0 0.807174 12.628758 3.520592 34 1 0 0.900366 7.982365 5.329519 35 1 0 -2.211016 8.978554 4.143421 36 1 0 -2.733789 7.069897 8.960446 37 1 0 -1.020545 6.777213 10.485569 38 1 0 0.630984 5.740812 11.980027 39 1 0 3.191158 4.949480 8.608511 40 1 0 1.514325 5.970451 7.105668 41 1 0 1.960580 8.673581 2.420553 42 1 0 0.460203 10.807768 -0.986857 43 1 0 -1.568152 11.472149 0.357352 44 1 0 -0.941383 11.088192 4.835024 45 1 0 -0.252766 10.114985 6.145850 46 1 0 -0.488809 6.497084 3.635189 47 1 0 -2.263942 6.518206 3.637247 48 1 0 -1.370874 7.426658 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926377 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795452 0.000000 5 N 5.446429 3.885975 5.610348 2.851490 0.000000 6 N 5.936385 5.187849 6.199052 3.087219 1.350480 7 N 7.632561 5.329543 5.677008 4.513083 2.192174 8 N 2.556075 5.270759 7.407015 2.761551 4.383727 9 N 9.349360 12.699857 13.144100 9.012920 10.177769 10 C 7.217037 5.847251 6.185882 4.073112 2.083092 11 C 6.596622 4.021804 5.278182 3.824264 1.345771 12 C 4.088695 3.015636 5.833346 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879175 2.439746 3.848407 15 C 3.715606 3.808964 5.597709 2.963038 5.059023 16 C 1.737351 4.233433 7.162256 2.933081 4.267825 17 C 1.714705 6.345605 9.526642 4.978048 5.926464 18 C 2.543279 6.358556 8.776418 4.073327 5.346276 19 C 8.189046 11.583239 12.244467 7.978233 9.177927 20 C 3.982950 7.642467 9.473311 4.750201 6.058730 21 C 4.699424 8.734054 10.830310 6.072833 7.052427 22 C 6.073968 9.959525 11.626017 6.959852 7.963187 23 C 6.764816 10.225824 11.206180 6.764760 8.010560 24 C 6.297196 9.316563 9.900819 5.608233 7.150691 25 C 4.981853 7.997110 8.964115 4.470304 6.127107 26 C 5.267685 2.375001 3.626988 2.359587 3.018943 27 C 6.424918 3.624495 2.348469 2.650015 3.666276 28 C 7.595266 4.078340 1.344689 4.035676 4.684276 29 C 7.843592 3.617407 2.352822 4.949385 5.156984 30 C 6.931108 2.343744 3.610120 4.799675 4.716483 31 C 5.610749 1.354533 4.068748 3.687877 3.684020 32 H 8.004064 6.922259 6.827655 4.796021 3.125272 33 H 6.778797 3.415984 5.095982 4.316983 2.136106 34 H 4.101051 4.781559 5.739658 0.977851 3.246686 35 H 2.845503 2.292665 6.231234 3.357268 4.114677 36 H 2.448742 7.256441 10.606464 6.041848 6.850016 37 H 4.423623 8.745567 11.361477 6.575299 7.302179 38 H 6.770360 10.821825 12.674760 7.980903 8.811001 39 H 7.122470 9.755540 9.738040 5.796373 7.478868 40 H 4.926282 7.377176 7.954322 3.623155 5.631050 41 H 6.561190 4.513804 2.589675 2.250742 3.782266 42 H 8.877063 4.504802 2.597535 5.993738 6.126442 43 H 7.373272 2.555470 4.509985 5.769250 5.445820 44 H 4.151685 2.316257 6.157919 3.361806 2.072340 45 H 3.496628 3.845482 6.772848 2.721917 2.044253 46 H 4.208789 4.651895 5.471651 2.629845 5.188884 47 H 3.463752 4.389285 6.573069 3.945371 5.962497 48 H 4.611293 3.468070 4.882075 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450116 6.443601 0.000000 9 N 9.191971 11.285771 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971487 0.000000 11 C 2.203600 1.322266 5.675256 11.354392 2.087132 12 C 2.434559 3.603242 3.376422 10.049540 3.473545 13 C 3.298539 4.421949 2.970838 10.012507 4.295788 14 C 4.611646 5.903355 2.477701 10.051607 5.733073 15 C 5.743412 6.944868 3.172310 10.365029 6.792023 16 C 4.715926 6.436304 1.304995 8.894184 5.989411 17 C 6.035490 8.042899 2.306719 7.760583 7.351292 18 C 5.249681 7.376243 1.378657 6.862566 6.556937 19 C 8.258405 10.409507 6.486787 1.163181 9.122540 20 C 5.640050 7.879826 2.462897 5.393198 6.865520 21 C 6.551580 8.803868 3.732643 4.832384 7.731849 22 C 7.276985 9.528784 4.877848 3.510261 8.350378 23 C 7.204002 9.418884 5.089921 2.592233 8.186494 24 C 6.382716 8.558206 4.252100 3.510965 7.368812 25 C 5.549500 7.751106 2.871179 4.833634 6.668319 26 C 4.025753 4.383104 4.427475 11.346582 4.661264 27 C 4.400404 4.501911 5.182644 11.510867 4.789649 28 C 5.486624 5.080461 6.532143 12.823985 5.638002 29 C 6.179199 5.532211 7.208576 13.916881 6.309591 30 C 5.919139 5.431490 6.690827 13.791371 6.212116 31 C 4.911357 4.876148 5.366192 12.572853 5.437279 32 H 2.101011 2.151116 6.367338 9.677876 1.081925 33 H 3.232455 2.149209 6.169128 12.297757 3.147015 34 H 3.259033 5.052393 1.909166 8.164059 4.405570 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905421 8.931128 3.350740 7.717316 8.204693 37 H 6.918041 9.122091 4.073498 5.635882 8.121074 38 H 8.106627 10.337695 5.835992 3.492965 9.147550 39 H 6.643637 8.709102 4.891969 3.494597 7.511305 40 H 5.140432 7.238460 2.525338 5.647573 6.237454 41 H 4.191287 4.574245 4.924599 10.701387 4.596537 42 H 7.127235 6.259272 8.281616 14.917957 7.135551 43 H 6.715956 6.098119 7.452818 14.705650 6.979615 44 H 3.262330 3.955784 4.086575 10.979609 4.118018 45 H 2.523948 4.187082 2.766766 9.224335 3.751688 46 H 5.647111 6.983145 2.990331 9.638429 6.682047 47 H 6.642247 7.932046 3.470389 10.546058 7.752096 48 H 6.087278 6.954632 4.179379 11.327154 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214227 4.789525 4.817904 3.915590 4.672657 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391913 8.972298 8.928730 8.920190 9.263474 20 C 7.398472 5.368954 5.283191 4.933639 5.478400 21 C 8.385259 6.411813 6.528686 6.146397 6.769185 22 C 9.267079 7.491999 7.595348 7.344708 7.885268 23 C 9.273065 7.683515 7.629577 7.543540 7.934341 24 C 8.390441 6.839736 6.598436 6.599147 6.872940 25 C 7.412175 5.641163 5.343149 5.237148 5.562527 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750012 3.587764 2.534549 3.622799 3.664442 28 C 4.414687 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093824 30 C 4.373485 4.400055 3.851707 4.424454 4.634585 31 C 3.677642 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637047 7.642811 33 H 1.081057 2.859021 3.599918 4.874420 5.924525 34 H 4.410022 2.664943 1.923682 2.471600 3.067171 35 H 4.907346 2.736546 2.168929 1.093389 2.154307 36 H 8.131572 5.747481 5.877201 4.951752 5.671773 37 H 8.624474 6.564724 6.820904 6.312940 7.046936 38 H 10.102357 8.352790 8.556924 8.275477 8.863712 39 H 8.642978 7.296941 6.939621 7.074876 7.214824 40 H 6.866420 5.154968 4.627403 4.613627 4.791186 41 H 4.043551 3.828278 2.726058 3.862696 3.817679 42 H 5.547868 6.138120 5.438361 6.176545 6.057199 43 H 5.015773 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732536 4.178643 46 H 6.089389 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502870 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291532 6.763583 27 C 4.872209 7.236516 6.551006 10.521232 7.366523 28 C 6.127006 8.529815 7.904013 11.855472 8.746310 29 C 6.579276 8.992528 8.553770 12.908693 9.547263 30 C 5.875335 8.224133 7.968030 12.731899 9.097779 31 C 4.534173 6.862471 6.616150 11.492463 7.770222 32 H 6.775209 7.952549 7.069755 8.922554 7.168486 33 H 5.731834 7.624319 7.225373 11.305252 8.091918 34 H 2.424963 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607607 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888302 7.131444 6.270167 9.754732 6.898843 42 H 7.643389 10.059172 9.630046 13.925763 10.617330 43 H 6.521598 8.786907 8.671810 13.628011 9.876389 44 H 3.380718 5.140497 5.009562 9.886036 6.131325 45 H 2.556096 3.926752 3.539929 8.133374 4.485727 46 H 2.767020 4.796516 4.187920 8.574013 5.084247 47 H 2.690501 4.482190 4.395345 9.435561 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077981 9.032041 7.923378 6.713083 27 C 8.699050 9.606444 9.360526 8.138299 7.054102 28 C 10.082310 10.989712 10.719049 9.474672 8.415060 29 C 10.847274 11.854352 11.709783 10.519739 9.378704 30 C 10.332489 11.439688 11.458106 10.362615 9.132393 31 C 8.979035 10.110204 10.190367 9.147512 7.885490 32 H 7.943635 8.395261 8.128034 7.365049 6.854871 33 H 9.105255 10.071993 10.136099 9.237112 8.178809 34 H 5.104354 5.999799 5.847219 4.730690 3.536769 35 H 6.804395 8.074371 8.403292 7.546323 6.171300 36 H 2.932216 4.252797 5.275675 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148280 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664539 7.390546 6.407667 42 H 11.924369 12.920358 12.746738 11.536001 10.416942 43 H 11.065025 12.224421 12.325615 11.275703 10.012772 44 H 7.095821 8.254556 8.567907 7.791590 6.555203 45 H 5.426068 6.526897 6.826059 6.107592 4.917579 46 H 6.441024 7.428545 7.307741 6.150735 4.920199 47 H 6.779441 7.936113 8.091527 7.126723 5.814435 48 H 7.832108 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629901 5.619065 6.440075 7.202246 7.211435 33 H 3.172076 3.703036 4.116869 4.106655 3.623225 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312808 9.601027 10.033283 9.220305 37 H 8.340946 9.144515 10.515106 11.166615 10.527348 38 H 10.056287 10.630403 12.016023 12.851383 12.390609 39 H 8.145698 8.175632 9.457352 10.594627 10.579479 40 H 5.894186 6.118570 7.456558 8.468916 8.314538 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437674 46 H 3.324185 3.653527 4.732289 5.436890 5.220204 47 H 4.007456 4.726535 5.637322 5.957367 5.402895 48 H 2.666444 3.192163 3.926548 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474621 0.000000 33 H 3.117317 4.163052 0.000000 34 H 4.435089 5.036645 4.986970 0.000000 35 H 2.835092 7.123748 4.777172 3.475618 0.000000 36 H 7.860576 8.756934 8.545839 5.217596 5.207685 37 H 9.150217 8.398933 9.278580 5.632686 6.818062 38 H 11.044914 9.150108 10.910403 7.023275 8.942725 39 H 9.441980 7.419276 9.515335 5.019751 8.084179 40 H 7.127335 6.491055 7.595123 2.753080 5.630431 41 H 3.369629 5.282304 4.264254 3.172368 4.523660 42 H 3.390745 7.983877 4.873756 6.933488 6.066399 43 H 2.136478 7.999739 4.121408 6.557029 4.578822 44 H 2.812317 5.156040 2.675542 3.644548 2.557509 45 H 4.109064 4.601945 3.786094 2.558159 3.022571 46 H 4.247107 7.425422 6.268184 2.647002 3.063004 47 H 4.426436 8.600797 6.839898 3.875615 2.512435 48 H 3.062673 7.887867 5.748526 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312330 0.000000 38 H 4.712328 2.456640 0.000000 39 H 6.302779 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208477 8.804988 10.087245 7.326259 5.427371 42 H 11.096040 12.249676 13.922762 11.569302 9.486821 43 H 9.734051 11.176900 13.144239 11.544603 9.236348 44 H 6.031461 7.107705 9.061892 8.306677 6.113722 45 H 4.832182 5.528415 7.345205 6.678904 4.606628 46 H 5.807444 6.876694 8.453532 6.377394 4.041548 47 H 5.372296 6.965101 8.864926 7.545361 5.158030 48 H 6.703050 8.112080 9.924215 8.087384 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994779 4.537599 0.000000 45 H 4.566660 7.201652 6.089240 1.771889 0.000000 46 H 3.494565 6.391083 6.054790 4.766833 4.410028 47 H 4.896179 6.870491 5.981922 4.905976 4.824390 48 H 3.557187 5.128726 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846438084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2633. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3148 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3117 1483. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000090 0.000000640 0.000000216 2 9 0.000000289 0.000001049 0.000000631 3 9 -0.000000373 0.000000436 -0.000000083 4 8 -0.000000135 -0.000000010 -0.000000232 5 7 0.000000696 0.000000037 0.000000248 6 7 0.000000801 -0.000000615 0.000000323 7 7 0.000000744 -0.000000413 0.000000291 8 7 -0.000000332 0.000000060 -0.000000083 9 7 -0.000000458 -0.000001979 -0.000001126 10 6 0.000000800 -0.000000863 0.000000406 11 6 0.000000852 -0.000000031 0.000000572 12 6 0.000000448 0.000000032 0.000000367 13 6 0.000000128 0.000000457 0.000000129 14 6 -0.000000164 0.000000560 0.000000168 15 6 -0.000000532 0.000000752 -0.000000050 16 6 0.000000005 0.000000388 0.000000034 17 6 0.000000010 0.000000231 0.000000010 18 6 -0.000000100 -0.000000166 -0.000000043 19 6 -0.000000336 -0.000001699 -0.000000895 20 6 -0.000000207 -0.000000482 -0.000000298 21 6 -0.000000050 -0.000000668 -0.000000416 22 6 -0.000000026 -0.000001079 -0.000000577 23 6 -0.000000419 -0.000001222 -0.000000737 24 6 -0.000000513 -0.000001090 -0.000000753 25 6 -0.000000364 -0.000000753 -0.000000484 26 6 0.000000037 0.000000515 0.000000243 27 6 -0.000000151 0.000000385 0.000000016 28 6 -0.000000206 0.000000539 0.000000179 29 6 -0.000000044 0.000000948 0.000000306 30 6 0.000000123 0.000001090 0.000000475 31 6 0.000000120 0.000000902 0.000000486 32 1 0.000000949 -0.000001021 0.000000197 33 1 0.000000887 0.000000187 0.000000704 34 1 -0.000000187 -0.000000155 -0.000000025 35 1 -0.000000033 0.000000901 0.000000334 36 1 0.000000023 0.000000164 0.000000100 37 1 0.000000065 -0.000000486 -0.000000155 38 1 -0.000000021 -0.000001190 -0.000000507 39 1 -0.000000592 -0.000001282 -0.000000893 40 1 -0.000000499 -0.000000592 -0.000000575 41 1 -0.000000285 0.000000123 -0.000000154 42 1 -0.000000085 0.000001068 0.000000385 43 1 0.000000211 0.000001363 0.000000706 44 1 0.000000588 0.000000441 0.000000524 45 1 0.000000469 0.000000059 0.000000383 46 1 -0.000000725 0.000000538 -0.000000271 47 1 -0.000000719 0.000000965 -0.000000074 48 1 -0.000000599 0.000000970 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001979 RMS 0.000000586 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 0.000000040 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 73 DE= 2.64D-11 DEPred=-2.02D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00193 0.00264 0.00303 0.00396 0.00462 Eigenvalues --- 0.00802 0.00946 0.01240 0.01423 0.01628 Eigenvalues --- 0.01797 0.01920 0.02042 0.02068 0.02079 Eigenvalues --- 0.02128 0.02141 0.02163 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02242 0.02254 0.02268 0.02300 0.02403 Eigenvalues --- 0.02480 0.02489 0.03102 0.04627 0.04638 Eigenvalues --- 0.04902 0.05103 0.05454 0.05541 0.05581 Eigenvalues --- 0.05741 0.06025 0.06507 0.06716 0.07128 Eigenvalues --- 0.07405 0.08534 0.08577 0.09864 0.12602 Eigenvalues --- 0.15046 0.15525 0.15822 0.15885 0.15954 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16021 0.16122 0.16187 0.16881 0.18520 Eigenvalues --- 0.18956 0.19274 0.20774 0.22001 0.22108 Eigenvalues --- 0.22304 0.22956 0.22977 0.23351 0.23789 Eigenvalues --- 0.23985 0.24589 0.24756 0.24825 0.24971 Eigenvalues --- 0.25076 0.25114 0.25814 0.26121 0.26602 Eigenvalues --- 0.27347 0.29153 0.29393 0.29469 0.31080 Eigenvalues --- 0.32421 0.33496 0.34438 0.34488 0.34524 Eigenvalues --- 0.34598 0.34689 0.34816 0.35277 0.35352 Eigenvalues --- 0.35415 0.35441 0.35473 0.35491 0.35591 Eigenvalues --- 0.35700 0.35965 0.36050 0.36378 0.36917 Eigenvalues --- 0.39654 0.40447 0.40977 0.41828 0.42346 Eigenvalues --- 0.42883 0.44113 0.45361 0.45789 0.46527 Eigenvalues --- 0.46737 0.46823 0.47495 0.47572 0.47760 Eigenvalues --- 0.47985 0.48360 0.49169 0.50870 0.51510 Eigenvalues --- 0.52309 0.53768 0.54159 0.56077 0.59234 Eigenvalues --- 0.63615 0.67582 1.26062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.49978628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93383341D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 -0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.860279D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965425 7.979015 6.698545 2 9 0 -1.994853 10.816554 2.790159 3 9 0 2.389858 9.347519 -0.042767 4 8 0 1.083863 8.428608 4.478997 5 7 0 1.111216 11.213437 5.091373 6 7 0 2.123740 10.940276 5.942239 7 7 0 2.684205 12.647515 4.567207 8 7 0 -0.489077 7.380161 6.492151 9 7 0 3.766013 4.200569 11.973164 10 6 0 3.039598 11.825027 5.587929 11 6 0 1.462963 12.228915 4.281326 12 6 0 -0.109883 10.438922 5.113593 13 6 0 -0.053385 9.196320 4.181821 14 6 0 -1.352370 8.343990 4.379153 15 6 0 -1.368971 7.118750 3.455544 16 6 0 -1.474967 7.895320 5.809770 17 6 0 -2.183587 7.277630 8.053905 18 6 0 -0.863876 7.030633 7.772014 19 6 0 2.981153 4.682659 11.262831 20 6 0 0.123825 6.434240 8.682001 21 6 0 -0.110424 6.363705 10.063710 22 6 0 0.820136 5.787986 10.913046 23 6 0 2.016447 5.274520 10.390344 24 6 0 2.266066 5.346401 9.012742 25 6 0 1.325716 5.921522 8.172206 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187496 9.285902 1.973625 28 6 0 1.301716 9.710971 0.658687 29 6 0 0.337329 10.494434 0.043744 30 6 0 -0.781227 10.861122 0.785599 31 6 0 -0.893295 10.436208 2.099748 32 1 0 3.996160 11.881754 6.090258 33 1 0 0.807136 12.628781 3.520613 34 1 0 0.900370 7.982362 5.329519 35 1 0 -2.211012 8.978545 4.143416 36 1 0 -2.733783 7.069908 8.960449 37 1 0 -1.020512 6.777280 10.485576 38 1 0 0.631012 5.740870 11.980036 39 1 0 3.191122 4.949402 8.608502 40 1 0 1.514293 5.970383 7.105659 41 1 0 1.960589 8.673588 2.420556 42 1 0 0.460210 10.807773 -0.986854 43 1 0 -1.568150 11.472146 0.357352 44 1 0 -0.941390 11.088182 4.835028 45 1 0 -0.252763 10.114979 6.145852 46 1 0 -0.488797 6.497079 3.635191 47 1 0 -2.263930 6.518197 3.637243 48 1 0 -1.370860 7.426651 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926369 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639532 4.246522 4.795453 0.000000 5 N 5.446419 3.885970 5.610345 2.851495 0.000000 6 N 5.936385 5.187844 6.199031 3.087215 1.350480 7 N 7.632550 5.329532 5.677013 4.513098 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383733 9 N 9.349359 12.699859 13.144105 9.012923 10.177785 10 C 7.217034 5.847242 6.185867 4.073118 2.083091 11 C 6.596607 4.021795 5.278196 3.824281 1.345771 12 C 4.088684 3.015636 5.833345 2.422624 1.446184 13 C 4.036794 2.886378 4.882565 1.403933 2.500468 14 C 2.848637 3.008531 5.879176 2.439746 3.848407 15 C 3.715612 3.808965 5.597712 2.963036 5.059024 16 C 1.737351 4.233431 7.162258 2.933081 4.267826 17 C 1.714705 6.345599 9.526643 4.978047 5.926457 18 C 2.543279 6.358552 8.776420 4.073326 5.346277 19 C 8.189045 11.583241 12.244471 7.978235 9.177942 20 C 3.982950 7.642465 9.473313 4.750202 6.058735 21 C 4.699425 8.734041 10.830301 6.072822 7.052407 22 C 6.073968 9.959515 11.626011 6.959843 7.963173 23 C 6.764814 10.225824 11.206183 6.764762 8.010572 24 C 6.297195 9.316573 9.900833 5.608248 7.150729 25 C 4.981851 7.997121 8.964130 4.470320 6.127145 26 C 5.267682 2.375001 3.626988 2.359587 3.018939 27 C 6.424918 3.624495 2.348469 2.650015 3.666273 28 C 7.595265 4.078340 1.344689 4.035676 4.684272 29 C 7.843589 3.617407 2.352822 4.949386 5.156978 30 C 6.931103 2.343744 3.610120 4.799675 4.716477 31 C 5.610744 1.354533 4.068748 3.687877 3.684015 32 H 8.004064 6.922250 6.827631 4.796024 3.125272 33 H 6.778775 3.415974 5.096015 4.317005 2.136106 34 H 4.101050 4.781559 5.739659 0.977851 3.246693 35 H 2.845502 2.292663 6.231234 3.357268 4.114676 36 H 2.448743 7.256435 10.606465 6.041846 6.850007 37 H 4.423625 8.745543 11.361459 6.575278 7.302135 38 H 6.770361 10.821809 12.674747 7.980889 8.810973 39 H 7.122468 9.755558 9.738065 5.796397 7.478926 40 H 4.926278 7.377196 7.954348 3.623189 5.631114 41 H 6.561191 4.513805 2.589674 2.250743 3.782265 42 H 8.877061 4.504802 2.597535 5.993739 6.126436 43 H 7.373267 2.555470 4.509985 5.769251 5.445813 44 H 4.151667 2.316258 6.157921 3.361806 2.072339 45 H 3.496619 3.845485 6.772846 2.721915 2.044254 46 H 4.208795 4.651897 5.471657 2.629843 5.188886 47 H 3.463763 4.389286 6.573072 3.945369 5.962498 48 H 4.611299 3.468073 4.882077 3.364857 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443613 0.000000 9 N 9.191995 11.285806 7.632634 0.000000 10 C 1.321785 1.358185 5.746825 9.971522 0.000000 11 C 2.203600 1.322266 5.675264 11.354416 2.087132 12 C 2.434560 3.603242 3.376422 10.049544 3.473545 13 C 3.298535 4.421954 2.970838 10.012510 4.295787 14 C 4.611646 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944874 3.172307 10.365023 6.792024 16 C 4.715931 6.436307 1.304995 8.894183 5.989417 17 C 6.035493 8.042893 2.306719 7.760582 7.351293 18 C 5.249689 7.376249 1.378657 6.862565 6.556947 19 C 8.258427 10.409538 6.486787 1.163181 9.122573 20 C 5.640063 7.879839 2.462897 5.393197 6.865537 21 C 6.551566 8.803850 3.732640 4.832384 7.731836 22 C 7.276977 9.528776 4.877845 3.510261 8.350374 23 C 7.204022 9.418911 5.089920 2.592233 8.186523 24 C 6.382764 8.558264 4.252103 3.510965 7.368872 25 C 5.549548 7.751161 2.871182 4.833633 6.668376 26 C 4.025742 4.383105 4.427476 11.346585 4.661255 27 C 4.400387 4.501916 5.182646 11.510871 4.789638 28 C 5.486606 5.080462 6.532144 12.823989 5.637987 29 C 6.179182 5.532206 7.208577 13.916884 6.309574 30 C 5.919125 5.431481 6.690828 13.791373 6.212101 31 C 4.911347 4.876140 5.366192 12.572855 5.437268 32 H 2.101011 2.151116 6.367355 9.677921 1.081925 33 H 3.232455 2.149209 6.169134 12.297777 3.147015 34 H 3.259036 5.052410 1.909168 8.164061 4.405581 35 H 5.086672 6.132218 3.322115 10.948006 6.144753 36 H 6.905423 8.931119 3.350740 7.717312 8.204692 37 H 6.918003 9.122044 4.073492 5.635883 8.121034 38 H 8.106605 10.337668 5.835988 3.492965 9.147528 39 H 6.643706 8.709189 4.891973 3.494596 7.511393 40 H 5.140507 7.238545 2.525344 5.647573 6.237541 41 H 4.191270 4.574257 4.924601 10.701391 4.596529 42 H 7.127218 6.259265 8.281617 14.917961 7.135533 43 H 6.715944 6.098106 7.452817 14.705652 6.979599 44 H 3.262333 3.955779 4.086571 10.979610 4.118017 45 H 2.523954 4.187081 2.766766 9.224336 3.751691 46 H 5.647108 6.983156 2.990327 9.638421 6.682050 47 H 6.642247 7.932050 3.470386 10.546051 7.752099 48 H 6.087271 6.954636 4.179376 11.327148 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900471 3.918925 2.564087 1.534452 0.000000 16 C 5.454138 2.969517 2.522640 1.504326 2.481265 17 C 7.214216 4.789514 4.817900 3.915590 4.672662 18 C 6.679913 4.387727 4.270431 3.670836 4.346815 19 C 10.391934 8.972301 8.928732 8.920189 9.263469 20 C 7.398479 5.368951 5.283191 4.933639 5.478398 21 C 8.385238 6.411790 6.528674 6.146393 6.769187 22 C 9.267066 7.491982 7.595338 7.344705 7.885268 23 C 9.273082 7.683516 7.629579 7.543539 7.934336 24 C 8.390487 6.839756 6.598448 6.599148 6.872930 25 C 7.412219 5.641184 5.343163 5.237150 5.562517 26 C 3.318751 2.518393 1.525001 2.537999 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414698 4.729558 3.809677 4.770186 4.655597 29 C 4.715143 5.089838 4.354474 5.125940 5.093827 30 C 4.373483 4.400056 3.851707 4.424454 4.634587 31 C 3.677640 3.114001 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220393 6.637050 7.642811 33 H 1.081057 2.859019 3.599928 4.874423 5.924535 34 H 4.410038 2.664943 1.923682 2.471600 3.067168 35 H 4.907343 2.736547 2.168929 1.093389 2.154307 36 H 8.131558 5.747469 5.877197 4.951753 5.671779 37 H 8.624425 6.564684 6.820881 6.312932 7.046941 38 H 10.102327 8.352763 8.556908 8.275473 8.863715 39 H 8.643049 7.296976 6.939642 7.074880 7.214811 40 H 6.866493 5.155009 4.627431 4.613632 4.791169 41 H 4.043568 3.828277 2.726058 3.862698 3.817682 42 H 5.547871 6.138120 5.438361 6.176545 6.057202 43 H 5.015766 5.080937 4.701112 5.099687 5.347010 44 H 2.718229 1.091119 2.189606 2.811995 4.224002 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089401 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979279 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429052 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486884 3.718496 1.402609 26 C 3.865302 6.247970 5.756491 10.291534 6.763582 27 C 4.872210 7.236516 6.551006 10.521235 7.366524 28 C 6.127007 8.529815 7.904013 11.855475 8.746311 29 C 6.579275 8.992526 8.553770 12.908696 9.547263 30 C 5.875334 8.224130 7.968029 12.731901 9.097778 31 C 4.534172 6.862467 6.616148 11.492465 7.770221 32 H 6.775217 7.952555 7.069769 8.922595 7.168509 33 H 5.731831 7.624302 7.225369 11.305270 8.091920 34 H 2.424963 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702956 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829049 2.741554 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408585 40 H 3.784229 4.035143 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270168 9.754736 6.898846 42 H 7.643389 10.059170 9.630045 13.925766 10.617330 43 H 6.521596 8.786902 8.671808 13.628013 9.876388 44 H 3.380709 5.140480 5.009551 9.886037 6.131318 45 H 2.556095 3.926741 3.539923 8.133375 4.485723 46 H 2.767021 4.796521 4.187920 8.574005 5.084245 47 H 2.690502 4.482198 4.395347 9.435554 5.581935 48 H 3.436352 5.706919 5.403328 10.241735 6.526339 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077972 9.032043 7.923391 6.713097 27 C 8.699041 9.606436 9.360529 8.138313 7.054117 28 C 10.082301 10.989704 10.719052 9.474686 8.415074 29 C 10.847264 11.854344 11.709785 10.519752 9.378716 30 C 10.332477 11.439679 11.458108 10.362626 9.132405 31 C 8.979023 10.110194 10.190368 9.147523 7.885502 32 H 7.943627 8.395261 8.128070 7.365118 6.854935 33 H 9.105230 10.071976 10.136113 9.237154 8.178848 34 H 5.104343 5.999791 5.847220 4.730702 3.536785 35 H 6.804391 8.074368 8.403292 7.546326 6.171303 36 H 2.932221 4.252799 5.275671 5.288828 4.291812 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248785 9.041555 8.664542 7.390561 6.407683 42 H 11.924359 12.920350 12.746741 11.536014 10.416954 43 H 11.065013 12.224412 12.325616 11.275714 10.012783 44 H 7.095795 8.254536 8.567905 7.791606 6.555219 45 H 5.426042 6.526877 6.826058 6.107610 4.917600 46 H 6.441026 7.428546 7.307735 6.150722 4.920186 47 H 6.779449 7.936118 8.091522 7.126707 5.814419 48 H 7.832109 8.935125 8.935177 7.822335 6.540119 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629889 5.619049 6.440054 7.202224 7.211417 33 H 3.172093 3.703064 4.116898 4.106675 3.623234 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059572 4.106497 36 H 7.302218 8.312807 9.601027 10.033281 9.220301 37 H 8.340924 9.144495 10.515086 11.166594 10.527326 38 H 10.056272 10.630389 12.016009 12.851368 12.390594 39 H 8.145720 8.175655 9.457376 10.594649 10.579499 40 H 5.894212 6.118598 7.456584 8.468939 8.314560 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744966 3.995997 4.936603 4.994403 4.058951 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324188 3.653532 4.732295 5.436894 5.220207 47 H 4.007458 4.726538 5.637325 5.957369 5.402896 48 H 2.666446 3.192165 3.926551 4.232582 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474608 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036655 4.986987 0.000000 35 H 2.835090 7.123749 4.777167 3.475618 0.000000 36 H 7.860572 8.756939 8.545817 5.217594 5.207686 37 H 9.150194 8.398897 9.278528 5.632667 6.818054 38 H 11.044899 9.150090 10.910369 7.023262 8.942720 39 H 9.442001 7.419376 9.515401 5.019773 8.084184 40 H 7.127357 6.491149 7.595189 2.753114 5.630438 41 H 3.369629 5.282290 4.264286 3.172369 4.523660 42 H 3.390745 7.983853 4.873776 6.933489 6.066397 43 H 2.136478 7.999721 4.121409 6.557029 4.578820 44 H 2.812319 5.156041 2.675532 3.644546 2.557505 45 H 4.109066 4.601949 3.786089 2.558158 3.022577 46 H 4.247110 7.425424 6.268201 2.646998 3.063004 47 H 4.426437 8.600799 6.839905 3.875612 2.512434 48 H 3.062675 7.887862 5.748539 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312346 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302770 4.960081 4.306718 0.000000 40 H 4.763964 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804970 10.087232 7.326285 5.427402 42 H 11.096038 12.249656 13.922748 11.569324 9.486844 43 H 9.734047 11.176878 13.144223 11.544623 9.236368 44 H 6.031443 7.107661 9.061861 8.306707 6.113756 45 H 4.832170 5.528370 7.345174 6.678935 4.606669 46 H 5.807450 6.876701 8.453535 6.377376 4.041526 47 H 5.372306 6.965119 8.864937 7.545338 5.158002 48 H 6.703055 8.112083 9.924216 8.087372 5.702728 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994783 4.537602 0.000000 45 H 4.566658 7.201652 6.089242 1.771889 0.000000 46 H 3.494571 6.391088 6.054793 4.766831 4.410027 47 H 4.896182 6.870494 5.981923 4.905972 4.824391 48 H 3.557189 5.128729 4.539438 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844012175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000017 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2116 1198. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3417 3315. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000050 0.000000593 0.000000320 2 9 0.000000330 0.000001048 0.000000627 3 9 -0.000000338 0.000000407 -0.000000082 4 8 -0.000000074 -0.000000049 -0.000000108 5 7 0.000000532 -0.000000278 0.000000476 6 7 0.000000633 -0.000000460 0.000000212 7 7 0.000001158 -0.000000495 0.000000573 8 7 -0.000000121 0.000000048 -0.000000208 9 7 -0.000000446 -0.000001982 -0.000001115 10 6 0.000000850 -0.000000605 0.000000170 11 6 0.000000831 -0.000000118 0.000000537 12 6 0.000000494 0.000000210 0.000000344 13 6 -0.000000015 0.000000314 0.000000174 14 6 -0.000000162 0.000000585 0.000000136 15 6 -0.000000594 0.000000818 -0.000000053 16 6 -0.000000168 0.000000405 0.000000103 17 6 -0.000000129 0.000000220 0.000000032 18 6 -0.000000177 -0.000000075 -0.000000096 19 6 -0.000000338 -0.000001683 -0.000000898 20 6 -0.000000184 -0.000000507 -0.000000367 21 6 -0.000000107 -0.000000679 -0.000000300 22 6 -0.000000192 -0.000001053 -0.000000497 23 6 -0.000000276 -0.000001304 -0.000000713 24 6 -0.000000412 -0.000001095 -0.000000764 25 6 -0.000000396 -0.000000681 -0.000000589 26 6 -0.000000003 0.000000536 0.000000207 27 6 -0.000000157 0.000000364 0.000000050 28 6 -0.000000239 0.000000614 0.000000078 29 6 -0.000000039 0.000000913 0.000000346 30 6 0.000000112 0.000001074 0.000000557 31 6 0.000000106 0.000000910 0.000000423 32 1 0.000000883 -0.000001054 0.000000180 33 1 0.000000805 0.000000247 0.000000603 34 1 -0.000000151 -0.000000129 -0.000000133 35 1 -0.000000006 0.000000883 0.000000346 36 1 -0.000000018 0.000000188 0.000000047 37 1 0.000000085 -0.000000542 -0.000000156 38 1 -0.000000043 -0.000001203 -0.000000501 39 1 -0.000000571 -0.000001260 -0.000000915 40 1 -0.000000465 -0.000000578 -0.000000553 41 1 -0.000000277 0.000000099 -0.000000130 42 1 -0.000000087 0.000001074 0.000000380 43 1 0.000000227 0.000001361 0.000000701 44 1 0.000000589 0.000000439 0.000000596 45 1 0.000000478 0.000000031 0.000000319 46 1 -0.000000690 0.000000520 -0.000000256 47 1 -0.000000690 0.000000977 -0.000000080 48 1 -0.000000596 0.000000953 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001982 RMS 0.000000585 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 0.000000032 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= 4.00D-11 DEPred=-9.86D-12 R=-4.06D+00 Trust test=-4.06D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00195 0.00255 0.00307 0.00397 0.00487 Eigenvalues --- 0.00797 0.00942 0.01226 0.01428 0.01627 Eigenvalues --- 0.01798 0.01920 0.02042 0.02068 0.02079 Eigenvalues --- 0.02129 0.02140 0.02162 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02242 0.02254 0.02268 0.02300 0.02401 Eigenvalues --- 0.02480 0.02489 0.03099 0.04621 0.04638 Eigenvalues --- 0.04878 0.05102 0.05461 0.05541 0.05580 Eigenvalues --- 0.05766 0.06016 0.06487 0.06715 0.07133 Eigenvalues --- 0.07407 0.08530 0.08576 0.09855 0.12602 Eigenvalues --- 0.15039 0.15519 0.15811 0.15882 0.15953 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16021 0.16121 0.16191 0.16891 0.18490 Eigenvalues --- 0.18929 0.19283 0.20728 0.21993 0.22083 Eigenvalues --- 0.22256 0.22917 0.22971 0.23361 0.23796 Eigenvalues --- 0.23983 0.24580 0.24752 0.24824 0.24972 Eigenvalues --- 0.25075 0.25116 0.25818 0.26131 0.26589 Eigenvalues --- 0.27341 0.29157 0.29413 0.29469 0.31087 Eigenvalues --- 0.32412 0.33502 0.34424 0.34482 0.34522 Eigenvalues --- 0.34584 0.34689 0.34815 0.35270 0.35348 Eigenvalues --- 0.35415 0.35440 0.35473 0.35491 0.35588 Eigenvalues --- 0.35697 0.35965 0.36068 0.36379 0.36917 Eigenvalues --- 0.39651 0.40431 0.40987 0.41837 0.42342 Eigenvalues --- 0.42864 0.44099 0.45359 0.45684 0.46521 Eigenvalues --- 0.46708 0.46821 0.47475 0.47571 0.47754 Eigenvalues --- 0.47987 0.48375 0.49142 0.50865 0.51465 Eigenvalues --- 0.52257 0.53760 0.54151 0.56095 0.59214 Eigenvalues --- 0.63661 0.67555 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.98624524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94764062D-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 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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=-8.717265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979009 6.698545 2 9 0 -1.994853 10.816561 2.790160 3 9 0 2.389848 9.347508 -0.042771 4 8 0 1.083859 8.428608 4.478996 5 7 0 1.111223 11.213432 5.091374 6 7 0 2.123738 10.940272 5.942252 7 7 0 2.684231 12.647489 4.567204 8 7 0 -0.489079 7.380168 6.492153 9 7 0 3.766022 4.200587 11.973165 10 6 0 3.039607 11.825009 5.587940 11 6 0 1.462987 12.228897 4.281317 12 6 0 -0.109881 10.438926 5.113592 13 6 0 -0.053388 9.196322 4.181821 14 6 0 -1.352375 8.343996 4.379156 15 6 0 -1.368982 7.118757 3.455545 16 6 0 -1.474971 7.895324 5.809772 17 6 0 -2.183591 7.277623 8.053904 18 6 0 -0.863879 7.030632 7.772014 19 6 0 2.981161 4.682674 11.262831 20 6 0 0.123824 6.434242 8.682001 21 6 0 -0.110440 6.363673 10.063706 22 6 0 0.820122 5.787957 10.913041 23 6 0 2.016452 5.274530 10.390344 24 6 0 2.266087 5.346445 9.012746 25 6 0 1.325733 5.921562 8.172211 26 6 0 0.070942 9.646302 2.730033 27 6 0 1.187489 9.285897 1.973623 28 6 0 1.301708 9.710964 0.658684 29 6 0 0.337323 10.494430 0.043742 30 6 0 -0.781230 10.861123 0.785598 31 6 0 -0.893298 10.436211 2.099748 32 1 0 3.996165 11.881733 6.090277 33 1 0 0.807171 12.628760 3.520594 34 1 0 0.900366 7.982364 5.329519 35 1 0 -2.211016 8.978554 4.143421 36 1 0 -2.733789 7.069897 8.960446 37 1 0 -1.020543 6.777216 10.485570 38 1 0 0.630986 5.740815 11.980028 39 1 0 3.191156 4.949476 8.608510 40 1 0 1.514323 5.970447 7.105668 41 1 0 1.960581 8.673581 2.420553 42 1 0 0.460203 10.807768 -0.986857 43 1 0 -1.568152 11.472149 0.357352 44 1 0 -0.941383 11.088191 4.835024 45 1 0 -0.252766 10.114984 6.145850 46 1 0 -0.488808 6.497083 3.635189 47 1 0 -2.263941 6.518205 3.637247 48 1 0 -1.370874 7.426658 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926377 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795452 0.000000 5 N 5.446429 3.885975 5.610348 2.851490 0.000000 6 N 5.936386 5.187849 6.199050 3.087219 1.350480 7 N 7.632561 5.329542 5.677007 4.513084 2.192174 8 N 2.556075 5.270759 7.407015 2.761551 4.383727 9 N 9.349360 12.699857 13.144100 9.012920 10.177770 10 C 7.217038 5.847250 6.185880 4.073113 2.083092 11 C 6.596622 4.021804 5.278183 3.824266 1.345771 12 C 4.088695 3.015636 5.833345 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879175 2.439746 3.848407 15 C 3.715606 3.808964 5.597709 2.963037 5.059023 16 C 1.737351 4.233433 7.162257 2.933081 4.267826 17 C 1.714705 6.345605 9.526642 4.978048 5.926464 18 C 2.543279 6.358555 8.776419 4.073327 5.346276 19 C 8.189046 11.583239 12.244467 7.978233 9.177927 20 C 3.982950 7.642466 9.473311 4.750201 6.058730 21 C 4.699424 8.734054 10.830309 6.072833 7.052426 22 C 6.073968 9.959525 11.626017 6.959852 7.963186 23 C 6.764816 10.225823 11.206180 6.764760 8.010560 24 C 6.297196 9.316563 9.900819 5.608234 7.150693 25 C 4.981853 7.997111 8.964116 4.470304 6.127109 26 C 5.267685 2.375001 3.626988 2.359587 3.018942 27 C 6.424919 3.624495 2.348469 2.650015 3.666276 28 C 7.595266 4.078340 1.344689 4.035676 4.684275 29 C 7.843592 3.617407 2.352822 4.949385 5.156983 30 C 6.931108 2.343744 3.610120 4.799675 4.716483 31 C 5.610749 1.354533 4.068748 3.687877 3.684020 32 H 8.004065 6.922258 6.827652 4.796022 3.125272 33 H 6.778796 3.415983 5.095984 4.316985 2.136106 34 H 4.101051 4.781559 5.739658 0.977851 3.246686 35 H 2.845503 2.292664 6.231234 3.357268 4.114677 36 H 2.448742 7.256441 10.606464 6.041848 6.850016 37 H 4.423624 8.745565 11.361476 6.575297 7.302177 38 H 6.770360 10.821825 12.674759 7.980903 8.811000 39 H 7.122470 9.755541 9.738042 5.796374 7.478871 40 H 4.926282 7.377177 7.954323 3.623156 5.631053 41 H 6.561191 4.513804 2.589675 2.250742 3.782266 42 H 8.877063 4.504802 2.597535 5.993738 6.126441 43 H 7.373272 2.555470 4.509985 5.769250 5.445819 44 H 4.151685 2.316257 6.157919 3.361806 2.072340 45 H 3.496628 3.845482 6.772848 2.721917 2.044253 46 H 4.208789 4.651895 5.471652 2.629844 5.188884 47 H 3.463752 4.389285 6.573069 3.945371 5.962497 48 H 4.611293 3.468070 4.882075 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191972 11.285773 7.632635 0.000000 10 C 1.321785 1.358185 5.746812 9.971489 0.000000 11 C 2.203600 1.322266 5.675256 11.354393 2.087132 12 C 2.434560 3.603242 3.376422 10.049540 3.473545 13 C 3.298539 4.421949 2.970837 10.012507 4.295788 14 C 4.611646 5.903356 2.477700 10.051607 5.733073 15 C 5.743412 6.944869 3.172310 10.365029 6.792023 16 C 4.715926 6.436304 1.304995 8.894184 5.989412 17 C 6.035491 8.042900 2.306719 7.760583 7.351293 18 C 5.249682 7.376244 1.378657 6.862566 6.556938 19 C 8.258406 10.409509 6.486787 1.163181 9.122542 20 C 5.640051 7.879827 2.462897 5.393198 6.865521 21 C 6.551579 8.803867 3.732643 4.832384 7.731849 22 C 7.276984 9.528784 4.877848 3.510261 8.350378 23 C 7.204003 9.418886 5.089921 2.592233 8.186496 24 C 6.382719 8.558209 4.252101 3.510965 7.368815 25 C 5.549502 7.751109 2.871179 4.833634 6.668322 26 C 4.025752 4.383104 4.427475 11.346582 4.661263 27 C 4.400402 4.501911 5.182644 11.510867 4.789647 28 C 5.486623 5.080461 6.532143 12.823985 5.638000 29 C 6.179197 5.532211 7.208577 13.916881 6.309589 30 C 5.919137 5.431489 6.690827 13.791371 6.212114 31 C 4.911356 4.876147 5.366191 12.572853 5.437278 32 H 2.101011 2.151116 6.367339 9.677879 1.081925 33 H 3.232455 2.149209 6.169128 12.297758 3.147015 34 H 3.259033 5.052394 1.909166 8.164059 4.405571 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905422 8.931128 3.350740 7.717316 8.204693 37 H 6.918039 9.122089 4.073498 5.635882 8.121073 38 H 8.106626 10.337694 5.835991 3.492965 9.147550 39 H 6.643640 8.709106 4.891969 3.494597 7.511310 40 H 5.140435 7.238464 2.525338 5.647573 6.237458 41 H 4.191285 4.574246 4.924599 10.701387 4.596535 42 H 7.127234 6.259271 8.281616 14.917957 7.135549 43 H 6.715955 6.098118 7.452817 14.705650 6.979613 44 H 3.262331 3.955783 4.086574 10.979609 4.118018 45 H 2.523949 4.187082 2.766766 9.224334 3.751689 46 H 5.647111 6.983146 2.990331 9.638429 6.682047 47 H 6.642247 7.932046 3.470389 10.546058 7.752097 48 H 6.087277 6.954633 4.179379 11.327154 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214226 4.789525 4.817904 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391914 8.972298 8.928730 8.920190 9.263474 20 C 7.398473 5.368953 5.283191 4.933639 5.478400 21 C 8.385258 6.411811 6.528685 6.146397 6.769185 22 C 9.267079 7.491998 7.595347 7.344708 7.885268 23 C 9.273066 7.683515 7.629577 7.543540 7.934341 24 C 8.390443 6.839737 6.598436 6.599147 6.872940 25 C 7.412177 5.641163 5.343149 5.237148 5.562527 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750013 3.587764 2.534549 3.622799 3.664442 28 C 4.414688 4.729558 3.809677 4.770186 4.655594 29 C 4.715140 5.089838 4.354474 5.125940 5.093825 30 C 4.373485 4.400055 3.851707 4.424454 4.634585 31 C 3.677642 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642811 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410023 2.664943 1.923682 2.471601 3.067171 35 H 4.907346 2.736546 2.168929 1.093389 2.154307 36 H 8.131572 5.747481 5.877201 4.951752 5.671774 37 H 8.624471 6.564722 6.820903 6.312939 7.046936 38 H 10.102355 8.352789 8.556923 8.275477 8.863712 39 H 8.642982 7.296942 6.939622 7.074876 7.214824 40 H 6.866424 5.154969 4.627404 4.613627 4.791185 41 H 4.043552 3.828278 2.726058 3.862697 3.817679 42 H 5.547868 6.138120 5.438361 6.176545 6.057199 43 H 5.015772 5.080937 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732536 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291532 6.763583 27 C 4.872210 7.236516 6.551006 10.521232 7.366523 28 C 6.127006 8.529815 7.904013 11.855472 8.746310 29 C 6.579276 8.992528 8.553770 12.908693 9.547263 30 C 5.875335 8.224133 7.968030 12.731899 9.097779 31 C 4.534173 6.862471 6.616150 11.492463 7.770222 32 H 6.775210 7.952550 7.069756 8.922556 7.168488 33 H 5.731834 7.624318 7.225373 11.305253 8.091918 34 H 2.424963 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741548 2.729862 4.583108 2.163347 38 H 6.866514 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675948 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270167 9.754733 6.898843 42 H 7.643389 10.059172 9.630046 13.925763 10.617330 43 H 6.521598 8.786907 8.671810 13.628011 9.876389 44 H 3.380717 5.140496 5.009561 9.886036 6.131324 45 H 2.556096 3.926752 3.539929 8.133374 4.485727 46 H 2.767020 4.796516 4.187920 8.574013 5.084248 47 H 2.690501 4.482190 4.395345 9.435561 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077980 9.032041 7.923378 6.713084 27 C 8.699050 9.606443 9.360526 8.138300 7.054103 28 C 10.082310 10.989712 10.719050 9.474673 8.415060 29 C 10.847273 11.854352 11.709783 10.519740 9.378704 30 C 10.332488 11.439688 11.458106 10.362615 9.132394 31 C 8.979035 10.110203 10.190367 9.147512 7.885491 32 H 7.943635 8.395262 8.128037 7.365053 6.854874 33 H 9.105253 10.071992 10.136100 9.237114 8.178811 34 H 5.104353 5.999799 5.847218 4.730690 3.536770 35 H 6.804395 8.074370 8.403292 7.546323 6.171300 36 H 2.932216 4.252797 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248793 9.041561 8.664539 7.390547 6.407668 42 H 11.924369 12.920357 12.746738 11.536002 10.416942 43 H 11.065024 12.224421 12.325615 11.275704 10.012772 44 H 7.095820 8.254555 8.567907 7.791590 6.555203 45 H 5.426066 6.526895 6.826059 6.107592 4.917580 46 H 6.441024 7.428546 7.307742 6.150735 4.920199 47 H 6.779441 7.936113 8.091527 7.126722 5.814434 48 H 7.832109 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629899 5.619063 6.440073 7.202244 7.211433 33 H 3.172077 3.703038 4.116871 4.106656 3.623225 34 H 3.195929 3.611603 4.996583 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312808 9.601027 10.033283 9.220305 37 H 8.340944 9.144514 10.515105 11.166614 10.527346 38 H 10.056286 10.630402 12.016022 12.851382 12.390608 39 H 8.145699 8.175633 9.457353 10.594628 10.579480 40 H 5.894187 6.118572 7.456559 8.468917 8.314539 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437674 46 H 3.324185 3.653527 4.732290 5.436890 5.220203 47 H 4.007457 4.726535 5.637323 5.957367 5.402895 48 H 2.666444 3.192164 3.926548 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474620 0.000000 33 H 3.117318 4.163051 0.000000 34 H 4.435089 5.036646 4.986971 0.000000 35 H 2.835092 7.123748 4.777172 3.475618 0.000000 36 H 7.860576 8.756936 8.545837 5.217596 5.207685 37 H 9.150215 8.398932 9.278577 5.632685 6.818061 38 H 11.044913 9.150108 10.910401 7.023274 8.942725 39 H 9.441981 7.419281 9.515339 5.019752 8.084179 40 H 7.127336 6.491060 7.595126 2.753081 5.630431 41 H 3.369629 5.282302 4.264256 3.172368 4.523660 42 H 3.390745 7.983874 4.873758 6.933488 6.066399 43 H 2.136478 7.999738 4.121409 6.557029 4.578822 44 H 2.812317 5.156041 2.675541 3.644547 2.557508 45 H 4.109065 4.601945 3.786093 2.558159 3.022572 46 H 4.247107 7.425422 6.268186 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887866 5.748527 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312331 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302778 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208478 8.804987 10.087244 7.326260 5.427373 42 H 11.096040 12.249675 13.922761 11.569303 9.486823 43 H 9.734051 11.176899 13.144238 11.544604 9.236349 44 H 6.031460 7.107703 9.061890 8.306678 6.113724 45 H 4.832182 5.528413 7.345203 6.678905 4.606630 46 H 5.807444 6.876695 8.453533 6.377394 4.041547 47 H 5.372296 6.965103 8.864927 7.545360 5.158029 48 H 6.703050 8.112080 9.924215 8.087384 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994779 4.537599 0.000000 45 H 4.566660 7.201652 6.089240 1.771889 0.000000 46 H 3.494566 6.391083 6.054790 4.766833 4.410028 47 H 4.896180 6.870491 5.981922 4.905976 4.824390 48 H 3.557188 5.128727 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846235808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3288. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3288. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2359 1316. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000062 0.000000641 0.000000230 2 9 0.000000292 0.000001048 0.000000634 3 9 -0.000000372 0.000000433 -0.000000076 4 8 -0.000000121 -0.000000012 -0.000000191 5 7 0.000000658 0.000000002 0.000000250 6 7 0.000000799 -0.000000644 0.000000354 7 7 0.000000768 -0.000000481 0.000000392 8 7 -0.000000250 0.000000030 -0.000000064 9 7 -0.000000484 -0.000001961 -0.000001149 10 6 0.000000833 -0.000000751 0.000000306 11 6 0.000000874 0.000000015 0.000000526 12 6 0.000000423 0.000000069 0.000000363 13 6 0.000000096 0.000000391 0.000000137 14 6 -0.000000156 0.000000579 0.000000161 15 6 -0.000000551 0.000000761 -0.000000057 16 6 -0.000000076 0.000000407 0.000000036 17 6 0.000000012 0.000000222 0.000000002 18 6 -0.000000111 -0.000000157 -0.000000030 19 6 -0.000000111 -0.000001837 -0.000000691 20 6 -0.000000203 -0.000000486 -0.000000307 21 6 -0.000000076 -0.000000646 -0.000000465 22 6 -0.000000220 -0.000000996 -0.000000498 23 6 -0.000000465 -0.000001195 -0.000000805 24 6 -0.000000469 -0.000001084 -0.000000937 25 6 -0.000000439 -0.000000712 -0.000000510 26 6 0.000000027 0.000000527 0.000000233 27 6 -0.000000148 0.000000384 0.000000016 28 6 -0.000000204 0.000000554 0.000000156 29 6 -0.000000046 0.000000938 0.000000321 30 6 0.000000126 0.000001088 0.000000479 31 6 0.000000121 0.000000902 0.000000479 32 1 0.000000936 -0.000001041 0.000000203 33 1 0.000000871 0.000000188 0.000000703 34 1 -0.000000185 -0.000000144 -0.000000065 35 1 -0.000000029 0.000000894 0.000000335 36 1 0.000000018 0.000000174 0.000000084 37 1 0.000000092 -0.000000492 -0.000000150 38 1 -0.000000002 -0.000001190 -0.000000473 39 1 -0.000000566 -0.000001311 -0.000000890 40 1 -0.000000491 -0.000000609 -0.000000557 41 1 -0.000000284 0.000000118 -0.000000149 42 1 -0.000000086 0.000001070 0.000000384 43 1 0.000000213 0.000001361 0.000000706 44 1 0.000000591 0.000000437 0.000000539 45 1 0.000000475 0.000000047 0.000000379 46 1 -0.000000714 0.000000530 -0.000000267 47 1 -0.000000710 0.000000971 -0.000000074 48 1 -0.000000597 0.000000967 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000047 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 75 DE= -4.23D-11 DEPred=-8.72D-12 R= 4.85D+00 Trust test= 4.85D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00193 0.00269 0.00301 0.00394 0.00453 Eigenvalues --- 0.00803 0.00948 0.01248 0.01423 0.01628 Eigenvalues --- 0.01797 0.01921 0.02043 0.02068 0.02080 Eigenvalues --- 0.02128 0.02142 0.02162 0.02175 0.02186 Eigenvalues --- 0.02193 0.02202 0.02209 0.02229 0.02233 Eigenvalues --- 0.02243 0.02254 0.02268 0.02300 0.02404 Eigenvalues --- 0.02480 0.02489 0.03104 0.04627 0.04638 Eigenvalues --- 0.04915 0.05102 0.05454 0.05540 0.05582 Eigenvalues --- 0.05731 0.06034 0.06523 0.06714 0.07129 Eigenvalues --- 0.07406 0.08534 0.08575 0.09874 0.12600 Eigenvalues --- 0.15041 0.15524 0.15832 0.15885 0.15954 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16020 0.16122 0.16189 0.16883 0.18536 Eigenvalues --- 0.18961 0.19274 0.20764 0.22002 0.22112 Eigenvalues --- 0.22322 0.22954 0.22986 0.23349 0.23790 Eigenvalues --- 0.23982 0.24591 0.24758 0.24824 0.24971 Eigenvalues --- 0.25075 0.25115 0.25815 0.26141 0.26590 Eigenvalues --- 0.27348 0.29158 0.29399 0.29468 0.31080 Eigenvalues --- 0.32427 0.33493 0.34439 0.34488 0.34525 Eigenvalues --- 0.34605 0.34688 0.34816 0.35280 0.35350 Eigenvalues --- 0.35415 0.35441 0.35474 0.35491 0.35592 Eigenvalues --- 0.35700 0.35965 0.36059 0.36385 0.36929 Eigenvalues --- 0.39660 0.40455 0.41087 0.41874 0.42341 Eigenvalues --- 0.42883 0.44130 0.45365 0.45711 0.46517 Eigenvalues --- 0.46734 0.46824 0.47478 0.47564 0.47757 Eigenvalues --- 0.47985 0.48365 0.49154 0.50875 0.51501 Eigenvalues --- 0.52332 0.53780 0.54155 0.56081 0.59224 Eigenvalues --- 0.63643 0.67587 1.26115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.14051421D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93318854D-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 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 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2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 -0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00001 0.00001 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D11 -3.13262 0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11409 -0.00000 0.00000 -0.00000 -0.00000 -3.11410 D13 0.03886 -0.00000 0.00000 -0.00001 -0.00001 0.03885 D14 -1.55659 0.00000 0.00000 0.00001 0.00001 -1.55658 D15 2.58038 0.00000 0.00000 0.00001 0.00001 2.58039 D16 0.54177 0.00000 0.00000 0.00001 0.00001 0.54179 D17 1.55216 0.00000 0.00000 0.00002 0.00002 1.55218 D18 -0.59406 0.00000 0.00000 0.00002 0.00002 -0.59404 D19 -2.63266 0.00000 0.00000 0.00002 0.00002 -2.63264 D20 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13369 -0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 0.00000 0.00000 -0.00000 -0.00000 0.00203 D25 3.13177 -0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 -0.00000 0.00000 -0.00001 -0.00001 -3.12397 D28 0.01389 -0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92766 0.00000 0.00000 0.00001 0.00001 0.92767 D31 3.04235 0.00000 0.00000 0.00001 0.00001 3.04236 D32 -1.12671 0.00000 0.00000 0.00001 0.00001 -1.12670 D33 3.05632 0.00000 0.00000 0.00001 0.00001 3.05633 D34 -1.11218 0.00000 0.00000 0.00001 0.00001 -1.11217 D35 1.00195 0.00000 0.00000 0.00001 0.00001 1.00195 D36 -1.13999 0.00000 0.00000 0.00001 0.00001 -1.13998 D37 0.97470 -0.00000 0.00000 0.00001 0.00001 0.97471 D38 3.08883 0.00000 0.00000 0.00001 0.00001 3.08884 D39 -1.05738 -0.00000 0.00000 0.00000 0.00000 -1.05738 D40 1.07234 0.00000 0.00000 0.00000 0.00000 1.07234 D41 3.13638 -0.00000 0.00000 0.00000 0.00000 3.13638 D42 3.11621 0.00000 0.00000 0.00000 0.00000 3.11621 D43 -1.03726 0.00000 0.00000 0.00000 0.00000 -1.03726 D44 1.02678 -0.00000 0.00000 0.00000 0.00000 1.02678 D45 1.00880 0.00000 0.00000 0.00000 0.00000 1.00881 D46 3.13852 0.00000 0.00000 0.00000 0.00000 3.13853 D47 -1.08063 -0.00000 0.00000 0.00000 0.00000 -1.08062 D48 -0.01116 -0.00000 0.00000 -0.00000 -0.00000 -0.01117 D49 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D50 2.07121 0.00000 0.00000 -0.00000 -0.00000 2.07121 D51 -1.05718 0.00000 0.00000 -0.00000 -0.00000 -1.05718 D52 -2.10988 -0.00000 0.00000 -0.00000 -0.00000 -2.10988 D53 1.04491 -0.00000 0.00000 -0.00000 -0.00000 1.04491 D54 1.00813 -0.00000 0.00000 0.00000 0.00000 1.00813 D55 3.10308 -0.00000 0.00000 0.00000 0.00000 3.10308 D56 -1.09005 -0.00000 0.00000 0.00000 0.00000 -1.09004 D57 -1.13159 0.00000 0.00000 0.00000 0.00000 -1.13159 D58 0.96336 0.00000 0.00000 0.00000 0.00000 0.96336 D59 3.05342 0.00000 0.00000 0.00000 0.00000 3.05343 D60 3.08706 -0.00000 0.00000 0.00000 0.00000 3.08707 D61 -1.10117 -0.00000 0.00000 0.00000 0.00000 -1.10117 D62 0.98889 -0.00000 0.00000 0.00000 0.00000 0.98889 D63 2.36257 -0.00000 0.00000 -0.00002 -0.00002 2.36255 D64 -0.80744 -0.00000 0.00000 -0.00001 -0.00001 -0.80745 D65 -1.76949 -0.00000 0.00000 -0.00002 -0.00002 -1.76950 D66 1.34369 -0.00000 0.00000 -0.00001 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3.13985 D85 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 -0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D94 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.772394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965422 7.979018 6.698545 2 9 0 -1.994853 10.816551 2.790158 3 9 0 2.389862 9.347524 -0.042764 4 8 0 1.083865 8.428609 4.478998 5 7 0 1.111212 11.213439 5.091373 6 7 0 2.123739 10.940279 5.942236 7 7 0 2.684195 12.647526 4.567209 8 7 0 -0.489076 7.380158 6.492149 9 7 0 3.766010 4.200561 11.973163 10 6 0 3.039593 11.825035 5.587928 11 6 0 1.462954 12.228922 4.281328 12 6 0 -0.109885 10.438921 5.113594 13 6 0 -0.053384 9.196319 4.181821 14 6 0 -1.352368 8.343987 4.379152 15 6 0 -1.368966 7.118747 3.455543 16 6 0 -1.474966 7.895318 5.809769 17 6 0 -2.183584 7.277634 8.053906 18 6 0 -0.863875 7.030633 7.772014 19 6 0 2.981151 4.682652 11.262830 20 6 0 0.123825 6.434239 8.682000 21 6 0 -0.110416 6.363720 10.063712 22 6 0 0.820143 5.787999 10.913047 23 6 0 2.016446 5.274516 10.390343 24 6 0 2.266057 5.346380 9.012738 25 6 0 1.325708 5.921504 8.172203 26 6 0 0.070948 9.646302 2.730034 27 6 0 1.187498 9.285904 1.973626 28 6 0 1.301719 9.710974 0.658688 29 6 0 0.337331 10.494435 0.043745 30 6 0 -0.781226 10.861121 0.785599 31 6 0 -0.893294 10.436206 2.099748 32 1 0 3.996155 11.881764 6.090255 33 1 0 0.807124 12.628788 3.520619 34 1 0 0.900371 7.982361 5.329519 35 1 0 -2.211011 8.978541 4.143414 36 1 0 -2.733780 7.069915 8.960451 37 1 0 -1.020497 6.777310 10.485579 38 1 0 0.631026 5.740896 11.980039 39 1 0 3.191106 4.949368 8.608497 40 1 0 1.514279 5.970352 7.105655 41 1 0 1.960593 8.673592 2.420558 42 1 0 0.460212 10.807775 -0.986853 43 1 0 -1.568150 11.472144 0.357352 44 1 0 -0.941393 11.088179 4.835029 45 1 0 -0.252763 10.114977 6.145852 46 1 0 -0.488792 6.497076 3.635192 47 1 0 -2.263925 6.518193 3.637242 48 1 0 -1.370854 7.426647 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926366 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639531 4.246522 4.795453 0.000000 5 N 5.446414 3.885968 5.610343 2.851496 0.000000 6 N 5.936382 5.187842 6.199026 3.087214 1.350480 7 N 7.632544 5.329528 5.677015 4.513103 2.192174 8 N 2.556075 5.270759 7.407018 2.761553 4.383736 9 N 9.349359 12.699860 13.144106 9.012925 10.177793 10 C 7.217030 5.847239 6.185863 4.073120 2.083091 11 C 6.596600 4.021792 5.278200 3.824286 1.345771 12 C 4.088678 3.015636 5.833345 2.422624 1.446184 13 C 4.036791 2.886378 4.882565 1.403933 2.500469 14 C 2.848637 3.008531 5.879177 2.439746 3.848407 15 C 3.715616 3.808966 5.597713 2.963035 5.059024 16 C 1.737351 4.233430 7.162258 2.933081 4.267826 17 C 1.714705 6.345596 9.526643 4.978046 5.926453 18 C 2.543279 6.358551 8.776420 4.073326 5.346277 19 C 8.189045 11.583242 12.244473 7.978237 9.177948 20 C 3.982949 7.642464 9.473314 4.750202 6.058737 21 C 4.699425 8.734036 10.830297 6.072817 7.052397 22 C 6.073969 9.959511 11.626007 6.959839 7.963166 23 C 6.764814 10.225824 11.206184 6.764763 8.010577 24 C 6.297194 9.316578 9.900839 5.608254 7.150745 25 C 4.981850 7.997126 8.964135 4.470328 6.127161 26 C 5.267680 2.375001 3.626988 2.359587 3.018938 27 C 6.424917 3.624495 2.348469 2.650015 3.666272 28 C 7.595264 4.078340 1.344689 4.035676 4.684270 29 C 7.843588 3.617407 2.352822 4.949386 5.156976 30 C 6.931101 2.343744 3.610120 4.799675 4.716475 31 C 5.610742 1.354533 4.068748 3.687877 3.684014 32 H 8.004061 6.922247 6.827626 4.796026 3.125272 33 H 6.778767 3.415970 5.096024 4.317011 2.136106 34 H 4.101049 4.781559 5.739658 0.977851 3.246696 35 H 2.845502 2.292663 6.231233 3.357268 4.114676 36 H 2.448743 7.256432 10.606465 6.041845 6.850002 37 H 4.423626 8.745533 11.361451 6.575268 7.302116 38 H 6.770362 10.821803 12.674741 7.980882 8.810961 39 H 7.122467 9.755567 9.738075 5.796408 7.478952 40 H 4.926276 7.377205 7.954359 3.623204 5.631142 41 H 6.561191 4.513805 2.589674 2.250743 3.782265 42 H 8.877060 4.504802 2.597535 5.993739 6.126434 43 H 7.373265 2.555470 4.509985 5.769251 5.445811 44 H 4.151658 2.316259 6.157922 3.361806 2.072339 45 H 3.496613 3.845486 6.772845 2.721914 2.044254 46 H 4.208798 4.651899 5.471660 2.629843 5.188887 47 H 3.463768 4.389286 6.573073 3.945369 5.962498 48 H 4.611302 3.468075 4.882078 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450132 6.443618 0.000000 9 N 9.192004 11.285819 7.632635 0.000000 10 C 1.321785 1.358185 5.746830 9.971536 0.000000 11 C 2.203600 1.322266 5.675268 11.354426 2.087132 12 C 2.434560 3.603242 3.376423 10.049547 3.473545 13 C 3.298534 4.421956 2.970839 10.012511 4.295788 14 C 4.611647 5.903359 2.477700 10.051606 5.733075 15 C 5.743408 6.944877 3.172305 10.365020 6.792025 16 C 4.715932 6.436308 1.304995 8.894183 5.989418 17 C 6.035491 8.042889 2.306719 7.760582 7.351291 18 C 5.249691 7.376250 1.378657 6.862565 6.556949 19 C 8.258436 10.409550 6.486787 1.163181 9.122585 20 C 5.640068 7.879844 2.462896 5.393198 6.865542 21 C 6.551557 8.803841 3.732638 4.832384 7.731828 22 C 7.276972 9.528770 4.877844 3.510262 8.350369 23 C 7.204030 9.418920 5.089920 2.592233 8.186533 24 C 6.382785 8.558288 4.252103 3.510965 7.368897 25 C 5.549568 7.751183 2.871184 4.833634 6.668400 26 C 4.025739 4.383106 4.427476 11.346586 4.661254 27 C 4.400383 4.501919 5.182646 11.510872 4.789636 28 C 5.486601 5.080464 6.532145 12.823990 5.637984 29 C 6.179177 5.532205 7.208578 13.916886 6.309570 30 C 5.919121 5.431479 6.690828 13.791375 6.212097 31 C 4.911344 4.876139 5.366192 12.572857 5.437265 32 H 2.101011 2.151116 6.367360 9.677937 1.081925 33 H 3.232455 2.149209 6.169137 12.297786 3.147015 34 H 3.259038 5.052416 1.909168 8.164062 4.405586 35 H 5.086672 6.132218 3.322115 10.948007 6.144753 36 H 6.905421 8.931113 3.350740 7.717311 8.204689 37 H 6.917984 9.122022 4.073490 5.635884 8.121013 38 H 8.106592 10.337654 5.835987 3.492965 9.147515 39 H 6.643737 8.709226 4.891974 3.494596 7.511431 40 H 5.140541 7.238581 2.525346 5.647574 6.237578 41 H 4.191266 4.574261 4.924602 10.701393 4.596528 42 H 7.127212 6.259264 8.281617 14.917963 7.135528 43 H 6.715940 6.098103 7.452817 14.705654 6.979595 44 H 3.262333 3.955778 4.086570 10.979613 4.118017 45 H 2.523955 4.187081 2.766767 9.224338 3.751691 46 H 5.647107 6.983160 2.990324 9.638417 6.682052 47 H 6.642247 7.932052 3.470385 10.546047 7.752100 48 H 6.087269 6.954638 4.179374 11.327145 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392030 1.554173 0.000000 14 C 4.798784 2.543996 1.566131 0.000000 15 C 5.900473 3.918925 2.564087 1.534452 0.000000 16 C 5.454138 2.969516 2.522640 1.504326 2.481265 17 C 7.214211 4.789510 4.817899 3.915590 4.672664 18 C 6.679912 4.387725 4.270430 3.670836 4.346815 19 C 10.391943 8.972304 8.928733 8.920189 9.263466 20 C 7.398482 5.368950 5.283190 4.933638 5.478397 21 C 8.385228 6.411781 6.528668 6.146391 6.769188 22 C 9.267060 7.491975 7.595334 7.344703 7.885268 23 C 9.273089 7.683518 7.629579 7.543539 7.934333 24 C 8.390506 6.839766 6.598454 6.599149 6.872925 25 C 7.412237 5.641195 5.343169 5.237151 5.562512 26 C 3.318753 2.518393 1.525001 2.538000 2.998041 27 C 3.750029 3.587763 2.534549 3.622800 3.664445 28 C 4.414701 4.729558 3.809677 4.770187 4.655598 29 C 4.715144 5.089838 4.354474 5.125941 5.093829 30 C 4.373482 4.400056 3.851707 4.424454 4.634588 31 C 3.677639 3.114001 2.564722 3.127909 3.615243 32 H 3.132067 4.460407 5.220393 6.637050 7.642811 33 H 1.081057 2.859019 3.599932 4.874424 5.924538 34 H 4.410043 2.664944 1.923682 2.471600 3.067166 35 H 4.907343 2.736547 2.168930 1.093389 2.154307 36 H 8.131551 5.747464 5.877195 4.951753 5.671782 37 H 8.624403 6.564666 6.820871 6.312929 7.046944 38 H 10.102313 8.352751 8.556902 8.275471 8.863716 39 H 8.643079 7.296992 6.939652 7.074882 7.214804 40 H 6.866524 5.155029 4.627443 4.613635 4.791161 41 H 4.043574 3.828277 2.726059 3.862698 3.817682 42 H 5.547872 6.138120 5.438361 6.176545 6.057203 43 H 5.015764 5.080937 4.701112 5.099687 5.347011 44 H 2.718228 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732538 4.178644 46 H 6.089405 4.226982 2.788242 2.170327 1.092454 47 H 6.849591 4.710798 3.515027 2.171380 1.092991 48 H 5.882599 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433070 0.000000 18 C 2.229690 1.371898 0.000000 19 C 7.740419 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722692 3.028628 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206887 4.270345 1.429053 2.800965 24 C 5.545390 4.944534 3.764649 2.452510 2.425280 25 C 4.161828 3.764069 2.486884 3.718497 1.402609 26 C 3.865302 6.247969 5.756490 10.291536 6.763582 27 C 4.872210 7.236515 6.551006 10.521237 7.366524 28 C 6.127007 8.529814 7.904013 11.855477 8.746311 29 C 6.579275 8.992525 8.553769 12.908698 9.547263 30 C 5.875334 8.224128 7.968028 12.731902 9.097778 31 C 4.534171 6.862465 6.616147 11.492467 7.770220 32 H 6.775219 7.952554 7.069772 8.922610 7.168515 33 H 5.731830 7.624295 7.225368 11.305278 8.091922 34 H 2.424963 4.174890 3.159768 7.100838 3.773439 35 H 2.119404 4.264480 4.333112 9.803025 5.702956 36 H 3.491805 1.080595 2.215958 6.607602 2.940668 37 H 4.829047 2.741556 2.729861 4.583110 2.163346 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187385 5.883510 4.634031 2.675948 3.408586 40 H 3.784230 4.035141 2.687721 4.592602 2.152537 41 H 4.888305 7.131445 6.270168 9.754738 6.898846 42 H 7.643389 10.059169 9.630045 13.925767 10.617330 43 H 6.521596 8.786900 8.671807 13.628015 9.876388 44 H 3.380707 5.140473 5.009548 9.886038 6.131316 45 H 2.556094 3.926736 3.539920 8.133377 4.485722 46 H 2.767020 4.796522 4.187919 8.574001 5.084242 47 H 2.690502 4.482202 4.395347 9.435551 5.581934 48 H 3.436352 5.706921 5.403328 10.241732 6.526337 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790547 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036857 9.077968 9.032044 7.923396 6.713103 27 C 8.699036 9.606432 9.360529 8.138319 7.054123 28 C 10.082296 10.989701 10.719053 9.474691 8.415079 29 C 10.847259 11.854340 11.709786 10.519757 9.378722 30 C 10.332473 11.439675 11.458108 10.362631 9.132410 31 C 8.979018 10.110190 10.190368 9.147528 7.885507 32 H 7.943620 8.395258 8.128083 7.365146 6.854961 33 H 9.105220 10.071969 10.136118 9.237171 8.178864 34 H 5.104339 5.999788 5.847221 4.730708 3.536792 35 H 6.804390 8.074366 8.403292 7.546327 6.171305 36 H 2.932224 4.252800 5.275670 5.288826 4.291809 37 H 1.085023 2.132937 3.389761 3.875340 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248781 9.041551 8.664543 7.390567 6.407690 42 H 11.924355 12.920346 12.746741 11.536019 10.416959 43 H 11.065008 12.224408 12.325617 11.275719 10.012787 44 H 7.095785 8.254528 8.567906 7.791614 6.555228 45 H 5.426031 6.526869 6.826059 6.107619 4.917610 46 H 6.441026 7.428545 7.307731 6.150715 4.920179 47 H 6.779453 7.936120 8.091519 7.126700 5.814411 48 H 7.832109 8.935125 8.935174 7.822330 6.540115 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629887 5.619045 6.440049 7.202219 7.211412 33 H 3.172098 3.703072 4.116906 4.106680 3.623236 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059572 4.106497 36 H 7.302216 8.312806 9.601026 10.033280 9.220299 37 H 8.340914 9.144486 10.515078 11.166585 10.527316 38 H 10.056265 10.630383 12.016003 12.851362 12.390587 39 H 8.145730 8.175666 9.457385 10.594658 10.579508 40 H 5.894223 6.118610 7.456595 8.468949 8.314570 41 H 2.147720 1.082751 2.148129 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744967 3.995997 4.936605 4.994404 4.058952 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324190 3.653534 4.732297 5.436897 5.220210 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192165 3.926551 4.232583 3.843515 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117324 4.163051 0.000000 34 H 4.435089 5.036659 4.986993 0.000000 35 H 2.835090 7.123750 4.777166 3.475618 0.000000 36 H 7.860570 8.756937 8.545809 5.217594 5.207686 37 H 9.150184 8.398876 9.278506 5.632659 6.818050 38 H 11.044892 9.150077 10.910355 7.023256 8.942718 39 H 9.442010 7.419418 9.515428 5.019782 8.084187 40 H 7.127367 6.491189 7.595217 2.753129 5.630440 41 H 3.369629 5.282287 4.264294 3.172369 4.523660 42 H 3.390745 7.983846 4.873781 6.933488 6.066397 43 H 2.136478 7.999716 4.121409 6.557029 4.578820 44 H 2.812320 5.156041 2.675530 3.644547 2.557505 45 H 4.109067 4.601949 3.786087 2.558158 3.022579 46 H 4.247112 7.425425 6.268207 2.646996 3.063004 47 H 4.426437 8.600801 6.839906 3.875611 2.512434 48 H 3.062677 7.887861 5.748543 3.742687 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312352 0.000000 38 H 4.712337 2.456642 0.000000 39 H 6.302766 4.960081 4.306718 0.000000 40 H 4.763960 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804962 10.087226 7.326295 5.427415 42 H 11.096037 12.249647 13.922742 11.569333 9.486854 43 H 9.734045 11.176868 13.144216 11.544632 9.236377 44 H 6.031435 7.107642 9.061849 8.306721 6.113773 45 H 4.832164 5.528351 7.345162 6.678950 4.606688 46 H 5.807452 6.876703 8.453536 6.377367 4.041515 47 H 5.372310 6.965126 8.864942 7.545327 5.157988 48 H 6.703058 8.112084 9.924217 8.087366 5.702721 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994784 4.537603 0.000000 45 H 4.566657 7.201652 6.089243 1.771889 0.000000 46 H 3.494573 6.391090 6.054795 4.766831 4.410026 47 H 4.896183 6.870494 5.981924 4.905971 4.824392 48 H 3.557188 5.128731 4.539440 4.414295 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722097 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1842895953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 3014 2546. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2439 612. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000030 0.000000580 0.000000353 2 9 0.000000362 0.000001031 0.000000609 3 9 -0.000000307 0.000000395 -0.000000104 4 8 -0.000000068 -0.000000063 -0.000000153 5 7 0.000000627 -0.000000228 0.000000529 6 7 0.000000554 -0.000000432 0.000000180 7 7 0.000001201 -0.000000411 0.000000455 8 7 -0.000000152 0.000000060 -0.000000209 9 7 -0.000000431 -0.000002000 -0.000001101 10 6 0.000000795 -0.000000721 0.000000245 11 6 0.000000690 -0.000000224 0.000000568 12 6 0.000000592 0.000000214 0.000000311 13 6 -0.000000009 0.000000389 0.000000181 14 6 -0.000000163 0.000000511 0.000000115 15 6 -0.000000606 0.000000842 -0.000000046 16 6 -0.000000141 0.000000403 0.000000143 17 6 -0.000000114 0.000000255 -0.000000007 18 6 -0.000000157 -0.000000090 -0.000000104 19 6 -0.000000487 -0.000001574 -0.000001037 20 6 -0.000000187 -0.000000490 -0.000000420 21 6 -0.000000070 -0.000000703 -0.000000269 22 6 -0.000000057 -0.000001113 -0.000000540 23 6 -0.000000266 -0.000001316 -0.000000689 24 6 -0.000000444 -0.000001093 -0.000000627 25 6 -0.000000362 -0.000000697 -0.000000556 26 6 0.000000014 0.000000519 0.000000199 27 6 -0.000000154 0.000000350 0.000000070 28 6 -0.000000287 0.000000633 0.000000086 29 6 -0.000000017 0.000000908 0.000000327 30 6 0.000000098 0.000001069 0.000000601 31 6 0.000000066 0.000000934 0.000000410 32 1 0.000000923 -0.000001040 0.000000194 33 1 0.000000831 0.000000271 0.000000613 34 1 -0.000000162 -0.000000138 -0.000000087 35 1 -0.000000003 0.000000903 0.000000347 36 1 -0.000000040 0.000000177 0.000000061 37 1 0.000000061 -0.000000550 -0.000000147 38 1 -0.000000054 -0.000001206 -0.000000531 39 1 -0.000000593 -0.000001239 -0.000000912 40 1 -0.000000457 -0.000000576 -0.000000555 41 1 -0.000000290 0.000000103 -0.000000126 42 1 -0.000000087 0.000001075 0.000000378 43 1 0.000000227 0.000001362 0.000000697 44 1 0.000000594 0.000000434 0.000000610 45 1 0.000000468 0.000000046 0.000000302 46 1 -0.000000686 0.000000527 -0.000000254 47 1 -0.000000690 0.000000968 -0.000000086 48 1 -0.000000596 0.000000948 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002000 RMS 0.000000586 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 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= 1.82D-12 DEPred=-1.77D-11 R=-1.03D-01 Trust test=-1.03D-01 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00195 0.00254 0.00307 0.00397 0.00490 Eigenvalues --- 0.00796 0.00943 0.01223 0.01432 0.01626 Eigenvalues --- 0.01798 0.01921 0.02042 0.02068 0.02079 Eigenvalues --- 0.02129 0.02140 0.02162 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02243 0.02253 0.02268 0.02300 0.02401 Eigenvalues --- 0.02480 0.02489 0.03098 0.04620 0.04639 Eigenvalues --- 0.04877 0.05101 0.05461 0.05541 0.05579 Eigenvalues --- 0.05766 0.06020 0.06488 0.06714 0.07135 Eigenvalues --- 0.07408 0.08529 0.08577 0.09853 0.12600 Eigenvalues --- 0.15031 0.15515 0.15816 0.15887 0.15953 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16020 0.16121 0.16193 0.16894 0.18499 Eigenvalues --- 0.18925 0.19282 0.20704 0.21993 0.22075 Eigenvalues --- 0.22249 0.22916 0.22971 0.23360 0.23791 Eigenvalues --- 0.23981 0.24570 0.24752 0.24823 0.24973 Eigenvalues --- 0.25074 0.25117 0.25820 0.26142 0.26576 Eigenvalues --- 0.27339 0.29164 0.29420 0.29470 0.31090 Eigenvalues --- 0.32401 0.33504 0.34421 0.34480 0.34521 Eigenvalues --- 0.34584 0.34689 0.34815 0.35271 0.35348 Eigenvalues --- 0.35415 0.35443 0.35474 0.35491 0.35590 Eigenvalues --- 0.35697 0.35965 0.36069 0.36371 0.36935 Eigenvalues --- 0.39652 0.40440 0.41004 0.41856 0.42342 Eigenvalues --- 0.42857 0.44095 0.45358 0.45677 0.46517 Eigenvalues --- 0.46708 0.46823 0.47476 0.47576 0.47751 Eigenvalues --- 0.47986 0.48359 0.49133 0.50843 0.51442 Eigenvalues --- 0.52252 0.53758 0.54146 0.56100 0.59218 Eigenvalues --- 0.63690 0.67543 1.26078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-4.44493671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95082450D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09361 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 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=-1.958132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979009 6.698545 2 9 0 -1.994853 10.816561 2.790160 3 9 0 2.389847 9.347507 -0.042772 4 8 0 1.083859 8.428609 4.478996 5 7 0 1.111223 11.213432 5.091374 6 7 0 2.123737 10.940272 5.942253 7 7 0 2.684233 12.647488 4.567204 8 7 0 -0.489079 7.380168 6.492153 9 7 0 3.766023 4.200588 11.973165 10 6 0 3.039607 11.825009 5.587941 11 6 0 1.462989 12.228896 4.281316 12 6 0 -0.109882 10.438926 5.113591 13 6 0 -0.053389 9.196322 4.181821 14 6 0 -1.352375 8.343996 4.379156 15 6 0 -1.368982 7.118757 3.455545 16 6 0 -1.474971 7.895324 5.809772 17 6 0 -2.183591 7.277623 8.053904 18 6 0 -0.863879 7.030632 7.772014 19 6 0 2.981161 4.682674 11.262831 20 6 0 0.123824 6.434242 8.682001 21 6 0 -0.110441 6.363671 10.063706 22 6 0 0.820121 5.787956 10.913041 23 6 0 2.016452 5.274530 10.390344 24 6 0 2.266087 5.346446 9.012747 25 6 0 1.325734 5.921563 8.172211 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187488 9.285897 1.973622 28 6 0 1.301708 9.710964 0.658683 29 6 0 0.337323 10.494430 0.043741 30 6 0 -0.781231 10.861123 0.785598 31 6 0 -0.893298 10.436211 2.099748 32 1 0 3.996165 11.881733 6.090279 33 1 0 0.807174 12.628758 3.520593 34 1 0 0.900366 7.982365 5.329519 35 1 0 -2.211016 8.978554 4.143421 36 1 0 -2.733789 7.069897 8.960446 37 1 0 -1.020545 6.777214 10.485570 38 1 0 0.630985 5.740813 11.980027 39 1 0 3.191157 4.949478 8.608511 40 1 0 1.514324 5.970450 7.105668 41 1 0 1.960580 8.673581 2.420553 42 1 0 0.460203 10.807768 -0.986857 43 1 0 -1.568152 11.472149 0.357352 44 1 0 -0.941383 11.088191 4.835024 45 1 0 -0.252766 10.114985 6.145850 46 1 0 -0.488809 6.497084 3.635189 47 1 0 -2.263941 6.518205 3.637247 48 1 0 -1.370874 7.426658 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926377 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795452 0.000000 5 N 5.446429 3.885975 5.610348 2.851490 0.000000 6 N 5.936385 5.187849 6.199052 3.087219 1.350480 7 N 7.632561 5.329543 5.677008 4.513083 2.192174 8 N 2.556075 5.270759 7.407015 2.761551 4.383727 9 N 9.349360 12.699857 13.144100 9.012920 10.177769 10 C 7.217037 5.847250 6.185882 4.073112 2.083092 11 C 6.596622 4.021804 5.278182 3.824264 1.345771 12 C 4.088695 3.015636 5.833346 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879175 2.439746 3.848407 15 C 3.715606 3.808964 5.597709 2.963038 5.059023 16 C 1.737351 4.233433 7.162256 2.933081 4.267825 17 C 1.714705 6.345605 9.526642 4.978048 5.926464 18 C 2.543279 6.358555 8.776419 4.073327 5.346276 19 C 8.189046 11.583240 12.244467 7.978233 9.177927 20 C 3.982950 7.642467 9.473311 4.750201 6.058730 21 C 4.699424 8.734054 10.830310 6.072833 7.052427 22 C 6.073968 9.959525 11.626017 6.959852 7.963186 23 C 6.764816 10.225824 11.206180 6.764760 8.010560 24 C 6.297196 9.316563 9.900819 5.608234 7.150692 25 C 4.981853 7.997110 8.964116 4.470304 6.127107 26 C 5.267685 2.375001 3.626988 2.359587 3.018943 27 C 6.424918 3.624495 2.348469 2.650015 3.666276 28 C 7.595266 4.078340 1.344689 4.035676 4.684276 29 C 7.843592 3.617407 2.352822 4.949385 5.156984 30 C 6.931108 2.343744 3.610120 4.799675 4.716483 31 C 5.610749 1.354533 4.068748 3.687877 3.684020 32 H 8.004064 6.922259 6.827654 4.796021 3.125272 33 H 6.778797 3.415984 5.095982 4.316984 2.136106 34 H 4.101051 4.781559 5.739658 0.977851 3.246686 35 H 2.845503 2.292665 6.231234 3.357268 4.114677 36 H 2.448742 7.256441 10.606464 6.041848 6.850016 37 H 4.423623 8.745566 11.361477 6.575298 7.302179 38 H 6.770360 10.821825 12.674760 7.980903 8.811001 39 H 7.122470 9.755540 9.738041 5.796374 7.478869 40 H 4.926282 7.377176 7.954323 3.623155 5.631051 41 H 6.561190 4.513804 2.589675 2.250742 3.782266 42 H 8.877063 4.504802 2.597535 5.993738 6.126442 43 H 7.373272 2.555470 4.509985 5.769250 5.445820 44 H 4.151685 2.316257 6.157919 3.361806 2.072340 45 H 3.496628 3.845482 6.772848 2.721917 2.044253 46 H 4.208789 4.651895 5.471651 2.629845 5.188884 47 H 3.463752 4.389285 6.573069 3.945371 5.962497 48 H 4.611293 3.468071 4.882075 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450116 6.443601 0.000000 9 N 9.191971 11.285772 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971487 0.000000 11 C 2.203600 1.322266 5.675256 11.354392 2.087132 12 C 2.434559 3.603242 3.376422 10.049540 3.473545 13 C 3.298539 4.421949 2.970838 10.012508 4.295788 14 C 4.611646 5.903355 2.477701 10.051607 5.733073 15 C 5.743412 6.944868 3.172310 10.365029 6.792023 16 C 4.715926 6.436304 1.304995 8.894184 5.989411 17 C 6.035490 8.042899 2.306719 7.760583 7.351292 18 C 5.249681 7.376243 1.378657 6.862566 6.556937 19 C 8.258405 10.409507 6.486788 1.163181 9.122540 20 C 5.640051 7.879826 2.462897 5.393198 6.865520 21 C 6.551579 8.803867 3.732643 4.832384 7.731849 22 C 7.276984 9.528784 4.877848 3.510261 8.350378 23 C 7.204002 9.418885 5.089921 2.592233 8.186494 24 C 6.382717 8.558206 4.252101 3.510965 7.368813 25 C 5.549501 7.751107 2.871179 4.833634 6.668319 26 C 4.025753 4.383104 4.427475 11.346582 4.661264 27 C 4.400404 4.501911 5.182644 11.510867 4.789649 28 C 5.486624 5.080461 6.532143 12.823985 5.638002 29 C 6.179199 5.532211 7.208577 13.916881 6.309591 30 C 5.919138 5.431490 6.690827 13.791371 6.212116 31 C 4.911357 4.876148 5.366192 12.572853 5.437279 32 H 2.101011 2.151116 6.367338 9.677877 1.081925 33 H 3.232455 2.149209 6.169128 12.297757 3.147015 34 H 3.259033 5.052393 1.909166 8.164059 4.405570 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905421 8.931128 3.350740 7.717316 8.204693 37 H 6.918040 9.122091 4.073498 5.635882 8.121074 38 H 8.106627 10.337695 5.835992 3.492965 9.147550 39 H 6.643638 8.709103 4.891969 3.494597 7.511307 40 H 5.140433 7.238461 2.525338 5.647573 6.237455 41 H 4.191287 4.574246 4.924599 10.701387 4.596536 42 H 7.127235 6.259272 8.281616 14.917958 7.135551 43 H 6.715956 6.098119 7.452818 14.705650 6.979614 44 H 3.262330 3.955784 4.086575 10.979609 4.118018 45 H 2.523948 4.187082 2.766766 9.224335 3.751688 46 H 5.647111 6.983145 2.990331 9.638430 6.682047 47 H 6.642247 7.932046 3.470389 10.546058 7.752096 48 H 6.087278 6.954632 4.179379 11.327155 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214227 4.789525 4.817904 3.915590 4.672657 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391913 8.972298 8.928730 8.920191 9.263475 20 C 7.398473 5.368953 5.283191 4.933639 5.478400 21 C 8.385259 6.411813 6.528686 6.146397 6.769185 22 C 9.267079 7.491999 7.595348 7.344708 7.885268 23 C 9.273065 7.683515 7.629578 7.543540 7.934341 24 C 8.390442 6.839736 6.598436 6.599147 6.872940 25 C 7.412175 5.641163 5.343149 5.237148 5.562527 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750013 3.587764 2.534549 3.622799 3.664442 28 C 4.414687 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093825 30 C 4.373485 4.400055 3.851707 4.424454 4.634585 31 C 3.677642 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637047 7.642811 33 H 1.081057 2.859020 3.599918 4.874420 5.924525 34 H 4.410023 2.664943 1.923682 2.471600 3.067171 35 H 4.907346 2.736546 2.168929 1.093389 2.154307 36 H 8.131572 5.747481 5.877201 4.951752 5.671773 37 H 8.624473 6.564724 6.820904 6.312940 7.046936 38 H 10.102356 8.352790 8.556924 8.275478 8.863712 39 H 8.642979 7.296942 6.939621 7.074876 7.214825 40 H 6.866422 5.154968 4.627403 4.613627 4.791186 41 H 4.043551 3.828278 2.726058 3.862696 3.817679 42 H 5.547868 6.138120 5.438361 6.176545 6.057199 43 H 5.015773 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732536 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291532 6.763583 27 C 4.872209 7.236516 6.551006 10.521232 7.366523 28 C 6.127006 8.529815 7.904013 11.855472 8.746310 29 C 6.579276 8.992528 8.553770 12.908693 9.547263 30 C 5.875335 8.224133 7.968030 12.731899 9.097779 31 C 4.534173 6.862471 6.616150 11.492464 7.770222 32 H 6.775209 7.952549 7.069755 8.922554 7.168487 33 H 5.731834 7.624319 7.225373 11.305253 8.091918 34 H 2.424963 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607607 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888302 7.131444 6.270167 9.754733 6.898843 42 H 7.643389 10.059172 9.630046 13.925763 10.617330 43 H 6.521598 8.786907 8.671810 13.628012 9.876389 44 H 3.380718 5.140496 5.009561 9.886036 6.131325 45 H 2.556096 3.926752 3.539929 8.133374 4.485727 46 H 2.767020 4.796516 4.187920 8.574013 5.084248 47 H 2.690501 4.482190 4.395345 9.435561 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077981 9.032041 7.923378 6.713084 27 C 8.699050 9.606444 9.360526 8.138300 7.054102 28 C 10.082310 10.989712 10.719050 9.474672 8.415060 29 C 10.847274 11.854352 11.709783 10.519740 9.378704 30 C 10.332489 11.439688 11.458106 10.362615 9.132393 31 C 8.979035 10.110204 10.190367 9.147512 7.885490 32 H 7.943635 8.395261 8.128035 7.365050 6.854872 33 H 9.105255 10.071993 10.136099 9.237113 8.178810 34 H 5.104353 5.999799 5.847219 4.730690 3.536770 35 H 6.804395 8.074371 8.403292 7.546323 6.171300 36 H 2.932216 4.252797 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664539 7.390547 6.407668 42 H 11.924369 12.920358 12.746739 11.536002 10.416942 43 H 11.065025 12.224421 12.325616 11.275703 10.012772 44 H 7.095821 8.254556 8.567907 7.791590 6.555203 45 H 5.426067 6.526896 6.826059 6.107592 4.917579 46 H 6.441024 7.428546 7.307741 6.150735 4.920199 47 H 6.779441 7.936113 8.091527 7.126723 5.814435 48 H 7.832108 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629900 5.619064 6.440075 7.202246 7.211435 33 H 3.172076 3.703036 4.116869 4.106655 3.623225 34 H 3.195929 3.611603 4.996583 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312808 9.601027 10.033283 9.220305 37 H 8.340945 9.144515 10.515105 11.166614 10.527347 38 H 10.056287 10.630403 12.016023 12.851383 12.390609 39 H 8.145699 8.175632 9.457353 10.594627 10.579479 40 H 5.894186 6.118571 7.456559 8.468916 8.314539 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437674 46 H 3.324185 3.653527 4.732290 5.436890 5.220204 47 H 4.007456 4.726535 5.637322 5.957367 5.402895 48 H 2.666444 3.192164 3.926548 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474621 0.000000 33 H 3.117318 4.163052 0.000000 34 H 4.435089 5.036645 4.986970 0.000000 35 H 2.835092 7.123748 4.777172 3.475618 0.000000 36 H 7.860576 8.756934 8.545838 5.217596 5.207685 37 H 9.150216 8.398933 9.278579 5.632685 6.818062 38 H 11.044914 9.150108 10.910402 7.023275 8.942725 39 H 9.441981 7.419278 9.515337 5.019752 8.084179 40 H 7.127335 6.491056 7.595124 2.753081 5.630431 41 H 3.369629 5.282304 4.264254 3.172368 4.523660 42 H 3.390745 7.983876 4.873756 6.933488 6.066399 43 H 2.136478 7.999739 4.121408 6.557028 4.578822 44 H 2.812317 5.156040 2.675542 3.644547 2.557509 45 H 4.109065 4.601945 3.786094 2.558159 3.022571 46 H 4.247107 7.425422 6.268185 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887867 5.748527 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312330 0.000000 38 H 4.712328 2.456640 0.000000 39 H 6.302779 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208477 8.804988 10.087245 7.326260 5.427372 42 H 11.096040 12.249676 13.922762 11.569302 9.486822 43 H 9.734051 11.176900 13.144239 11.544604 9.236348 44 H 6.031460 7.107705 9.061891 8.306678 6.113723 45 H 4.832182 5.528415 7.345204 6.678904 4.606629 46 H 5.807444 6.876695 8.453532 6.377394 4.041548 47 H 5.372296 6.965102 8.864926 7.545361 5.158030 48 H 6.703050 8.112080 9.924215 8.087384 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994780 4.537599 0.000000 45 H 4.566660 7.201652 6.089240 1.771889 0.000000 46 H 3.494566 6.391083 6.054790 4.766833 4.410028 47 H 4.896179 6.870491 5.981922 4.905976 4.824390 48 H 3.557188 5.128727 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846295203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2293 221. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2211 1155. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000093 0.000000640 0.000000218 2 9 0.000000288 0.000001049 0.000000630 3 9 -0.000000373 0.000000436 -0.000000083 4 8 -0.000000134 -0.000000007 -0.000000233 5 7 0.000000695 0.000000023 0.000000255 6 7 0.000000791 -0.000000606 0.000000312 7 7 0.000000758 -0.000000410 0.000000295 8 7 -0.000000331 0.000000057 -0.000000080 9 7 -0.000000467 -0.000001974 -0.000001134 10 6 0.000000802 -0.000000861 0.000000406 11 6 0.000000848 -0.000000037 0.000000579 12 6 0.000000451 0.000000038 0.000000367 13 6 0.000000125 0.000000457 0.000000128 14 6 -0.000000165 0.000000560 0.000000167 15 6 -0.000000531 0.000000754 -0.000000049 16 6 0.000000009 0.000000382 0.000000046 17 6 0.000000013 0.000000228 0.000000012 18 6 -0.000000097 -0.000000160 -0.000000054 19 6 -0.000000254 -0.000001749 -0.000000821 20 6 -0.000000208 -0.000000484 -0.000000296 21 6 -0.000000065 -0.000000657 -0.000000429 22 6 -0.000000101 -0.000001047 -0.000000548 23 6 -0.000000423 -0.000001221 -0.000000741 24 6 -0.000000499 -0.000001085 -0.000000837 25 6 -0.000000382 -0.000000743 -0.000000501 26 6 0.000000035 0.000000515 0.000000246 27 6 -0.000000152 0.000000385 0.000000019 28 6 -0.000000205 0.000000540 0.000000176 29 6 -0.000000045 0.000000947 0.000000307 30 6 0.000000123 0.000001089 0.000000476 31 6 0.000000123 0.000000902 0.000000485 32 1 0.000000949 -0.000001020 0.000000195 33 1 0.000000885 0.000000189 0.000000699 34 1 -0.000000184 -0.000000158 -0.000000024 35 1 -0.000000035 0.000000899 0.000000333 36 1 0.000000023 0.000000165 0.000000097 37 1 0.000000070 -0.000000490 -0.000000157 38 1 -0.000000019 -0.000001193 -0.000000498 39 1 -0.000000583 -0.000001286 -0.000000892 40 1 -0.000000498 -0.000000591 -0.000000569 41 1 -0.000000283 0.000000121 -0.000000154 42 1 -0.000000085 0.000001068 0.000000385 43 1 0.000000212 0.000001362 0.000000706 44 1 0.000000587 0.000000441 0.000000524 45 1 0.000000470 0.000000058 0.000000380 46 1 -0.000000726 0.000000538 -0.000000271 47 1 -0.000000719 0.000000966 -0.000000074 48 1 -0.000000599 0.000000970 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001974 RMS 0.000000586 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 0.000000039 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= -1.73D-11 DEPred=-1.96D-11 R= 8.82D-01 Trust test= 8.82D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00194 0.00263 0.00303 0.00395 0.00463 Eigenvalues --- 0.00802 0.00946 0.01240 0.01424 0.01628 Eigenvalues --- 0.01797 0.01921 0.02042 0.02068 0.02080 Eigenvalues --- 0.02128 0.02141 0.02162 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02244 0.02254 0.02268 0.02300 0.02403 Eigenvalues --- 0.02481 0.02489 0.03103 0.04628 0.04639 Eigenvalues --- 0.04904 0.05103 0.05457 0.05541 0.05582 Eigenvalues --- 0.05740 0.06028 0.06508 0.06713 0.07136 Eigenvalues --- 0.07408 0.08535 0.08579 0.09870 0.12606 Eigenvalues --- 0.15060 0.15525 0.15830 0.15890 0.15954 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16020 0.16121 0.16192 0.16886 0.18522 Eigenvalues --- 0.18961 0.19274 0.20786 0.22000 0.22111 Eigenvalues --- 0.22291 0.22947 0.22983 0.23351 0.23788 Eigenvalues --- 0.23981 0.24579 0.24762 0.24825 0.24971 Eigenvalues --- 0.25075 0.25116 0.25816 0.26143 0.26588 Eigenvalues --- 0.27350 0.29165 0.29409 0.29469 0.31082 Eigenvalues --- 0.32429 0.33493 0.34438 0.34488 0.34524 Eigenvalues --- 0.34597 0.34688 0.34817 0.35282 0.35353 Eigenvalues --- 0.35415 0.35442 0.35475 0.35491 0.35595 Eigenvalues --- 0.35700 0.35965 0.36061 0.36379 0.36946 Eigenvalues --- 0.39654 0.40471 0.41050 0.41859 0.42343 Eigenvalues --- 0.42883 0.44127 0.45363 0.45742 0.46517 Eigenvalues --- 0.46739 0.46824 0.47500 0.47566 0.47766 Eigenvalues --- 0.47983 0.48348 0.49155 0.50888 0.51490 Eigenvalues --- 0.52310 0.53776 0.54150 0.56079 0.59235 Eigenvalues --- 0.63694 0.67584 1.26112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.35442019D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93549199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -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 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.347023D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965425 7.979014 6.698545 2 9 0 -1.994853 10.816554 2.790159 3 9 0 2.389858 9.347519 -0.042767 4 8 0 1.083863 8.428608 4.478997 5 7 0 1.111216 11.213437 5.091373 6 7 0 2.123740 10.940276 5.942240 7 7 0 2.684206 12.647515 4.567207 8 7 0 -0.489077 7.380161 6.492150 9 7 0 3.766013 4.200570 11.973164 10 6 0 3.039598 11.825026 5.587930 11 6 0 1.462964 12.228915 4.281326 12 6 0 -0.109883 10.438922 5.113593 13 6 0 -0.053385 9.196320 4.181821 14 6 0 -1.352370 8.343990 4.379153 15 6 0 -1.368971 7.118750 3.455544 16 6 0 -1.474968 7.895320 5.809770 17 6 0 -2.183587 7.277630 8.053905 18 6 0 -0.863876 7.030633 7.772014 19 6 0 2.981154 4.682660 11.262831 20 6 0 0.123825 6.434240 8.682000 21 6 0 -0.110424 6.363705 10.063710 22 6 0 0.820136 5.787986 10.913046 23 6 0 2.016447 5.274521 10.390344 24 6 0 2.266067 5.346402 9.012741 25 6 0 1.325716 5.921523 8.172206 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187495 9.285902 1.973625 28 6 0 1.301716 9.710971 0.658687 29 6 0 0.337329 10.494434 0.043744 30 6 0 -0.781227 10.861122 0.785599 31 6 0 -0.893295 10.436208 2.099748 32 1 0 3.996160 11.881753 6.090259 33 1 0 0.807137 12.628781 3.520613 34 1 0 0.900370 7.982362 5.329519 35 1 0 -2.211012 8.978545 4.143416 36 1 0 -2.733783 7.069907 8.960449 37 1 0 -1.020512 6.777279 10.485576 38 1 0 0.631012 5.740870 11.980035 39 1 0 3.191122 4.949403 8.608502 40 1 0 1.514294 5.970383 7.105659 41 1 0 1.960589 8.673588 2.420556 42 1 0 0.460209 10.807773 -0.986854 43 1 0 -1.568150 11.472146 0.357352 44 1 0 -0.941390 11.088182 4.835028 45 1 0 -0.252763 10.114979 6.145852 46 1 0 -0.488797 6.497079 3.635191 47 1 0 -2.263930 6.518197 3.637243 48 1 0 -1.370861 7.426651 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926370 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639532 4.246522 4.795453 0.000000 5 N 5.446420 3.885970 5.610345 2.851495 0.000000 6 N 5.936385 5.187844 6.199032 3.087215 1.350480 7 N 7.632550 5.329532 5.677012 4.513098 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383733 9 N 9.349359 12.699859 13.144105 9.012923 10.177785 10 C 7.217034 5.847242 6.185867 4.073118 2.083091 11 C 6.596607 4.021795 5.278196 3.824281 1.345771 12 C 4.088684 3.015636 5.833345 2.422624 1.446184 13 C 4.036794 2.886378 4.882565 1.403933 2.500468 14 C 2.848637 3.008531 5.879176 2.439746 3.848407 15 C 3.715612 3.808965 5.597712 2.963036 5.059024 16 C 1.737351 4.233431 7.162258 2.933081 4.267826 17 C 1.714705 6.345599 9.526643 4.978047 5.926457 18 C 2.543279 6.358552 8.776420 4.073326 5.346277 19 C 8.189045 11.583241 12.244471 7.978236 9.177941 20 C 3.982950 7.642465 9.473313 4.750202 6.058735 21 C 4.699424 8.734041 10.830301 6.072822 7.052407 22 C 6.073968 9.959515 11.626011 6.959843 7.963173 23 C 6.764814 10.225824 11.206183 6.764762 8.010572 24 C 6.297195 9.316573 9.900833 5.608248 7.150728 25 C 4.981851 7.997120 8.964130 4.470320 6.127144 26 C 5.267682 2.375001 3.626988 2.359587 3.018940 27 C 6.424918 3.624495 2.348469 2.650015 3.666273 28 C 7.595265 4.078340 1.344689 4.035676 4.684272 29 C 7.843589 3.617407 2.352822 4.949386 5.156979 30 C 6.931103 2.343744 3.610120 4.799675 4.716477 31 C 5.610744 1.354533 4.068748 3.687877 3.684015 32 H 8.004064 6.922250 6.827631 4.796024 3.125272 33 H 6.778776 3.415974 5.096014 4.317005 2.136106 34 H 4.101050 4.781559 5.739659 0.977851 3.246693 35 H 2.845502 2.292663 6.231234 3.357268 4.114676 36 H 2.448743 7.256435 10.606465 6.041846 6.850007 37 H 4.423625 8.745543 11.361459 6.575278 7.302135 38 H 6.770361 10.821809 12.674748 7.980889 8.810973 39 H 7.122468 9.755558 9.738065 5.796397 7.478925 40 H 4.926278 7.377196 7.954348 3.623188 5.631113 41 H 6.561191 4.513805 2.589674 2.250742 3.782265 42 H 8.877061 4.504802 2.597535 5.993738 6.126436 43 H 7.373267 2.555470 4.509985 5.769251 5.445814 44 H 4.151667 2.316258 6.157921 3.361806 2.072340 45 H 3.496619 3.845485 6.772846 2.721916 2.044254 46 H 4.208795 4.651897 5.471657 2.629843 5.188886 47 H 3.463762 4.389286 6.573072 3.945369 5.962498 48 H 4.611298 3.468073 4.882077 3.364857 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443613 0.000000 9 N 9.191994 11.285805 7.632635 0.000000 10 C 1.321785 1.358185 5.746824 9.971521 0.000000 11 C 2.203600 1.322266 5.675264 11.354415 2.087132 12 C 2.434560 3.603242 3.376422 10.049544 3.473545 13 C 3.298535 4.421954 2.970838 10.012510 4.295787 14 C 4.611646 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944874 3.172307 10.365023 6.792024 16 C 4.715931 6.436307 1.304995 8.894183 5.989417 17 C 6.035493 8.042893 2.306719 7.760582 7.351293 18 C 5.249689 7.376249 1.378657 6.862565 6.556947 19 C 8.258426 10.409537 6.486787 1.163181 9.122572 20 C 5.640063 7.879839 2.462897 5.393198 6.865536 21 C 6.551565 8.803850 3.732640 4.832384 7.731835 22 C 7.276976 9.528775 4.877845 3.510262 8.350373 23 C 7.204021 9.418910 5.089920 2.592233 8.186522 24 C 6.382763 8.558263 4.252102 3.510965 7.368871 25 C 5.549547 7.751160 2.871182 4.833634 6.668375 26 C 4.025742 4.383105 4.427476 11.346585 4.661256 27 C 4.400387 4.501916 5.182646 11.510871 4.789638 28 C 5.486606 5.080462 6.532144 12.823989 5.637987 29 C 6.179182 5.532206 7.208577 13.916885 6.309575 30 C 5.919125 5.431481 6.690827 13.791374 6.212101 31 C 4.911347 4.876141 5.366192 12.572855 5.437268 32 H 2.101011 2.151116 6.367354 9.677919 1.081925 33 H 3.232455 2.149209 6.169134 12.297777 3.147015 34 H 3.259036 5.052409 1.909167 8.164061 4.405581 35 H 5.086672 6.132218 3.322115 10.948006 6.144753 36 H 6.905423 8.931119 3.350740 7.717312 8.204692 37 H 6.918003 9.122044 4.073492 5.635883 8.121033 38 H 8.106604 10.337668 5.835988 3.492965 9.147527 39 H 6.643705 8.709188 4.891973 3.494596 7.511392 40 H 5.140506 7.238544 2.525344 5.647574 6.237539 41 H 4.191270 4.574256 4.924601 10.701391 4.596529 42 H 7.127218 6.259266 8.281617 14.917961 7.135533 43 H 6.715944 6.098106 7.452817 14.705652 6.979600 44 H 3.262333 3.955779 4.086571 10.979610 4.118017 45 H 2.523953 4.187081 2.766766 9.224336 3.751691 46 H 5.647108 6.983156 2.990327 9.638422 6.682050 47 H 6.642247 7.932050 3.470386 10.546051 7.752098 48 H 6.087271 6.954636 4.179376 11.327148 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900470 3.918925 2.564087 1.534452 0.000000 16 C 5.454138 2.969517 2.522640 1.504326 2.481265 17 C 7.214216 4.789515 4.817900 3.915590 4.672662 18 C 6.679912 4.387727 4.270431 3.670836 4.346815 19 C 10.391934 8.972301 8.928732 8.920190 9.263469 20 C 7.398479 5.368951 5.283191 4.933639 5.478398 21 C 8.385237 6.411790 6.528674 6.146393 6.769187 22 C 9.267066 7.491982 7.595338 7.344705 7.885268 23 C 9.273082 7.683516 7.629578 7.543539 7.934336 24 C 8.390486 6.839756 6.598448 6.599148 6.872930 25 C 7.412218 5.641184 5.343163 5.237150 5.562517 26 C 3.318751 2.518393 1.525001 2.537999 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729558 3.809677 4.770186 4.655597 29 C 4.715143 5.089838 4.354474 5.125940 5.093827 30 C 4.373483 4.400056 3.851707 4.424454 4.634587 31 C 3.677640 3.114001 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220393 6.637049 7.642811 33 H 1.081057 2.859019 3.599928 4.874423 5.924535 34 H 4.410038 2.664943 1.923682 2.471600 3.067168 35 H 4.907343 2.736547 2.168930 1.093389 2.154307 36 H 8.131558 5.747470 5.877197 4.951753 5.671779 37 H 8.624425 6.564684 6.820881 6.312932 7.046941 38 H 10.102327 8.352763 8.556908 8.275473 8.863715 39 H 8.643048 7.296975 6.939642 7.074880 7.214811 40 H 6.866492 5.155009 4.627430 4.613632 4.791170 41 H 4.043568 3.828277 2.726058 3.862698 3.817682 42 H 5.547871 6.138120 5.438361 6.176545 6.057202 43 H 5.015767 5.080937 4.701112 5.099687 5.347010 44 H 2.718229 1.091119 2.189606 2.811995 4.224002 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089401 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740419 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028626 2.502869 3.717749 1.403200 22 C 5.979279 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486884 3.718497 1.402609 26 C 3.865302 6.247970 5.756491 10.291534 6.763582 27 C 4.872210 7.236516 6.551006 10.521235 7.366524 28 C 6.127007 8.529814 7.904013 11.855475 8.746311 29 C 6.579275 8.992526 8.553769 12.908696 9.547263 30 C 5.875334 8.224130 7.968029 12.731901 9.097778 31 C 4.534172 6.862467 6.616148 11.492465 7.770221 32 H 6.775217 7.952555 7.069768 8.922594 7.168508 33 H 5.731831 7.624302 7.225369 11.305270 8.091920 34 H 2.424963 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702956 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829049 2.741554 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408586 40 H 3.784229 4.035143 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270168 9.754736 6.898845 42 H 7.643389 10.059170 9.630045 13.925766 10.617330 43 H 6.521596 8.786902 8.671808 13.628013 9.876388 44 H 3.380710 5.140480 5.009552 9.886037 6.131318 45 H 2.556095 3.926741 3.539923 8.133375 4.485723 46 H 2.767021 4.796521 4.187920 8.574006 5.084245 47 H 2.690502 4.482198 4.395347 9.435555 5.581935 48 H 3.436352 5.706919 5.403328 10.241735 6.526339 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077972 9.032043 7.923390 6.713097 27 C 8.699041 9.606436 9.360529 8.138313 7.054116 28 C 10.082301 10.989705 10.719052 9.474686 8.415073 29 C 10.847264 11.854344 11.709785 10.519752 9.378716 30 C 10.332477 11.439679 11.458107 10.362626 9.132405 31 C 8.979023 10.110194 10.190368 9.147523 7.885502 32 H 7.943627 8.395261 8.128069 7.365117 6.854933 33 H 9.105230 10.071976 10.136112 9.237153 8.178847 34 H 5.104343 5.999791 5.847220 4.730702 3.536785 35 H 6.804391 8.074368 8.403292 7.546326 6.171303 36 H 2.932221 4.252799 5.275671 5.288828 4.291812 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248785 9.041555 8.664542 7.390561 6.407683 42 H 11.924359 12.920350 12.746741 11.536014 10.416954 43 H 11.065013 12.224412 12.325616 11.275714 10.012782 44 H 7.095795 8.254536 8.567905 7.791605 6.555219 45 H 5.426042 6.526877 6.826058 6.107609 4.917599 46 H 6.441026 7.428546 7.307735 6.150723 4.920186 47 H 6.779449 7.936118 8.091522 7.126707 5.814419 48 H 7.832109 8.935126 8.935177 7.822335 6.540119 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629890 5.619049 6.440054 7.202225 7.211417 33 H 3.172093 3.703064 4.116898 4.106675 3.623234 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059572 4.106497 36 H 7.302218 8.312807 9.601027 10.033281 9.220301 37 H 8.340924 9.144495 10.515086 11.166594 10.527326 38 H 10.056272 10.630389 12.016009 12.851369 12.390594 39 H 8.145720 8.175655 9.457375 10.594649 10.579499 40 H 5.894212 6.118598 7.456584 8.468939 8.314560 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744966 3.995996 4.936603 4.994403 4.058951 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324188 3.653532 4.732295 5.436894 5.220207 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666446 3.192165 3.926550 4.232582 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474608 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036655 4.986987 0.000000 35 H 2.835090 7.123749 4.777167 3.475618 0.000000 36 H 7.860572 8.756939 8.545818 5.217594 5.207686 37 H 9.150194 8.398897 9.278528 5.632667 6.818054 38 H 11.044899 9.150089 10.910369 7.023262 8.942720 39 H 9.442000 7.419374 9.515400 5.019772 8.084184 40 H 7.127357 6.491147 7.595188 2.753114 5.630438 41 H 3.369629 5.282290 4.264285 3.172369 4.523660 42 H 3.390745 7.983853 4.873776 6.933489 6.066397 43 H 2.136478 7.999722 4.121409 6.557029 4.578820 44 H 2.812319 5.156041 2.675533 3.644546 2.557506 45 H 4.109066 4.601949 3.786089 2.558158 3.022577 46 H 4.247110 7.425424 6.268201 2.646998 3.063004 47 H 4.426437 8.600799 6.839904 3.875613 2.512434 48 H 3.062675 7.887862 5.748539 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312345 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302770 4.960081 4.306718 0.000000 40 H 4.763964 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804970 10.087232 7.326284 5.427402 42 H 11.096038 12.249656 13.922748 11.569324 9.486844 43 H 9.734047 11.176878 13.144223 11.544623 9.236368 44 H 6.031443 7.107661 9.061861 8.306706 6.113756 45 H 4.832171 5.528371 7.345174 6.678935 4.606668 46 H 5.807449 6.876701 8.453535 6.377377 4.041526 47 H 5.372305 6.965118 8.864937 7.545338 5.158002 48 H 6.703055 8.112083 9.924217 8.087372 5.702728 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994782 4.537602 0.000000 45 H 4.566658 7.201652 6.089242 1.771889 0.000000 46 H 3.494570 6.391087 6.054793 4.766831 4.410027 47 H 4.896182 6.870493 5.981923 4.905973 4.824391 48 H 3.557189 5.128729 4.539438 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844007447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000017 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1396 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3052 2484. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000052 0.000000595 0.000000316 2 9 0.000000330 0.000001048 0.000000628 3 9 -0.000000339 0.000000407 -0.000000080 4 8 -0.000000075 -0.000000051 -0.000000103 5 7 0.000000532 -0.000000269 0.000000468 6 7 0.000000643 -0.000000469 0.000000223 7 7 0.000001142 -0.000000502 0.000000573 8 7 -0.000000118 0.000000048 -0.000000207 9 7 -0.000000434 -0.000001990 -0.000001103 10 6 0.000000850 -0.000000602 0.000000168 11 6 0.000000841 -0.000000107 0.000000529 12 6 0.000000487 0.000000206 0.000000346 13 6 -0.000000013 0.000000308 0.000000175 14 6 -0.000000161 0.000000589 0.000000137 15 6 -0.000000594 0.000000816 -0.000000054 16 6 -0.000000174 0.000000411 0.000000093 17 6 -0.000000131 0.000000221 0.000000033 18 6 -0.000000182 -0.000000077 -0.000000093 19 6 -0.000000422 -0.000001632 -0.000000974 20 6 -0.000000183 -0.000000505 -0.000000367 21 6 -0.000000097 -0.000000687 -0.000000281 22 6 -0.000000124 -0.000001082 -0.000000521 23 6 -0.000000262 -0.000001312 -0.000000701 24 6 -0.000000422 -0.000001101 -0.000000687 25 6 -0.000000377 -0.000000692 -0.000000581 26 6 -0.000000003 0.000000538 0.000000205 27 6 -0.000000155 0.000000364 0.000000047 28 6 -0.000000238 0.000000612 0.000000078 29 6 -0.000000040 0.000000913 0.000000346 30 6 0.000000113 0.000001075 0.000000555 31 6 0.000000106 0.000000909 0.000000423 32 1 0.000000881 -0.000001055 0.000000180 33 1 0.000000807 0.000000244 0.000000607 34 1 -0.000000152 -0.000000125 -0.000000138 35 1 -0.000000006 0.000000883 0.000000346 36 1 -0.000000018 0.000000188 0.000000049 37 1 0.000000079 -0.000000538 -0.000000156 38 1 -0.000000047 -0.000001199 -0.000000510 39 1 -0.000000581 -0.000001255 -0.000000917 40 1 -0.000000467 -0.000000578 -0.000000559 41 1 -0.000000278 0.000000099 -0.000000130 42 1 -0.000000087 0.000001074 0.000000380 43 1 0.000000227 0.000001361 0.000000701 44 1 0.000000589 0.000000439 0.000000596 45 1 0.000000477 0.000000031 0.000000321 46 1 -0.000000690 0.000000520 -0.000000256 47 1 -0.000000690 0.000000977 -0.000000080 48 1 -0.000000596 0.000000953 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001990 RMS 0.000000584 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 0.000000031 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 78 DE= 3.73D-11 DEPred=-9.35D-12 R=-3.99D+00 Trust test=-3.99D+00 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00195 0.00255 0.00307 0.00397 0.00487 Eigenvalues --- 0.00797 0.00943 0.01227 0.01430 0.01627 Eigenvalues --- 0.01798 0.01921 0.02042 0.02068 0.02079 Eigenvalues --- 0.02129 0.02140 0.02162 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02244 0.02254 0.02268 0.02300 0.02401 Eigenvalues --- 0.02481 0.02489 0.03099 0.04623 0.04639 Eigenvalues --- 0.04880 0.05102 0.05463 0.05542 0.05580 Eigenvalues --- 0.05764 0.06019 0.06490 0.06712 0.07140 Eigenvalues --- 0.07409 0.08531 0.08578 0.09860 0.12606 Eigenvalues --- 0.15051 0.15519 0.15819 0.15887 0.15953 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16020 0.16120 0.16193 0.16895 0.18495 Eigenvalues --- 0.18936 0.19282 0.20741 0.21994 0.22085 Eigenvalues --- 0.22247 0.22914 0.22975 0.23360 0.23794 Eigenvalues --- 0.23980 0.24570 0.24758 0.24825 0.24972 Eigenvalues --- 0.25073 0.25117 0.25820 0.26151 0.26570 Eigenvalues --- 0.27345 0.29168 0.29430 0.29468 0.31090 Eigenvalues --- 0.32421 0.33498 0.34425 0.34482 0.34522 Eigenvalues --- 0.34585 0.34688 0.34815 0.35274 0.35350 Eigenvalues --- 0.35415 0.35442 0.35475 0.35491 0.35592 Eigenvalues --- 0.35697 0.35965 0.36079 0.36381 0.36949 Eigenvalues --- 0.39651 0.40455 0.41007 0.41847 0.42343 Eigenvalues --- 0.42865 0.44112 0.45358 0.45696 0.46522 Eigenvalues --- 0.46709 0.46822 0.47483 0.47565 0.47760 Eigenvalues --- 0.47984 0.48360 0.49140 0.50880 0.51448 Eigenvalues --- 0.52263 0.53768 0.54143 0.56096 0.59215 Eigenvalues --- 0.63729 0.67559 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.84093936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94805529D-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 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 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2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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=-8.149187D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979009 6.698545 2 9 0 -1.994853 10.816561 2.790160 3 9 0 2.389848 9.347508 -0.042771 4 8 0 1.083859 8.428608 4.478996 5 7 0 1.111223 11.213432 5.091374 6 7 0 2.123738 10.940272 5.942252 7 7 0 2.684231 12.647490 4.567204 8 7 0 -0.489079 7.380168 6.492153 9 7 0 3.766022 4.200587 11.973165 10 6 0 3.039607 11.825010 5.587940 11 6 0 1.462987 12.228897 4.281317 12 6 0 -0.109881 10.438926 5.113592 13 6 0 -0.053388 9.196322 4.181821 14 6 0 -1.352375 8.343995 4.379156 15 6 0 -1.368982 7.118757 3.455545 16 6 0 -1.474971 7.895324 5.809772 17 6 0 -2.183591 7.277623 8.053904 18 6 0 -0.863879 7.030632 7.772014 19 6 0 2.981161 4.682673 11.262831 20 6 0 0.123824 6.434242 8.682001 21 6 0 -0.110440 6.363673 10.063706 22 6 0 0.820122 5.787958 10.913042 23 6 0 2.016452 5.274530 10.390344 24 6 0 2.266086 5.346444 9.012746 25 6 0 1.325733 5.921561 8.172211 26 6 0 0.070942 9.646302 2.730033 27 6 0 1.187489 9.285898 1.973623 28 6 0 1.301708 9.710965 0.658684 29 6 0 0.337323 10.494430 0.043742 30 6 0 -0.781230 10.861123 0.785598 31 6 0 -0.893298 10.436211 2.099748 32 1 0 3.996165 11.881734 6.090276 33 1 0 0.807171 12.628760 3.520595 34 1 0 0.900366 7.982364 5.329519 35 1 0 -2.211016 8.978554 4.143421 36 1 0 -2.733789 7.069897 8.960446 37 1 0 -1.020543 6.777218 10.485570 38 1 0 0.630986 5.740816 11.980028 39 1 0 3.191155 4.949474 8.608510 40 1 0 1.514323 5.970446 7.105668 41 1 0 1.960581 8.673581 2.420553 42 1 0 0.460203 10.807769 -0.986857 43 1 0 -1.568152 11.472149 0.357352 44 1 0 -0.941383 11.088191 4.835024 45 1 0 -0.252765 10.114984 6.145850 46 1 0 -0.488808 6.497083 3.635189 47 1 0 -2.263941 6.518205 3.637247 48 1 0 -1.370873 7.426658 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926377 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795452 0.000000 5 N 5.446429 3.885975 5.610348 2.851491 0.000000 6 N 5.936386 5.187849 6.199050 3.087219 1.350480 7 N 7.632561 5.329542 5.677008 4.513084 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383727 9 N 9.349360 12.699857 13.144101 9.012920 10.177770 10 C 7.217038 5.847250 6.185880 4.073113 2.083092 11 C 6.596621 4.021803 5.278183 3.824266 1.345771 12 C 4.088695 3.015636 5.833345 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879175 2.439746 3.848407 15 C 3.715606 3.808964 5.597709 2.963037 5.059023 16 C 1.737351 4.233433 7.162257 2.933081 4.267826 17 C 1.714705 6.345605 9.526642 4.978048 5.926464 18 C 2.543279 6.358555 8.776419 4.073327 5.346277 19 C 8.189046 11.583240 12.244468 7.978233 9.177928 20 C 3.982950 7.642466 9.473311 4.750201 6.058730 21 C 4.699424 8.734053 10.830309 6.072833 7.052426 22 C 6.073968 9.959525 11.626017 6.959852 7.963185 23 C 6.764815 10.225823 11.206180 6.764760 8.010561 24 C 6.297196 9.316564 9.900820 5.608234 7.150694 25 C 4.981853 7.997111 8.964117 4.470305 6.127109 26 C 5.267685 2.375001 3.626988 2.359587 3.018942 27 C 6.424919 3.624495 2.348469 2.650015 3.666276 28 C 7.595266 4.078340 1.344689 4.035676 4.684275 29 C 7.843592 3.617407 2.352822 4.949386 5.156983 30 C 6.931107 2.343744 3.610120 4.799675 4.716483 31 C 5.610749 1.354533 4.068748 3.687877 3.684020 32 H 8.004065 6.922258 6.827652 4.796022 3.125272 33 H 6.778795 3.415983 5.095985 4.316986 2.136106 34 H 4.101051 4.781559 5.739658 0.977851 3.246686 35 H 2.845503 2.292664 6.231234 3.357268 4.114677 36 H 2.448742 7.256441 10.606464 6.041848 6.850016 37 H 4.423624 8.745565 11.361476 6.575297 7.302176 38 H 6.770360 10.821824 12.674759 7.980902 8.810999 39 H 7.122470 9.755541 9.738042 5.796375 7.478872 40 H 4.926282 7.377177 7.954324 3.623157 5.631054 41 H 6.561191 4.513804 2.589675 2.250742 3.782266 42 H 8.877063 4.504802 2.597535 5.993738 6.126441 43 H 7.373272 2.555470 4.509985 5.769250 5.445819 44 H 4.151684 2.316258 6.157919 3.361806 2.072340 45 H 3.496628 3.845482 6.772847 2.721917 2.044253 46 H 4.208789 4.651895 5.471652 2.629844 5.188884 47 H 3.463752 4.389285 6.573069 3.945371 5.962497 48 H 4.611293 3.468070 4.882076 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443602 0.000000 9 N 9.191973 11.285774 7.632635 0.000000 10 C 1.321785 1.358185 5.746812 9.971490 0.000000 11 C 2.203600 1.322266 5.675256 11.354394 2.087132 12 C 2.434560 3.603242 3.376422 10.049540 3.473545 13 C 3.298539 4.421949 2.970838 10.012508 4.295788 14 C 4.611646 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172310 10.365029 6.792023 16 C 4.715926 6.436304 1.304995 8.894184 5.989412 17 C 6.035491 8.042899 2.306719 7.760583 7.351293 18 C 5.249682 7.376244 1.378657 6.862566 6.556938 19 C 8.258406 10.409509 6.486788 1.163181 9.122542 20 C 5.640052 7.879827 2.462897 5.393198 6.865521 21 C 6.551579 8.803867 3.732643 4.832384 7.731848 22 C 7.276984 9.528784 4.877848 3.510261 8.350378 23 C 7.204003 9.418886 5.089921 2.592233 8.186496 24 C 6.382720 8.558210 4.252101 3.510965 7.368816 25 C 5.549503 7.751110 2.871179 4.833634 6.668323 26 C 4.025752 4.383104 4.427475 11.346582 4.661263 27 C 4.400402 4.501911 5.182644 11.510867 4.789647 28 C 5.486622 5.080461 6.532143 12.823985 5.638000 29 C 6.179197 5.532210 7.208577 13.916881 6.309589 30 C 5.919137 5.431489 6.690827 13.791371 6.212114 31 C 4.911356 4.876147 5.366192 12.572853 5.437277 32 H 2.101011 2.151116 6.367340 9.677880 1.081925 33 H 3.232455 2.149209 6.169128 12.297758 3.147015 34 H 3.259033 5.052394 1.909166 8.164059 4.405571 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905422 8.931128 3.350740 7.717316 8.204693 37 H 6.918039 9.122088 4.073498 5.635882 8.121072 38 H 8.106626 10.337694 5.835991 3.492965 9.147550 39 H 6.643641 8.709108 4.891969 3.494597 7.511312 40 H 5.140437 7.238466 2.525338 5.647573 6.237460 41 H 4.191285 4.574246 4.924599 10.701387 4.596535 42 H 7.127233 6.259271 8.281616 14.917958 7.135549 43 H 6.715955 6.098118 7.452817 14.705650 6.979613 44 H 3.262331 3.955783 4.086574 10.979609 4.118018 45 H 2.523949 4.187082 2.766766 9.224335 3.751689 46 H 5.647111 6.983146 2.990331 9.638430 6.682047 47 H 6.642247 7.932046 3.470389 10.546058 7.752097 48 H 6.087277 6.954633 4.179379 11.327155 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214226 4.789525 4.817904 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391914 8.972298 8.928730 8.920190 9.263474 20 C 7.398473 5.368953 5.283191 4.933639 5.478400 21 C 8.385258 6.411811 6.528685 6.146397 6.769185 22 C 9.267078 7.491998 7.595347 7.344708 7.885268 23 C 9.273066 7.683515 7.629577 7.543540 7.934341 24 C 8.390444 6.839737 6.598436 6.599147 6.872940 25 C 7.412178 5.641164 5.343150 5.237148 5.562527 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750013 3.587764 2.534549 3.622799 3.664442 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715140 5.089838 4.354474 5.125940 5.093825 30 C 4.373485 4.400055 3.851707 4.424454 4.634585 31 C 3.677642 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642811 33 H 1.081057 2.859020 3.599919 4.874420 5.924526 34 H 4.410024 2.664943 1.923682 2.471601 3.067171 35 H 4.907346 2.736546 2.168929 1.093389 2.154307 36 H 8.131571 5.747480 5.877200 4.951752 5.671774 37 H 8.624470 6.564721 6.820902 6.312939 7.046936 38 H 10.102355 8.352788 8.556923 8.275477 8.863713 39 H 8.642983 7.296943 6.939622 7.074877 7.214824 40 H 6.866426 5.154970 4.627405 4.613627 4.791185 41 H 4.043552 3.828278 2.726058 3.862697 3.817679 42 H 5.547868 6.138120 5.438361 6.176545 6.057199 43 H 5.015772 5.080937 4.701113 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732536 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291532 6.763583 27 C 4.872210 7.236516 6.551006 10.521232 7.366523 28 C 6.127006 8.529815 7.904013 11.855472 8.746310 29 C 6.579276 8.992528 8.553770 12.908693 9.547263 30 C 5.875335 8.224133 7.968030 12.731899 9.097779 31 C 4.534173 6.862471 6.616150 11.492464 7.770222 32 H 6.775210 7.952550 7.069756 8.922557 7.168489 33 H 5.731834 7.624318 7.225373 11.305254 8.091918 34 H 2.424963 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741548 2.729862 4.583108 2.163347 38 H 6.866514 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270167 9.754733 6.898844 42 H 7.643389 10.059172 9.630046 13.925763 10.617330 43 H 6.521598 8.786906 8.671810 13.628012 9.876389 44 H 3.380717 5.140495 5.009561 9.886036 6.131324 45 H 2.556096 3.926751 3.539929 8.133374 4.485727 46 H 2.767020 4.796517 4.187920 8.574013 5.084248 47 H 2.690501 4.482190 4.395345 9.435561 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032041 7.923379 6.713084 27 C 8.699050 9.606443 9.360526 8.138300 7.054103 28 C 10.082310 10.989712 10.719050 9.474673 8.415061 29 C 10.847273 11.854352 11.709783 10.519740 9.378705 30 C 10.332488 11.439688 11.458106 10.362615 9.132394 31 C 8.979034 10.110203 10.190367 9.147512 7.885491 32 H 7.943635 8.395262 8.128037 7.365054 6.854876 33 H 9.105253 10.071992 10.136100 9.237115 8.178812 34 H 5.104353 5.999798 5.847218 4.730690 3.536770 35 H 6.804395 8.074370 8.403292 7.546323 6.171300 36 H 2.932217 4.252797 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248793 9.041561 8.664539 7.390547 6.407668 42 H 11.924369 12.920357 12.746739 11.536002 10.416943 43 H 11.065024 12.224421 12.325615 11.275704 10.012773 44 H 7.095819 8.254554 8.567906 7.791590 6.555204 45 H 5.426065 6.526895 6.826058 6.107592 4.917580 46 H 6.441024 7.428546 7.307742 6.150735 4.920199 47 H 6.779442 7.936113 8.091527 7.126722 5.814434 48 H 7.832109 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629899 5.619062 6.440072 7.202244 7.211433 33 H 3.172078 3.703039 4.116872 4.106657 3.623226 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312808 9.601027 10.033283 9.220305 37 H 8.340944 9.144514 10.515104 11.166613 10.527346 38 H 10.056286 10.630402 12.016022 12.851382 12.390608 39 H 8.145700 8.175633 9.457354 10.594629 10.579480 40 H 5.894188 6.118572 7.456560 8.468917 8.314540 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437674 46 H 3.324185 3.653527 4.732290 5.436890 5.220204 47 H 4.007457 4.726535 5.637323 5.957367 5.402895 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474620 0.000000 33 H 3.117318 4.163051 0.000000 34 H 4.435089 5.036646 4.986972 0.000000 35 H 2.835092 7.123748 4.777171 3.475618 0.000000 36 H 7.860576 8.756936 8.545837 5.217596 5.207685 37 H 9.150215 8.398932 9.278576 5.632684 6.818061 38 H 11.044913 9.150108 10.910400 7.023274 8.942725 39 H 9.441982 7.419283 9.515340 5.019753 8.084179 40 H 7.127336 6.491062 7.595127 2.753082 5.630432 41 H 3.369629 5.282302 4.264257 3.172368 4.523660 42 H 3.390745 7.983874 4.873758 6.933488 6.066399 43 H 2.136478 7.999737 4.121408 6.557029 4.578822 44 H 2.812317 5.156041 2.675541 3.644547 2.557508 45 H 4.109065 4.601945 3.786093 2.558159 3.022572 46 H 4.247107 7.425422 6.268186 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887866 5.748527 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312331 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302778 4.960081 4.306718 0.000000 40 H 4.763973 4.301182 4.959073 2.472385 0.000000 41 H 8.208478 8.804987 10.087244 7.326261 5.427374 42 H 11.096040 12.249675 13.922761 11.569304 9.486823 43 H 9.734051 11.176898 13.144238 11.544605 9.236349 44 H 6.031459 7.107702 9.061890 8.306679 6.113724 45 H 4.832182 5.528412 7.345202 6.678905 4.606631 46 H 5.807445 6.876695 8.453533 6.377394 4.041547 47 H 5.372296 6.965103 8.864927 7.545360 5.158029 48 H 6.703050 8.112080 9.924216 8.087384 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994780 4.537599 0.000000 45 H 4.566660 7.201652 6.089240 1.771889 0.000000 46 H 3.494566 6.391083 6.054790 4.766833 4.410028 47 H 4.896180 6.870492 5.981922 4.905976 4.824390 48 H 3.557188 5.128727 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846079242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2470 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3117 1483. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000038 0.000000636 0.000000227 2 9 0.000000293 0.000001048 0.000000634 3 9 -0.000000371 0.000000432 -0.000000077 4 8 -0.000000123 -0.000000011 -0.000000189 5 7 0.000000664 0.000000001 0.000000251 6 7 0.000000790 -0.000000638 0.000000345 7 7 0.000000773 -0.000000473 0.000000386 8 7 -0.000000236 0.000000043 -0.000000113 9 7 -0.000000398 -0.000002014 -0.000001071 10 6 0.000000836 -0.000000758 0.000000316 11 6 0.000000865 0.000000004 0.000000530 12 6 0.000000424 0.000000075 0.000000363 13 6 0.000000091 0.000000391 0.000000135 14 6 -0.000000157 0.000000579 0.000000170 15 6 -0.000000551 0.000000761 -0.000000055 16 6 -0.000000096 0.000000409 0.000000037 17 6 -0.000000026 0.000000231 0.000000001 18 6 -0.000000134 -0.000000150 -0.000000025 19 6 -0.000000546 -0.000001570 -0.000001083 20 6 -0.000000197 -0.000000486 -0.000000320 21 6 -0.000000059 -0.000000671 -0.000000347 22 6 0.000000034 -0.000001111 -0.000000585 23 6 -0.000000307 -0.000001290 -0.000000666 24 6 -0.000000499 -0.000001110 -0.000000645 25 6 -0.000000336 -0.000000761 -0.000000512 26 6 0.000000027 0.000000526 0.000000233 27 6 -0.000000153 0.000000385 0.000000021 28 6 -0.000000202 0.000000554 0.000000155 29 6 -0.000000047 0.000000938 0.000000321 30 6 0.000000124 0.000001089 0.000000481 31 6 0.000000125 0.000000899 0.000000482 32 1 0.000000939 -0.000001039 0.000000203 33 1 0.000000873 0.000000188 0.000000703 34 1 -0.000000179 -0.000000145 -0.000000067 35 1 -0.000000027 0.000000890 0.000000336 36 1 0.000000016 0.000000172 0.000000093 37 1 0.000000067 -0.000000480 -0.000000159 38 1 -0.000000033 -0.000001170 -0.000000528 39 1 -0.000000619 -0.000001280 -0.000000911 40 1 -0.000000503 -0.000000598 -0.000000581 41 1 -0.000000283 0.000000118 -0.000000149 42 1 -0.000000086 0.000001070 0.000000383 43 1 0.000000213 0.000001361 0.000000705 44 1 0.000000593 0.000000436 0.000000541 45 1 0.000000476 0.000000047 0.000000375 46 1 -0.000000715 0.000000530 -0.000000267 47 1 -0.000000709 0.000000971 -0.000000075 48 1 -0.000000597 0.000000966 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002014 RMS 0.000000586 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 0.000000043 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 DE= -1.32D-11 DEPred=-8.15D-12 R= 1.62D+00 Trust test= 1.62D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00193 0.00268 0.00301 0.00394 0.00455 Eigenvalues --- 0.00803 0.00948 0.01248 0.01425 0.01629 Eigenvalues --- 0.01797 0.01921 0.02043 0.02068 0.02080 Eigenvalues --- 0.02128 0.02142 0.02162 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02245 0.02254 0.02268 0.02300 0.02404 Eigenvalues --- 0.02480 0.02489 0.03105 0.04629 0.04639 Eigenvalues --- 0.04916 0.05103 0.05456 0.05541 0.05583 Eigenvalues --- 0.05730 0.06036 0.06522 0.06710 0.07137 Eigenvalues --- 0.07408 0.08534 0.08577 0.09878 0.12604 Eigenvalues --- 0.15055 0.15527 0.15824 0.15884 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16020 0.16122 0.16189 0.16888 0.18538 Eigenvalues --- 0.18963 0.19276 0.20776 0.22001 0.22113 Eigenvalues --- 0.22318 0.22954 0.22987 0.23348 0.23789 Eigenvalues --- 0.23980 0.24580 0.24765 0.24824 0.24972 Eigenvalues --- 0.25074 0.25117 0.25816 0.26157 0.26568 Eigenvalues --- 0.27350 0.29170 0.29418 0.29467 0.31084 Eigenvalues --- 0.32438 0.33491 0.34439 0.34488 0.34524 Eigenvalues --- 0.34603 0.34688 0.34816 0.35282 0.35353 Eigenvalues --- 0.35415 0.35442 0.35474 0.35491 0.35597 Eigenvalues --- 0.35699 0.35965 0.36072 0.36384 0.36953 Eigenvalues --- 0.39659 0.40470 0.40960 0.41830 0.42351 Eigenvalues --- 0.42886 0.44141 0.45359 0.45834 0.46542 Eigenvalues --- 0.46735 0.46825 0.47492 0.47557 0.47776 Eigenvalues --- 0.47984 0.48343 0.49161 0.50890 0.51491 Eigenvalues --- 0.52333 0.53786 0.54147 0.56083 0.59227 Eigenvalues --- 0.63714 0.67593 1.26093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.58742922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93385682D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 -0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 -0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 -0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00001 0.00001 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D11 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0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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=-1.589656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965422 7.979018 6.698545 2 9 0 -1.994853 10.816551 2.790158 3 9 0 2.389862 9.347523 -0.042764 4 8 0 1.083865 8.428609 4.478998 5 7 0 1.111212 11.213439 5.091373 6 7 0 2.123739 10.940279 5.942236 7 7 0 2.684196 12.647525 4.567209 8 7 0 -0.489076 7.380158 6.492149 9 7 0 3.766010 4.200562 11.973163 10 6 0 3.039594 11.825034 5.587928 11 6 0 1.462955 12.228922 4.281328 12 6 0 -0.109885 10.438921 5.113594 13 6 0 -0.053384 9.196319 4.181821 14 6 0 -1.352368 8.343987 4.379152 15 6 0 -1.368967 7.118747 3.455543 16 6 0 -1.474966 7.895318 5.809769 17 6 0 -2.183585 7.277634 8.053906 18 6 0 -0.863875 7.030633 7.772014 19 6 0 2.981151 4.682653 11.262830 20 6 0 0.123825 6.434239 8.682000 21 6 0 -0.110417 6.363718 10.063712 22 6 0 0.820142 5.787997 10.913047 23 6 0 2.016446 5.274516 10.390343 24 6 0 2.266059 5.346383 9.012739 25 6 0 1.325709 5.921506 8.172204 26 6 0 0.070948 9.646302 2.730034 27 6 0 1.187498 9.285904 1.973626 28 6 0 1.301719 9.710973 0.658688 29 6 0 0.337331 10.494435 0.043745 30 6 0 -0.781226 10.861121 0.785599 31 6 0 -0.893294 10.436207 2.099748 32 1 0 3.996156 11.881762 6.090255 33 1 0 0.807125 12.628788 3.520619 34 1 0 0.900371 7.982361 5.329519 35 1 0 -2.211011 8.978542 4.143414 36 1 0 -2.733781 7.069914 8.960451 37 1 0 -1.020499 6.777306 10.485579 38 1 0 0.631024 5.740893 11.980038 39 1 0 3.191108 4.949372 8.608498 40 1 0 1.514281 5.970356 7.105655 41 1 0 1.960592 8.673591 2.420558 42 1 0 0.460212 10.807775 -0.986853 43 1 0 -1.568150 11.472144 0.357352 44 1 0 -0.941393 11.088179 4.835029 45 1 0 -0.252763 10.114977 6.145852 46 1 0 -0.488792 6.497077 3.635192 47 1 0 -2.263925 6.518193 3.637242 48 1 0 -1.370855 7.426647 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926366 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639531 4.246522 4.795453 0.000000 5 N 5.446415 3.885968 5.610343 2.851496 0.000000 6 N 5.936382 5.187842 6.199026 3.087214 1.350480 7 N 7.632545 5.329529 5.677015 4.513103 2.192174 8 N 2.556075 5.270759 7.407018 2.761552 4.383736 9 N 9.349358 12.699859 13.144105 9.012924 10.177791 10 C 7.217030 5.847239 6.185863 4.073120 2.083091 11 C 6.596601 4.021792 5.278199 3.824286 1.345771 12 C 4.088678 3.015636 5.833345 2.422624 1.446184 13 C 4.036792 2.886378 4.882565 1.403933 2.500469 14 C 2.848637 3.008531 5.879177 2.439746 3.848407 15 C 3.715615 3.808966 5.597713 2.963035 5.059024 16 C 1.737351 4.233430 7.162258 2.933081 4.267826 17 C 1.714705 6.345597 9.526643 4.978046 5.926454 18 C 2.543279 6.358551 8.776420 4.073326 5.346277 19 C 8.189044 11.583241 12.244472 7.978236 9.177947 20 C 3.982949 7.642464 9.473313 4.750202 6.058737 21 C 4.699425 8.734037 10.830298 6.072818 7.052399 22 C 6.073969 9.959512 11.626007 6.959840 7.963167 23 C 6.764814 10.225824 11.206184 6.764762 8.010577 24 C 6.297194 9.316577 9.900838 5.608253 7.150743 25 C 4.981850 7.997125 8.964135 4.470327 6.127159 26 C 5.267681 2.375001 3.626988 2.359587 3.018938 27 C 6.424917 3.624495 2.348469 2.650015 3.666272 28 C 7.595264 4.078340 1.344689 4.035676 4.684270 29 C 7.843588 3.617407 2.352822 4.949386 5.156977 30 C 6.931102 2.343744 3.610120 4.799675 4.716475 31 C 5.610742 1.354533 4.068748 3.687877 3.684014 32 H 8.004062 6.922247 6.827626 4.796026 3.125272 33 H 6.778768 3.415971 5.096023 4.317010 2.136106 34 H 4.101049 4.781559 5.739658 0.977851 3.246696 35 H 2.845502 2.292663 6.231233 3.357268 4.114676 36 H 2.448743 7.256432 10.606465 6.041845 6.850003 37 H 4.423626 8.745534 11.361452 6.575269 7.302118 38 H 6.770362 10.821804 12.674742 7.980883 8.810962 39 H 7.122467 9.755565 9.738073 5.796407 7.478948 40 H 4.926277 7.377204 7.954358 3.623202 5.631138 41 H 6.561191 4.513805 2.589674 2.250743 3.782265 42 H 8.877060 4.504802 2.597535 5.993738 6.126434 43 H 7.373265 2.555470 4.509985 5.769250 5.445811 44 H 4.151659 2.316259 6.157922 3.361806 2.072339 45 H 3.496614 3.845486 6.772845 2.721915 2.044254 46 H 4.208798 4.651899 5.471660 2.629843 5.188887 47 H 3.463768 4.389286 6.573073 3.945369 5.962498 48 H 4.611301 3.468075 4.882078 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450131 6.443617 0.000000 9 N 9.192003 11.285817 7.632634 0.000000 10 C 1.321785 1.358185 5.746829 9.971534 0.000000 11 C 2.203600 1.322266 5.675267 11.354424 2.087132 12 C 2.434560 3.603242 3.376423 10.049546 3.473545 13 C 3.298534 4.421956 2.970839 10.012511 4.295788 14 C 4.611647 5.903359 2.477700 10.051605 5.733075 15 C 5.743408 6.944876 3.172305 10.365020 6.792025 16 C 4.715932 6.436308 1.304995 8.894183 5.989418 17 C 6.035492 8.042890 2.306719 7.760581 7.351292 18 C 5.249691 7.376250 1.378657 6.862564 6.556949 19 C 8.258435 10.409548 6.486787 1.163181 9.122583 20 C 5.640067 7.879843 2.462897 5.393197 6.865541 21 C 6.551559 8.803842 3.732639 4.832384 7.731829 22 C 7.276973 9.528771 4.877845 3.510261 8.350370 23 C 7.204029 9.418919 5.089920 2.592233 8.186532 24 C 6.382782 8.558285 4.252103 3.510964 7.368894 25 C 5.549566 7.751180 2.871183 4.833633 6.668397 26 C 4.025739 4.383106 4.427476 11.346585 4.661254 27 C 4.400383 4.501918 5.182646 11.510871 4.789636 28 C 5.486601 5.080464 6.532145 12.823989 5.637984 29 C 6.179177 5.532205 7.208577 13.916885 6.309571 30 C 5.919122 5.431479 6.690828 13.791374 6.212097 31 C 4.911344 4.876139 5.366192 12.572856 5.437265 32 H 2.101011 2.151116 6.367360 9.677934 1.081925 33 H 3.232455 2.149209 6.169136 12.297784 3.147015 34 H 3.259038 5.052415 1.909168 8.164061 4.405585 35 H 5.086672 6.132218 3.322115 10.948006 6.144753 36 H 6.905421 8.931114 3.350740 7.717311 8.204689 37 H 6.917987 9.122025 4.073490 5.635883 8.121016 38 H 8.106594 10.337656 5.835987 3.492965 9.147516 39 H 6.643733 8.709221 4.891974 3.494596 7.511426 40 H 5.140536 7.238577 2.525346 5.647573 6.237574 41 H 4.191266 4.574261 4.924602 10.701392 4.596528 42 H 7.127213 6.259264 8.281617 14.917962 7.135529 43 H 6.715940 6.098103 7.452817 14.705653 6.979595 44 H 3.262333 3.955778 4.086570 10.979612 4.118017 45 H 2.523955 4.187081 2.766767 9.224337 3.751691 46 H 5.647107 6.983160 2.990324 9.638417 6.682051 47 H 6.642247 7.932052 3.470385 10.546047 7.752099 48 H 6.087269 6.954638 4.179374 11.327144 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392029 1.554173 0.000000 14 C 4.798784 2.543996 1.566131 0.000000 15 C 5.900473 3.918925 2.564087 1.534452 0.000000 16 C 5.454139 2.969516 2.522640 1.504326 2.481265 17 C 7.214211 4.789510 4.817899 3.915590 4.672664 18 C 6.679912 4.387725 4.270430 3.670836 4.346815 19 C 10.391941 8.972303 8.928732 8.920189 9.263466 20 C 7.398482 5.368950 5.283190 4.933638 5.478397 21 C 8.385229 6.411782 6.528669 6.146391 6.769188 22 C 9.267060 7.491976 7.595335 7.344703 7.885268 23 C 9.273088 7.683518 7.629579 7.543539 7.934334 24 C 8.390504 6.839765 6.598453 6.599149 6.872926 25 C 7.412235 5.641193 5.343168 5.237151 5.562513 26 C 3.318753 2.518393 1.525001 2.538000 2.998041 27 C 3.750029 3.587763 2.534549 3.622800 3.664445 28 C 4.414700 4.729557 3.809677 4.770187 4.655598 29 C 4.715144 5.089838 4.354474 5.125941 5.093829 30 C 4.373482 4.400056 3.851707 4.424454 4.634588 31 C 3.677639 3.114001 2.564722 3.127909 3.615243 32 H 3.132067 4.460407 5.220393 6.637050 7.642811 33 H 1.081057 2.859019 3.599931 4.874423 5.924538 34 H 4.410043 2.664944 1.923682 2.471600 3.067166 35 H 4.907343 2.736547 2.168930 1.093389 2.154307 36 H 8.131552 5.747465 5.877195 4.951753 5.671781 37 H 8.624406 6.564668 6.820872 6.312929 7.046944 38 H 10.102315 8.352753 8.556902 8.275471 8.863716 39 H 8.643075 7.296990 6.939651 7.074882 7.214805 40 H 6.866520 5.155026 4.627442 4.613634 4.791162 41 H 4.043573 3.828277 2.726058 3.862698 3.817682 42 H 5.547872 6.138120 5.438361 6.176545 6.057203 43 H 5.015765 5.080937 4.701112 5.099686 5.347011 44 H 2.718228 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732538 4.178644 46 H 6.089405 4.226982 2.788242 2.170327 1.092454 47 H 6.849591 4.710798 3.515027 2.171380 1.092991 48 H 5.882599 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433070 0.000000 18 C 2.229690 1.371898 0.000000 19 C 7.740418 6.611022 5.699388 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028628 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424882 23 C 6.327734 5.206887 4.270345 1.429052 2.800965 24 C 5.545390 4.944534 3.764649 2.452509 2.425280 25 C 4.161828 3.764070 2.486884 3.718496 1.402609 26 C 3.865302 6.247969 5.756490 10.291535 6.763582 27 C 4.872210 7.236515 6.551006 10.521236 7.366524 28 C 6.127007 8.529814 7.904013 11.855476 8.746311 29 C 6.579275 8.992525 8.553769 12.908697 9.547263 30 C 5.875334 8.224128 7.968028 12.731901 9.097778 31 C 4.534171 6.862465 6.616147 11.492466 7.770220 32 H 6.775219 7.952555 7.069772 8.922608 7.168515 33 H 5.731831 7.624296 7.225368 11.305276 8.091921 34 H 2.424963 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702956 36 H 3.491805 1.080595 2.215958 6.607602 2.940668 37 H 4.829047 2.741556 2.729861 4.583109 2.163346 38 H 6.866511 5.069330 4.648185 2.675323 3.408084 39 H 6.187385 5.883510 4.634031 2.675948 3.408585 40 H 3.784230 4.035141 2.687722 4.592601 2.152537 41 H 4.888305 7.131445 6.270168 9.754737 6.898846 42 H 7.643389 10.059169 9.630045 13.925767 10.617330 43 H 6.521596 8.786901 8.671807 13.628014 9.876388 44 H 3.380707 5.140474 5.009548 9.886037 6.131316 45 H 2.556094 3.926736 3.539921 8.133376 4.485722 46 H 2.767020 4.796522 4.187919 8.574001 5.084243 47 H 2.690502 4.482201 4.395347 9.435551 5.581934 48 H 3.436352 5.706921 5.403328 10.241732 6.526337 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790547 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036857 9.077968 9.032043 7.923395 6.713102 27 C 8.699037 9.606433 9.360529 8.138318 7.054122 28 C 10.082297 10.989701 10.719053 9.474690 8.415078 29 C 10.847260 11.854341 11.709785 10.519757 9.378721 30 C 10.332473 11.439676 11.458108 10.362631 9.132409 31 C 8.979019 10.110191 10.190368 9.147527 7.885506 32 H 7.943621 8.395258 8.128082 7.365143 6.854958 33 H 9.105221 10.071970 10.136117 9.237169 8.178863 34 H 5.104339 5.999788 5.847220 4.730707 3.536791 35 H 6.804390 8.074367 8.403292 7.546327 6.171305 36 H 2.932223 4.252800 5.275670 5.288826 4.291810 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248781 9.041551 8.664543 7.390567 6.407689 42 H 11.924355 12.920346 12.746741 11.536018 10.416959 43 H 11.065009 12.224408 12.325616 11.275718 10.012787 44 H 7.095786 8.254529 8.567905 7.791613 6.555227 45 H 5.426033 6.526870 6.826058 6.107618 4.917608 46 H 6.441026 7.428545 7.307731 6.150716 4.920180 47 H 6.779453 7.936120 8.091519 7.126701 5.814412 48 H 7.832109 8.935125 8.935174 7.822330 6.540115 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629887 5.619045 6.440049 7.202219 7.211412 33 H 3.172097 3.703072 4.116905 4.106680 3.623236 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059572 4.106497 36 H 7.302217 8.312807 9.601026 10.033280 9.220300 37 H 8.340915 9.144488 10.515079 11.166586 10.527318 38 H 10.056266 10.630383 12.016003 12.851363 12.390588 39 H 8.145728 8.175664 9.457384 10.594657 10.579507 40 H 5.894222 6.118608 7.456593 8.468948 8.314569 41 H 2.147720 1.082751 2.148129 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994404 4.058952 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324190 3.653534 4.732297 5.436897 5.220209 47 H 4.007458 4.726538 5.637326 5.957370 5.402896 48 H 2.666446 3.192165 3.926551 4.232583 3.843514 31 32 33 34 35 31 C 0.000000 32 H 6.474605 0.000000 33 H 3.117324 4.163051 0.000000 34 H 4.435089 5.036659 4.986993 0.000000 35 H 2.835090 7.123750 4.777166 3.475618 0.000000 36 H 7.860570 8.756938 8.545810 5.217594 5.207686 37 H 9.150186 8.398879 9.278509 5.632660 6.818051 38 H 11.044893 9.150079 10.910357 7.023257 8.942719 39 H 9.442008 7.419413 9.515425 5.019781 8.084186 40 H 7.127366 6.491184 7.595213 2.753127 5.630440 41 H 3.369629 5.282287 4.264294 3.172369 4.523660 42 H 3.390745 7.983847 4.873781 6.933488 6.066397 43 H 2.136478 7.999716 4.121409 6.557029 4.578820 44 H 2.812320 5.156041 2.675531 3.644547 2.557505 45 H 4.109067 4.601949 3.786088 2.558158 3.022578 46 H 4.247111 7.425425 6.268206 2.646996 3.063004 47 H 4.426437 8.600800 6.839906 3.875611 2.512434 48 H 3.062677 7.887861 5.748543 3.742687 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312352 0.000000 38 H 4.712337 2.456642 0.000000 39 H 6.302767 4.960081 4.306718 0.000000 40 H 4.763960 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804963 10.087227 7.326294 5.427413 42 H 11.096038 12.249648 13.922742 11.569332 9.486853 43 H 9.734045 11.176869 13.144217 11.544630 9.236376 44 H 6.031436 7.107644 9.061850 8.306719 6.113770 45 H 4.832165 5.528354 7.345163 6.678948 4.606685 46 H 5.807452 6.876703 8.453536 6.377368 4.041516 47 H 5.372310 6.965126 8.864941 7.545328 5.157990 48 H 6.703058 8.112084 9.924217 8.087366 5.702722 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994784 4.537603 0.000000 45 H 4.566657 7.201652 6.089243 1.771889 0.000000 46 H 3.494572 6.391090 6.054795 4.766831 4.410026 47 H 4.896183 6.870494 5.981923 4.905971 4.824392 48 H 3.557188 5.128731 4.539440 4.414295 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722097 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843343448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3014 2546. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2421 1731. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000023 0.000000586 0.000000346 2 9 0.000000358 0.000001033 0.000000610 3 9 -0.000000311 0.000000397 -0.000000101 4 8 -0.000000069 -0.000000059 -0.000000143 5 7 0.000000622 -0.000000234 0.000000525 6 7 0.000000561 -0.000000436 0.000000185 7 7 0.000001195 -0.000000418 0.000000468 8 7 -0.000000151 0.000000053 -0.000000185 9 7 -0.000000460 -0.000001981 -0.000001127 10 6 0.000000797 -0.000000711 0.000000235 11 6 0.000000708 -0.000000212 0.000000563 12 6 0.000000581 0.000000211 0.000000317 13 6 -0.000000007 0.000000380 0.000000180 14 6 -0.000000159 0.000000522 0.000000117 15 6 -0.000000606 0.000000837 -0.000000050 16 6 -0.000000144 0.000000400 0.000000150 17 6 -0.000000093 0.000000245 -0.000000007 18 6 -0.000000151 -0.000000095 -0.000000102 19 6 -0.000000274 -0.000001706 -0.000000845 20 6 -0.000000198 -0.000000485 -0.000000419 21 6 -0.000000103 -0.000000681 -0.000000301 22 6 -0.000000207 -0.000001042 -0.000000501 23 6 -0.000000294 -0.000001299 -0.000000716 24 6 -0.000000434 -0.000001076 -0.000000795 25 6 -0.000000395 -0.000000677 -0.000000588 26 6 0.000000012 0.000000519 0.000000199 27 6 -0.000000152 0.000000351 0.000000066 28 6 -0.000000281 0.000000630 0.000000086 29 6 -0.000000022 0.000000909 0.000000329 30 6 0.000000100 0.000001070 0.000000596 31 6 0.000000070 0.000000935 0.000000409 32 1 0.000000919 -0.000001041 0.000000193 33 1 0.000000828 0.000000268 0.000000611 34 1 -0.000000165 -0.000000134 -0.000000095 35 1 -0.000000003 0.000000902 0.000000345 36 1 -0.000000034 0.000000180 0.000000056 37 1 0.000000076 -0.000000555 -0.000000153 38 1 -0.000000051 -0.000001211 -0.000000500 39 1 -0.000000565 -0.000001253 -0.000000915 40 1 -0.000000459 -0.000000578 -0.000000539 41 1 -0.000000289 0.000000103 -0.000000126 42 1 -0.000000087 0.000001075 0.000000379 43 1 0.000000227 0.000001362 0.000000697 44 1 0.000000593 0.000000434 0.000000608 45 1 0.000000470 0.000000044 0.000000304 46 1 -0.000000687 0.000000527 -0.000000254 47 1 -0.000000691 0.000000968 -0.000000086 48 1 -0.000000596 0.000000948 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001981 RMS 0.000000585 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 0.000000042 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= -7.28D-11 DEPred=-1.59D-11 R= 4.58D+00 Trust test= 4.58D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00195 0.00255 0.00307 0.00397 0.00490 Eigenvalues --- 0.00797 0.00943 0.01224 0.01433 0.01627 Eigenvalues --- 0.01798 0.01921 0.02042 0.02068 0.02079 Eigenvalues --- 0.02129 0.02141 0.02162 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02245 0.02254 0.02268 0.02300 0.02401 Eigenvalues --- 0.02480 0.02489 0.03099 0.04622 0.04639 Eigenvalues --- 0.04879 0.05102 0.05463 0.05542 0.05580 Eigenvalues --- 0.05764 0.06023 0.06490 0.06710 0.07141 Eigenvalues --- 0.07410 0.08529 0.08579 0.09859 0.12604 Eigenvalues --- 0.15044 0.15517 0.15809 0.15886 0.15954 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16020 0.16122 0.16194 0.16899 0.18505 Eigenvalues --- 0.18933 0.19284 0.20721 0.21993 0.22077 Eigenvalues --- 0.22252 0.22914 0.22976 0.23360 0.23792 Eigenvalues --- 0.23980 0.24563 0.24759 0.24824 0.24974 Eigenvalues --- 0.25073 0.25118 0.25821 0.26159 0.26562 Eigenvalues --- 0.27343 0.29175 0.29436 0.29470 0.31093 Eigenvalues --- 0.32407 0.33502 0.34423 0.34481 0.34521 Eigenvalues --- 0.34584 0.34688 0.34814 0.35275 0.35350 Eigenvalues --- 0.35415 0.35440 0.35474 0.35491 0.35593 Eigenvalues --- 0.35697 0.35965 0.36079 0.36373 0.36956 Eigenvalues --- 0.39652 0.40454 0.40989 0.41838 0.42343 Eigenvalues --- 0.42859 0.44115 0.45358 0.45668 0.46528 Eigenvalues --- 0.46713 0.46822 0.47487 0.47565 0.47769 Eigenvalues --- 0.47985 0.48350 0.49117 0.50865 0.51429 Eigenvalues --- 0.52259 0.53765 0.54139 0.56101 0.59218 Eigenvalues --- 0.63757 0.67551 1.26069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.96321522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95021640D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -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 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.779100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979009 6.698545 2 9 0 -1.994853 10.816561 2.790160 3 9 0 2.389847 9.347507 -0.042772 4 8 0 1.083859 8.428609 4.478996 5 7 0 1.111223 11.213432 5.091374 6 7 0 2.123737 10.940272 5.942253 7 7 0 2.684232 12.647488 4.567204 8 7 0 -0.489079 7.380168 6.492153 9 7 0 3.766023 4.200588 11.973165 10 6 0 3.039607 11.825009 5.587941 11 6 0 1.462988 12.228896 4.281317 12 6 0 -0.109882 10.438926 5.113591 13 6 0 -0.053388 9.196322 4.181821 14 6 0 -1.352375 8.343996 4.379156 15 6 0 -1.368982 7.118757 3.455545 16 6 0 -1.474971 7.895324 5.809772 17 6 0 -2.183591 7.277623 8.053904 18 6 0 -0.863879 7.030632 7.772014 19 6 0 2.981161 4.682674 11.262831 20 6 0 0.123824 6.434242 8.682001 21 6 0 -0.110441 6.363672 10.063706 22 6 0 0.820122 5.787956 10.913041 23 6 0 2.016452 5.274530 10.390344 24 6 0 2.266087 5.346446 9.012747 25 6 0 1.325734 5.921563 8.172211 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187488 9.285897 1.973622 28 6 0 1.301708 9.710964 0.658683 29 6 0 0.337323 10.494430 0.043741 30 6 0 -0.781231 10.861123 0.785598 31 6 0 -0.893298 10.436211 2.099748 32 1 0 3.996165 11.881733 6.090278 33 1 0 0.807173 12.628759 3.520593 34 1 0 0.900366 7.982365 5.329519 35 1 0 -2.211016 8.978554 4.143421 36 1 0 -2.733789 7.069897 8.960446 37 1 0 -1.020544 6.777214 10.485570 38 1 0 0.630985 5.740813 11.980028 39 1 0 3.191157 4.949478 8.608510 40 1 0 1.514324 5.970449 7.105668 41 1 0 1.960581 8.673581 2.420553 42 1 0 0.460203 10.807768 -0.986857 43 1 0 -1.568152 11.472149 0.357352 44 1 0 -0.941383 11.088191 4.835024 45 1 0 -0.252766 10.114985 6.145850 46 1 0 -0.488809 6.497083 3.635189 47 1 0 -2.263941 6.518205 3.637247 48 1 0 -1.370874 7.426658 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926377 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795452 0.000000 5 N 5.446429 3.885975 5.610348 2.851490 0.000000 6 N 5.936385 5.187849 6.199051 3.087219 1.350480 7 N 7.632561 5.329542 5.677008 4.513083 2.192174 8 N 2.556075 5.270759 7.407015 2.761551 4.383727 9 N 9.349360 12.699857 13.144100 9.012920 10.177769 10 C 7.217037 5.847250 6.185881 4.073112 2.083091 11 C 6.596622 4.021804 5.278182 3.824265 1.345771 12 C 4.088695 3.015636 5.833346 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879175 2.439746 3.848407 15 C 3.715606 3.808964 5.597709 2.963038 5.059023 16 C 1.737351 4.233433 7.162257 2.933081 4.267825 17 C 1.714705 6.345605 9.526642 4.978048 5.926464 18 C 2.543279 6.358555 8.776419 4.073327 5.346276 19 C 8.189046 11.583239 12.244467 7.978233 9.177927 20 C 3.982950 7.642467 9.473311 4.750201 6.058730 21 C 4.699424 8.734054 10.830310 6.072833 7.052427 22 C 6.073968 9.959525 11.626017 6.959852 7.963186 23 C 6.764816 10.225824 11.206180 6.764760 8.010560 24 C 6.297196 9.316563 9.900819 5.608234 7.150692 25 C 4.981853 7.997111 8.964116 4.470304 6.127108 26 C 5.267685 2.375001 3.626988 2.359587 3.018943 27 C 6.424919 3.624495 2.348469 2.650015 3.666276 28 C 7.595266 4.078340 1.344689 4.035676 4.684276 29 C 7.843592 3.617407 2.352822 4.949385 5.156984 30 C 6.931107 2.343744 3.610120 4.799675 4.716483 31 C 5.610749 1.354533 4.068748 3.687877 3.684020 32 H 8.004064 6.922259 6.827654 4.796021 3.125272 33 H 6.778796 3.415984 5.095983 4.316984 2.136106 34 H 4.101051 4.781559 5.739658 0.977851 3.246686 35 H 2.845503 2.292665 6.231234 3.357268 4.114677 36 H 2.448742 7.256441 10.606464 6.041848 6.850015 37 H 4.423623 8.745566 11.361476 6.575298 7.302178 38 H 6.770360 10.821825 12.674760 7.980903 8.811000 39 H 7.122470 9.755540 9.738041 5.796374 7.478870 40 H 4.926282 7.377177 7.954323 3.623155 5.631051 41 H 6.561190 4.513804 2.589675 2.250742 3.782266 42 H 8.877063 4.504802 2.597535 5.993738 6.126442 43 H 7.373272 2.555470 4.509985 5.769250 5.445820 44 H 4.151685 2.316257 6.157919 3.361806 2.072340 45 H 3.496628 3.845482 6.772848 2.721917 2.044253 46 H 4.208789 4.651895 5.471652 2.629845 5.188884 47 H 3.463752 4.389285 6.573069 3.945371 5.962497 48 H 4.611293 3.468070 4.882075 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191972 11.285772 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971488 0.000000 11 C 2.203600 1.322266 5.675256 11.354393 2.087132 12 C 2.434559 3.603242 3.376422 10.049540 3.473545 13 C 3.298539 4.421949 2.970838 10.012508 4.295788 14 C 4.611646 5.903355 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172310 10.365029 6.792023 16 C 4.715926 6.436304 1.304995 8.894184 5.989411 17 C 6.035490 8.042899 2.306719 7.760583 7.351292 18 C 5.249681 7.376243 1.378657 6.862566 6.556937 19 C 8.258405 10.409508 6.486787 1.163181 9.122540 20 C 5.640051 7.879826 2.462897 5.393198 6.865520 21 C 6.551579 8.803867 3.732643 4.832384 7.731848 22 C 7.276984 9.528784 4.877848 3.510261 8.350378 23 C 7.204002 9.418885 5.089921 2.592233 8.186495 24 C 6.382718 8.558207 4.252101 3.510965 7.368813 25 C 5.549501 7.751107 2.871179 4.833634 6.668320 26 C 4.025753 4.383104 4.427475 11.346582 4.661264 27 C 4.400403 4.501911 5.182644 11.510867 4.789648 28 C 5.486624 5.080461 6.532143 12.823985 5.638001 29 C 6.179198 5.532211 7.208577 13.916881 6.309590 30 C 5.919138 5.431490 6.690827 13.791371 6.212115 31 C 4.911357 4.876147 5.366192 12.572853 5.437278 32 H 2.101011 2.151116 6.367339 9.677877 1.081925 33 H 3.232455 2.149209 6.169128 12.297757 3.147015 34 H 3.259033 5.052393 1.909166 8.164059 4.405570 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905421 8.931128 3.350740 7.717316 8.204692 37 H 6.918040 9.122090 4.073498 5.635882 8.121073 38 H 8.106627 10.337694 5.835991 3.492965 9.147550 39 H 6.643638 8.709104 4.891969 3.494597 7.511308 40 H 5.140434 7.238462 2.525338 5.647573 6.237456 41 H 4.191286 4.574246 4.924599 10.701387 4.596536 42 H 7.127235 6.259271 8.281616 14.917958 7.135550 43 H 6.715956 6.098119 7.452818 14.705650 6.979614 44 H 3.262330 3.955783 4.086575 10.979609 4.118018 45 H 2.523948 4.187082 2.766766 9.224335 3.751688 46 H 5.647111 6.983145 2.990331 9.638429 6.682047 47 H 6.642247 7.932046 3.470389 10.546058 7.752097 48 H 6.087278 6.954632 4.179379 11.327154 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214226 4.789525 4.817904 3.915590 4.672657 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391913 8.972298 8.928730 8.920190 9.263474 20 C 7.398473 5.368953 5.283191 4.933639 5.478400 21 C 8.385259 6.411812 6.528686 6.146397 6.769185 22 C 9.267079 7.491999 7.595348 7.344708 7.885268 23 C 9.273065 7.683515 7.629578 7.543540 7.934341 24 C 8.390442 6.839737 6.598436 6.599147 6.872940 25 C 7.412176 5.641163 5.343149 5.237148 5.562527 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750013 3.587764 2.534549 3.622799 3.664442 28 C 4.414687 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093825 30 C 4.373485 4.400055 3.851707 4.424454 4.634585 31 C 3.677642 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637047 7.642811 33 H 1.081057 2.859020 3.599918 4.874420 5.924525 34 H 4.410023 2.664943 1.923682 2.471600 3.067171 35 H 4.907346 2.736546 2.168929 1.093389 2.154307 36 H 8.131572 5.747481 5.877200 4.951752 5.671773 37 H 8.624472 6.564723 6.820903 6.312940 7.046936 38 H 10.102356 8.352790 8.556923 8.275477 8.863712 39 H 8.642980 7.296942 6.939621 7.074876 7.214824 40 H 6.866422 5.154969 4.627404 4.613627 4.791186 41 H 4.043551 3.828278 2.726058 3.862696 3.817679 42 H 5.547868 6.138120 5.438361 6.176545 6.057199 43 H 5.015773 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732536 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502870 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291532 6.763583 27 C 4.872209 7.236516 6.551006 10.521232 7.366523 28 C 6.127006 8.529815 7.904013 11.855472 8.746310 29 C 6.579276 8.992528 8.553770 12.908693 9.547263 30 C 5.875335 8.224133 7.968030 12.731899 9.097779 31 C 4.534173 6.862471 6.616150 11.492463 7.770222 32 H 6.775209 7.952549 7.069755 8.922555 7.168487 33 H 5.731834 7.624318 7.225373 11.305253 8.091918 34 H 2.424963 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866514 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888302 7.131444 6.270167 9.754733 6.898843 42 H 7.643389 10.059172 9.630046 13.925763 10.617330 43 H 6.521598 8.786907 8.671810 13.628012 9.876389 44 H 3.380717 5.140496 5.009561 9.886036 6.131325 45 H 2.556096 3.926752 3.539929 8.133374 4.485727 46 H 2.767020 4.796516 4.187920 8.574013 5.084248 47 H 2.690501 4.482190 4.395345 9.435561 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077981 9.032041 7.923378 6.713084 27 C 8.699050 9.606444 9.360526 8.138300 7.054102 28 C 10.082310 10.989712 10.719050 9.474673 8.415060 29 C 10.847274 11.854352 11.709783 10.519740 9.378704 30 C 10.332489 11.439688 11.458106 10.362615 9.132394 31 C 8.979035 10.110204 10.190367 9.147512 7.885490 32 H 7.943635 8.395261 8.128035 7.365050 6.854872 33 H 9.105254 10.071993 10.136099 9.237113 8.178810 34 H 5.104353 5.999799 5.847219 4.730690 3.536770 35 H 6.804395 8.074371 8.403292 7.546323 6.171300 36 H 2.932216 4.252797 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041561 8.664539 7.390547 6.407668 42 H 11.924369 12.920358 12.746739 11.536002 10.416942 43 H 11.065025 12.224421 12.325616 11.275703 10.012772 44 H 7.095821 8.254555 8.567907 7.791590 6.555203 45 H 5.426067 6.526896 6.826059 6.107592 4.917580 46 H 6.441024 7.428546 7.307741 6.150735 4.920199 47 H 6.779441 7.936113 8.091527 7.126722 5.814435 48 H 7.832108 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629900 5.619064 6.440074 7.202246 7.211434 33 H 3.172076 3.703037 4.116870 4.106655 3.623225 34 H 3.195929 3.611603 4.996583 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312808 9.601027 10.033283 9.220305 37 H 8.340945 9.144515 10.515105 11.166614 10.527347 38 H 10.056286 10.630403 12.016023 12.851383 12.390609 39 H 8.145699 8.175632 9.457353 10.594628 10.579479 40 H 5.894187 6.118571 7.456559 8.468916 8.314539 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437674 46 H 3.324185 3.653527 4.732290 5.436890 5.220204 47 H 4.007457 4.726535 5.637323 5.957367 5.402895 48 H 2.666444 3.192164 3.926548 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474621 0.000000 33 H 3.117318 4.163052 0.000000 34 H 4.435089 5.036645 4.986971 0.000000 35 H 2.835092 7.123748 4.777172 3.475618 0.000000 36 H 7.860576 8.756934 8.545838 5.217596 5.207685 37 H 9.150216 8.398932 9.278579 5.632685 6.818062 38 H 11.044914 9.150108 10.910402 7.023274 8.942725 39 H 9.441981 7.419279 9.515337 5.019752 8.084179 40 H 7.127335 6.491058 7.595124 2.753081 5.630431 41 H 3.369629 5.282303 4.264255 3.172368 4.523660 42 H 3.390745 7.983876 4.873757 6.933488 6.066399 43 H 2.136478 7.999739 4.121408 6.557029 4.578822 44 H 2.812317 5.156040 2.675542 3.644547 2.557509 45 H 4.109065 4.601945 3.786093 2.558159 3.022572 46 H 4.247107 7.425422 6.268185 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887867 5.748527 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312331 0.000000 38 H 4.712328 2.456640 0.000000 39 H 6.302779 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208478 8.804988 10.087245 7.326260 5.427372 42 H 11.096040 12.249676 13.922762 11.569303 9.486822 43 H 9.734051 11.176899 13.144238 11.544604 9.236349 44 H 6.031460 7.107704 9.061891 8.306678 6.113723 45 H 4.832182 5.528414 7.345204 6.678904 4.606629 46 H 5.807444 6.876695 8.453532 6.377394 4.041548 47 H 5.372296 6.965102 8.864927 7.545360 5.158030 48 H 6.703050 8.112080 9.924215 8.087384 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994780 4.537599 0.000000 45 H 4.566660 7.201652 6.089240 1.771889 0.000000 46 H 3.494566 6.391083 6.054790 4.766833 4.410028 47 H 4.896179 6.870491 5.981922 4.905976 4.824390 48 H 3.557188 5.128727 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846325151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 486. Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2211 1155. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000087 0.000000639 0.000000218 2 9 0.000000288 0.000001050 0.000000632 3 9 -0.000000373 0.000000435 -0.000000082 4 8 -0.000000134 -0.000000009 -0.000000226 5 7 0.000000691 0.000000021 0.000000254 6 7 0.000000790 -0.000000607 0.000000312 7 7 0.000000758 -0.000000416 0.000000303 8 7 -0.000000319 0.000000055 -0.000000088 9 7 -0.000000459 -0.000001979 -0.000001126 10 6 0.000000808 -0.000000852 0.000000401 11 6 0.000000849 -0.000000034 0.000000572 12 6 0.000000448 0.000000046 0.000000367 13 6 0.000000121 0.000000449 0.000000130 14 6 -0.000000167 0.000000563 0.000000164 15 6 -0.000000532 0.000000756 -0.000000048 16 6 -0.000000002 0.000000386 0.000000042 17 6 0.000000002 0.000000228 0.000000014 18 6 -0.000000101 -0.000000154 -0.000000057 19 6 -0.000000336 -0.000001698 -0.000000895 20 6 -0.000000206 -0.000000485 -0.000000300 21 6 -0.000000050 -0.000000667 -0.000000406 22 6 -0.000000033 -0.000001079 -0.000000574 23 6 -0.000000414 -0.000001225 -0.000000737 24 6 -0.000000509 -0.000001090 -0.000000752 25 6 -0.000000365 -0.000000754 -0.000000490 26 6 0.000000033 0.000000518 0.000000246 27 6 -0.000000153 0.000000384 0.000000020 28 6 -0.000000203 0.000000542 0.000000171 29 6 -0.000000045 0.000000947 0.000000310 30 6 0.000000123 0.000001089 0.000000477 31 6 0.000000124 0.000000899 0.000000484 32 1 0.000000948 -0.000001022 0.000000196 33 1 0.000000885 0.000000188 0.000000700 34 1 -0.000000180 -0.000000158 -0.000000032 35 1 -0.000000035 0.000000898 0.000000334 36 1 0.000000020 0.000000164 0.000000099 37 1 0.000000064 -0.000000488 -0.000000155 38 1 -0.000000023 -0.000001190 -0.000000508 39 1 -0.000000591 -0.000001281 -0.000000895 40 1 -0.000000497 -0.000000590 -0.000000575 41 1 -0.000000283 0.000000120 -0.000000153 42 1 -0.000000085 0.000001068 0.000000385 43 1 0.000000212 0.000001362 0.000000706 44 1 0.000000587 0.000000441 0.000000527 45 1 0.000000470 0.000000056 0.000000379 46 1 -0.000000724 0.000000537 -0.000000270 47 1 -0.000000717 0.000000967 -0.000000073 48 1 -0.000000598 0.000000971 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001979 RMS 0.000000586 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 0.000000037 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= 6.46D-11 DEPred=-1.78D-11 R=-3.63D+00 Trust test=-3.63D+00 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00193 0.00263 0.00303 0.00395 0.00464 Eigenvalues --- 0.00802 0.00946 0.01241 0.01426 0.01629 Eigenvalues --- 0.01797 0.01922 0.02042 0.02068 0.02080 Eigenvalues --- 0.02128 0.02141 0.02162 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02246 0.02254 0.02268 0.02300 0.02403 Eigenvalues --- 0.02481 0.02489 0.03103 0.04629 0.04639 Eigenvalues --- 0.04905 0.05104 0.05459 0.05542 0.05582 Eigenvalues --- 0.05739 0.06030 0.06509 0.06709 0.07143 Eigenvalues --- 0.07410 0.08535 0.08580 0.09875 0.12610 Eigenvalues --- 0.15072 0.15527 0.15820 0.15888 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16020 0.16123 0.16193 0.16891 0.18526 Eigenvalues --- 0.18963 0.19278 0.20798 0.22000 0.22112 Eigenvalues --- 0.22293 0.22943 0.22989 0.23350 0.23787 Eigenvalues --- 0.23981 0.24572 0.24768 0.24826 0.24972 Eigenvalues --- 0.25074 0.25118 0.25817 0.26161 0.26571 Eigenvalues --- 0.27353 0.29177 0.29427 0.29469 0.31086 Eigenvalues --- 0.32435 0.33492 0.34439 0.34488 0.34524 Eigenvalues --- 0.34596 0.34687 0.34817 0.35284 0.35355 Eigenvalues --- 0.35415 0.35439 0.35474 0.35491 0.35599 Eigenvalues --- 0.35700 0.35965 0.36072 0.36380 0.36963 Eigenvalues --- 0.39655 0.40483 0.41001 0.41839 0.42348 Eigenvalues --- 0.42884 0.44141 0.45361 0.45789 0.46521 Eigenvalues --- 0.46739 0.46824 0.47507 0.47557 0.47788 Eigenvalues --- 0.47983 0.48334 0.49145 0.50903 0.51479 Eigenvalues --- 0.52315 0.53781 0.54143 0.56081 0.59235 Eigenvalues --- 0.63756 0.67590 1.26103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.15097498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93497152D-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 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 -0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 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2.09555 A59 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 0.00000 0.00000 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0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 -0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D94 0.00343 0.00000 0.00000 -0.00000 -0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D101 -3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 -0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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=-8.690642D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965425 7.979014 6.698545 2 9 0 -1.994853 10.816554 2.790159 3 9 0 2.389857 9.347519 -0.042767 4 8 0 1.083863 8.428608 4.478997 5 7 0 1.111216 11.213437 5.091373 6 7 0 2.123740 10.940276 5.942240 7 7 0 2.684206 12.647514 4.567207 8 7 0 -0.489077 7.380162 6.492151 9 7 0 3.766013 4.200570 11.973164 10 6 0 3.039599 11.825026 5.587930 11 6 0 1.462964 12.228915 4.281325 12 6 0 -0.109883 10.438922 5.113593 13 6 0 -0.053385 9.196320 4.181821 14 6 0 -1.352370 8.343990 4.379153 15 6 0 -1.368972 7.118751 3.455544 16 6 0 -1.474968 7.895320 5.809770 17 6 0 -2.183587 7.277630 8.053905 18 6 0 -0.863877 7.030633 7.772014 19 6 0 2.981154 4.682660 11.262831 20 6 0 0.123825 6.434240 8.682001 21 6 0 -0.110425 6.363704 10.063710 22 6 0 0.820135 5.787985 10.913045 23 6 0 2.016448 5.274521 10.390344 24 6 0 2.266067 5.346403 9.012742 25 6 0 1.325717 5.921524 8.172206 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187495 9.285902 1.973625 28 6 0 1.301716 9.710971 0.658687 29 6 0 0.337329 10.494434 0.043744 30 6 0 -0.781227 10.861122 0.785599 31 6 0 -0.893295 10.436208 2.099748 32 1 0 3.996161 11.881753 6.090259 33 1 0 0.807137 12.628781 3.520613 34 1 0 0.900370 7.982362 5.329519 35 1 0 -2.211012 8.978546 4.143416 36 1 0 -2.733783 7.069907 8.960449 37 1 0 -1.020513 6.777277 10.485576 38 1 0 0.631011 5.740868 11.980035 39 1 0 3.191123 4.949405 8.608503 40 1 0 1.514294 5.970385 7.105660 41 1 0 1.960589 8.673588 2.420556 42 1 0 0.460209 10.807773 -0.986854 43 1 0 -1.568150 11.472146 0.357352 44 1 0 -0.941390 11.088182 4.835028 45 1 0 -0.252763 10.114979 6.145852 46 1 0 -0.488798 6.497079 3.635191 47 1 0 -2.263930 6.518197 3.637243 48 1 0 -1.370861 7.426651 2.407120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926370 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639532 4.246522 4.795452 0.000000 5 N 5.446420 3.885970 5.610345 2.851495 0.000000 6 N 5.936385 5.187844 6.199032 3.087215 1.350480 7 N 7.632551 5.329532 5.677012 4.513098 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383733 9 N 9.349359 12.699858 13.144104 9.012923 10.177785 10 C 7.217034 5.847242 6.185867 4.073118 2.083091 11 C 6.596607 4.021795 5.278196 3.824281 1.345771 12 C 4.088684 3.015636 5.833345 2.422624 1.446184 13 C 4.036794 2.886378 4.882565 1.403933 2.500468 14 C 2.848637 3.008531 5.879176 2.439746 3.848407 15 C 3.715612 3.808965 5.597712 2.963036 5.059024 16 C 1.737351 4.233431 7.162258 2.933081 4.267826 17 C 1.714705 6.345599 9.526643 4.978047 5.926458 18 C 2.543279 6.358552 8.776420 4.073326 5.346277 19 C 8.189045 11.583240 12.244471 7.978235 9.177941 20 C 3.982950 7.642465 9.473313 4.750202 6.058735 21 C 4.699425 8.734042 10.830302 6.072822 7.052407 22 C 6.073968 9.959515 11.626011 6.959844 7.963173 23 C 6.764815 10.225824 11.206183 6.764762 8.010572 24 C 6.297195 9.316573 9.900832 5.608247 7.150727 25 C 4.981851 7.997120 8.964129 4.470320 6.127143 26 C 5.267682 2.375001 3.626988 2.359587 3.018940 27 C 6.424918 3.624495 2.348469 2.650015 3.666273 28 C 7.595265 4.078340 1.344689 4.035676 4.684272 29 C 7.843589 3.617407 2.352822 4.949386 5.156979 30 C 6.931104 2.343744 3.610120 4.799675 4.716477 31 C 5.610744 1.354533 4.068748 3.687877 3.684015 32 H 8.004065 6.922250 6.827631 4.796024 3.125272 33 H 6.778776 3.415974 5.096014 4.317005 2.136106 34 H 4.101050 4.781559 5.739659 0.977851 3.246693 35 H 2.845502 2.292663 6.231234 3.357268 4.114676 36 H 2.448743 7.256435 10.606465 6.041846 6.850007 37 H 4.423625 8.745543 11.361460 6.575278 7.302137 38 H 6.770361 10.821810 12.674748 7.980889 8.810974 39 H 7.122468 9.755557 9.738064 5.796396 7.478924 40 H 4.926278 7.377195 7.954347 3.623187 5.631111 41 H 6.561191 4.513805 2.589674 2.250742 3.782265 42 H 8.877061 4.504802 2.597535 5.993738 6.126436 43 H 7.373267 2.555470 4.509985 5.769251 5.445814 44 H 4.151667 2.316258 6.157921 3.361806 2.072340 45 H 3.496619 3.845485 6.772846 2.721916 2.044254 46 H 4.208795 4.651897 5.471657 2.629843 5.188886 47 H 3.463762 4.389286 6.573072 3.945369 5.962498 48 H 4.611298 3.468073 4.882077 3.364857 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443613 0.000000 9 N 9.191993 11.285804 7.632634 0.000000 10 C 1.321785 1.358185 5.746824 9.971521 0.000000 11 C 2.203600 1.322266 5.675264 11.354415 2.087132 12 C 2.434560 3.603242 3.376422 10.049544 3.473545 13 C 3.298535 4.421954 2.970838 10.012510 4.295787 14 C 4.611646 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944874 3.172307 10.365023 6.792024 16 C 4.715931 6.436307 1.304995 8.894183 5.989417 17 C 6.035493 8.042894 2.306719 7.760582 7.351293 18 C 5.249689 7.376249 1.378657 6.862565 6.556947 19 C 8.258426 10.409537 6.486787 1.163181 9.122571 20 C 5.640063 7.879839 2.462897 5.393197 6.865536 21 C 6.551566 8.803851 3.732640 4.832384 7.731836 22 C 7.276977 9.528776 4.877845 3.510261 8.350374 23 C 7.204021 9.418910 5.089920 2.592233 8.186521 24 C 6.382762 8.558262 4.252102 3.510965 7.368870 25 C 5.549546 7.751159 2.871182 4.833633 6.668374 26 C 4.025742 4.383105 4.427476 11.346584 4.661256 27 C 4.400387 4.501916 5.182646 11.510870 4.789638 28 C 5.486606 5.080462 6.532144 12.823988 5.637987 29 C 6.179182 5.532206 7.208577 13.916884 6.309575 30 C 5.919125 5.431481 6.690827 13.791373 6.212101 31 C 4.911347 4.876141 5.366191 12.572855 5.437268 32 H 2.101011 2.151116 6.367354 9.677919 1.081925 33 H 3.232455 2.149209 6.169134 12.297776 3.147015 34 H 3.259036 5.052409 1.909167 8.164060 4.405581 35 H 5.086672 6.132218 3.322114 10.948006 6.144753 36 H 6.905423 8.931119 3.350740 7.717312 8.204692 37 H 6.918005 9.122046 4.073492 5.635883 8.121035 38 H 8.106605 10.337669 5.835988 3.492965 9.147529 39 H 6.643703 8.709186 4.891973 3.494596 7.511390 40 H 5.140504 7.238542 2.525344 5.647573 6.237537 41 H 4.191270 4.574256 4.924601 10.701391 4.596529 42 H 7.127218 6.259265 8.281617 14.917961 7.135533 43 H 6.715944 6.098106 7.452817 14.705652 6.979600 44 H 3.262333 3.955779 4.086571 10.979610 4.118017 45 H 2.523953 4.187081 2.766766 9.224336 3.751691 46 H 5.647108 6.983156 2.990327 9.638422 6.682050 47 H 6.642247 7.932050 3.470386 10.546051 7.752098 48 H 6.087271 6.954636 4.179376 11.327148 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900470 3.918925 2.564087 1.534452 0.000000 16 C 5.454139 2.969517 2.522640 1.504326 2.481265 17 C 7.214216 4.789515 4.817901 3.915590 4.672662 18 C 6.679912 4.387727 4.270431 3.670836 4.346815 19 C 10.391933 8.972301 8.928732 8.920189 9.263469 20 C 7.398479 5.368951 5.283191 4.933639 5.478398 21 C 8.385238 6.411791 6.528674 6.146393 6.769187 22 C 9.267066 7.491982 7.595338 7.344705 7.885268 23 C 9.273082 7.683516 7.629578 7.543539 7.934336 24 C 8.390485 6.839755 6.598448 6.599148 6.872930 25 C 7.412217 5.641183 5.343162 5.237150 5.562517 26 C 3.318751 2.518393 1.525001 2.537999 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729558 3.809677 4.770186 4.655597 29 C 4.715143 5.089838 4.354474 5.125940 5.093827 30 C 4.373483 4.400056 3.851707 4.424454 4.634587 31 C 3.677640 3.114001 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220393 6.637049 7.642811 33 H 1.081057 2.859019 3.599928 4.874423 5.924535 34 H 4.410038 2.664943 1.923682 2.471600 3.067168 35 H 4.907343 2.736547 2.168929 1.093389 2.154307 36 H 8.131558 5.747470 5.877197 4.951753 5.671779 37 H 8.624426 6.564685 6.820882 6.312932 7.046941 38 H 10.102328 8.352764 8.556909 8.275473 8.863715 39 H 8.643047 7.296974 6.939642 7.074880 7.214812 40 H 6.866490 5.155008 4.627430 4.613632 4.791170 41 H 4.043568 3.828277 2.726058 3.862698 3.817682 42 H 5.547871 6.138120 5.438361 6.176545 6.057202 43 H 5.015767 5.080937 4.701112 5.099687 5.347010 44 H 2.718229 1.091119 2.189606 2.811995 4.224002 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089401 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429052 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486885 3.718496 1.402609 26 C 3.865302 6.247970 5.756491 10.291534 6.763582 27 C 4.872210 7.236516 6.551006 10.521235 7.366524 28 C 6.127007 8.529815 7.904013 11.855475 8.746311 29 C 6.579275 8.992526 8.553770 12.908696 9.547263 30 C 5.875334 8.224130 7.968029 12.731901 9.097778 31 C 4.534172 6.862467 6.616148 11.492465 7.770221 32 H 6.775217 7.952555 7.069769 8.922594 7.168508 33 H 5.731831 7.624302 7.225369 11.305269 8.091920 34 H 2.424963 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702956 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829049 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408585 40 H 3.784229 4.035144 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270168 9.754736 6.898845 42 H 7.643389 10.059170 9.630045 13.925766 10.617330 43 H 6.521596 8.786902 8.671808 13.628013 9.876388 44 H 3.380710 5.140480 5.009552 9.886036 6.131318 45 H 2.556095 3.926741 3.539923 8.133375 4.485723 46 H 2.767021 4.796520 4.187920 8.574005 5.084245 47 H 2.690502 4.482198 4.395347 9.435554 5.581935 48 H 3.436352 5.706919 5.403328 10.241735 6.526339 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077972 9.032043 7.923390 6.713096 27 C 8.699041 9.606436 9.360528 8.138313 7.054116 28 C 10.082301 10.989705 10.719052 9.474685 8.415073 29 C 10.847264 11.854344 11.709785 10.519752 9.378716 30 C 10.332478 11.439679 11.458107 10.362626 9.132404 31 C 8.979024 10.110195 10.190368 9.147522 7.885501 32 H 7.943628 8.395261 8.128069 7.365115 6.854932 33 H 9.105231 10.071977 10.136112 9.237152 8.178847 34 H 5.104344 5.999791 5.847220 4.730702 3.536784 35 H 6.804392 8.074368 8.403292 7.546326 6.171303 36 H 2.932221 4.252799 5.275671 5.288829 4.291812 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248785 9.041555 8.664542 7.390561 6.407682 42 H 11.924359 12.920350 12.746740 11.536014 10.416954 43 H 11.065013 12.224412 12.325616 11.275713 10.012782 44 H 7.095796 8.254536 8.567905 7.791605 6.555218 45 H 5.426043 6.526877 6.826058 6.107609 4.917599 46 H 6.441026 7.428546 7.307735 6.150723 4.920187 47 H 6.779449 7.936118 8.091522 7.126708 5.814419 48 H 7.832109 8.935126 8.935177 7.822335 6.540119 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629890 5.619049 6.440054 7.202225 7.211417 33 H 3.172093 3.703064 4.116897 4.106675 3.623234 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059572 4.106497 36 H 7.302218 8.312807 9.601027 10.033281 9.220301 37 H 8.340924 9.144496 10.515087 11.166595 10.527326 38 H 10.056272 10.630389 12.016009 12.851369 12.390594 39 H 8.145719 8.175654 9.457375 10.594648 10.579498 40 H 5.894211 6.118597 7.456583 8.468938 8.314559 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744966 3.995996 4.936603 4.994403 4.058951 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324188 3.653531 4.732295 5.436894 5.220207 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666446 3.192165 3.926550 4.232582 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474608 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036655 4.986987 0.000000 35 H 2.835090 7.123749 4.777167 3.475618 0.000000 36 H 7.860572 8.756940 8.545818 5.217595 5.207686 37 H 9.150195 8.398899 9.278529 5.632667 6.818054 38 H 11.044899 9.150091 10.910370 7.023262 8.942720 39 H 9.442000 7.419372 9.515399 5.019772 8.084184 40 H 7.127357 6.491145 7.595187 2.753113 5.630437 41 H 3.369629 5.282290 4.264285 3.172369 4.523660 42 H 3.390745 7.983853 4.873776 6.933489 6.066397 43 H 2.136478 7.999721 4.121409 6.557029 4.578820 44 H 2.812319 5.156041 2.675533 3.644546 2.557506 45 H 4.109066 4.601949 3.786089 2.558158 3.022577 46 H 4.247110 7.425424 6.268201 2.646998 3.063004 47 H 4.426437 8.600799 6.839904 3.875613 2.512434 48 H 3.062675 7.887862 5.748539 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312345 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302770 4.960081 4.306718 0.000000 40 H 4.763964 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804971 10.087232 7.326284 5.427401 42 H 11.096038 12.249657 13.922748 11.569323 9.486843 43 H 9.734047 11.176878 13.144223 11.544622 9.236368 44 H 6.031443 7.107662 9.061862 8.306705 6.113755 45 H 4.832171 5.528372 7.345175 6.678934 4.606667 46 H 5.807449 6.876701 8.453535 6.377377 4.041527 47 H 5.372305 6.965118 8.864937 7.545338 5.158003 48 H 6.703055 8.112083 9.924216 8.087373 5.702728 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994782 4.537602 0.000000 45 H 4.566658 7.201652 6.089242 1.771889 0.000000 46 H 3.494570 6.391087 6.054793 4.766831 4.410027 47 H 4.896182 6.870493 5.981923 4.905973 4.824391 48 H 3.557189 5.128729 4.539438 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844176933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3123 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 729 43. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000048 0.000000597 0.000000313 2 9 0.000000329 0.000001048 0.000000628 3 9 -0.000000340 0.000000408 -0.000000080 4 8 -0.000000080 -0.000000048 -0.000000099 5 7 0.000000542 -0.000000268 0.000000471 6 7 0.000000635 -0.000000468 0.000000215 7 7 0.000001144 -0.000000492 0.000000568 8 7 -0.000000125 0.000000047 -0.000000196 9 7 -0.000000442 -0.000001985 -0.000001111 10 6 0.000000850 -0.000000611 0.000000175 11 6 0.000000833 -0.000000115 0.000000531 12 6 0.000000489 0.000000207 0.000000349 13 6 -0.000000011 0.000000308 0.000000174 14 6 -0.000000159 0.000000592 0.000000138 15 6 -0.000000594 0.000000813 -0.000000056 16 6 -0.000000169 0.000000407 0.000000098 17 6 -0.000000120 0.000000217 0.000000035 18 6 -0.000000177 -0.000000079 -0.000000098 19 6 -0.000000344 -0.000001681 -0.000000903 20 6 -0.000000186 -0.000000505 -0.000000364 21 6 -0.000000105 -0.000000680 -0.000000302 22 6 -0.000000190 -0.000001051 -0.000000497 23 6 -0.000000276 -0.000001303 -0.000000715 24 6 -0.000000413 -0.000001097 -0.000000763 25 6 -0.000000396 -0.000000682 -0.000000586 26 6 -0.000000003 0.000000537 0.000000204 27 6 -0.000000157 0.000000365 0.000000048 28 6 -0.000000235 0.000000610 0.000000080 29 6 -0.000000042 0.000000914 0.000000345 30 6 0.000000111 0.000001076 0.000000554 31 6 0.000000110 0.000000908 0.000000425 32 1 0.000000884 -0.000001054 0.000000181 33 1 0.000000808 0.000000244 0.000000607 34 1 -0.000000153 -0.000000123 -0.000000141 35 1 -0.000000006 0.000000882 0.000000346 36 1 -0.000000017 0.000000189 0.000000048 37 1 0.000000085 -0.000000541 -0.000000157 38 1 -0.000000042 -0.000001202 -0.000000501 39 1 -0.000000573 -0.000001260 -0.000000914 40 1 -0.000000466 -0.000000580 -0.000000552 41 1 -0.000000278 0.000000100 -0.000000131 42 1 -0.000000087 0.000001074 0.000000380 43 1 0.000000226 0.000001361 0.000000701 44 1 0.000000590 0.000000438 0.000000595 45 1 0.000000478 0.000000030 0.000000319 46 1 -0.000000692 0.000000520 -0.000000256 47 1 -0.000000691 0.000000976 -0.000000080 48 1 -0.000000596 0.000000952 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001985 RMS 0.000000584 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 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= 2.41D-11 DEPred=-8.69D-12 R=-2.77D+00 Trust test=-2.77D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00195 0.00255 0.00307 0.00397 0.00487 Eigenvalues --- 0.00797 0.00943 0.01228 0.01431 0.01628 Eigenvalues --- 0.01798 0.01922 0.02042 0.02068 0.02079 Eigenvalues --- 0.02129 0.02141 0.02162 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02245 0.02254 0.02268 0.02300 0.02402 Eigenvalues --- 0.02481 0.02489 0.03100 0.04625 0.04639 Eigenvalues --- 0.04883 0.05103 0.05465 0.05542 0.05580 Eigenvalues --- 0.05762 0.06021 0.06491 0.06708 0.07146 Eigenvalues --- 0.07412 0.08532 0.08580 0.09865 0.12609 Eigenvalues --- 0.15062 0.15520 0.15811 0.15887 0.15954 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16020 0.16122 0.16196 0.16899 0.18500 Eigenvalues --- 0.18942 0.19286 0.20755 0.21995 0.22087 Eigenvalues --- 0.22251 0.22911 0.22980 0.23359 0.23794 Eigenvalues --- 0.23979 0.24562 0.24764 0.24825 0.24974 Eigenvalues --- 0.25072 0.25119 0.25821 0.26170 0.26558 Eigenvalues --- 0.27348 0.29179 0.29446 0.29469 0.31093 Eigenvalues --- 0.32425 0.33497 0.34427 0.34482 0.34521 Eigenvalues --- 0.34584 0.34688 0.34816 0.35278 0.35351 Eigenvalues --- 0.35415 0.35438 0.35474 0.35491 0.35595 Eigenvalues --- 0.35697 0.35965 0.36088 0.36382 0.36964 Eigenvalues --- 0.39652 0.40468 0.41009 0.41848 0.42344 Eigenvalues --- 0.42866 0.44129 0.45358 0.45692 0.46515 Eigenvalues --- 0.46713 0.46822 0.47492 0.47553 0.47778 Eigenvalues --- 0.47984 0.48347 0.49121 0.50897 0.51438 Eigenvalues --- 0.52270 0.53773 0.54136 0.56098 0.59216 Eigenvalues --- 0.63793 0.67565 1.26095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.71138022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94758597D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 -0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A79 2.11917 -0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 -0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 -0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00000 -0.00000 3.11677 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 -0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13262 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0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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=-7.635537D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979009 6.698545 2 9 0 -1.994853 10.816561 2.790160 3 9 0 2.389848 9.347508 -0.042771 4 8 0 1.083859 8.428608 4.478996 5 7 0 1.111223 11.213432 5.091374 6 7 0 2.123738 10.940272 5.942252 7 7 0 2.684231 12.647490 4.567204 8 7 0 -0.489079 7.380168 6.492153 9 7 0 3.766022 4.200587 11.973165 10 6 0 3.039607 11.825010 5.587939 11 6 0 1.462987 12.228897 4.281317 12 6 0 -0.109881 10.438926 5.113592 13 6 0 -0.053388 9.196322 4.181821 14 6 0 -1.352374 8.343995 4.379156 15 6 0 -1.368982 7.118757 3.455545 16 6 0 -1.474971 7.895324 5.809772 17 6 0 -2.183591 7.277623 8.053904 18 6 0 -0.863879 7.030632 7.772014 19 6 0 2.981161 4.682673 11.262831 20 6 0 0.123824 6.434242 8.682001 21 6 0 -0.110440 6.363673 10.063706 22 6 0 0.820122 5.787958 10.913041 23 6 0 2.016452 5.274530 10.390344 24 6 0 2.266086 5.346444 9.012746 25 6 0 1.325733 5.921561 8.172211 26 6 0 0.070942 9.646302 2.730033 27 6 0 1.187489 9.285898 1.973623 28 6 0 1.301709 9.710965 0.658684 29 6 0 0.337324 10.494430 0.043742 30 6 0 -0.781230 10.861123 0.785598 31 6 0 -0.893298 10.436211 2.099748 32 1 0 3.996165 11.881734 6.090276 33 1 0 0.807170 12.628760 3.520595 34 1 0 0.900366 7.982364 5.329519 35 1 0 -2.211016 8.978554 4.143421 36 1 0 -2.733789 7.069897 8.960446 37 1 0 -1.020543 6.777218 10.485570 38 1 0 0.630986 5.740816 11.980028 39 1 0 3.191155 4.949474 8.608510 40 1 0 1.514322 5.970446 7.105668 41 1 0 1.960581 8.673581 2.420553 42 1 0 0.460203 10.807769 -0.986857 43 1 0 -1.568152 11.472149 0.357352 44 1 0 -0.941383 11.088191 4.835024 45 1 0 -0.252765 10.114984 6.145850 46 1 0 -0.488808 6.497083 3.635189 47 1 0 -2.263941 6.518205 3.637247 48 1 0 -1.370873 7.426658 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926377 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795452 0.000000 5 N 5.446429 3.885975 5.610348 2.851491 0.000000 6 N 5.936386 5.187849 6.199049 3.087219 1.350480 7 N 7.632561 5.329542 5.677008 4.513084 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383727 9 N 9.349360 12.699857 13.144100 9.012920 10.177770 10 C 7.217038 5.847250 6.185880 4.073113 2.083092 11 C 6.596621 4.021803 5.278183 3.824266 1.345771 12 C 4.088695 3.015636 5.833345 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879176 2.439746 3.848407 15 C 3.715606 3.808964 5.597709 2.963037 5.059023 16 C 1.737351 4.233433 7.162257 2.933081 4.267826 17 C 1.714705 6.345605 9.526642 4.978048 5.926464 18 C 2.543279 6.358555 8.776419 4.073327 5.346277 19 C 8.189046 11.583239 12.244467 7.978233 9.177928 20 C 3.982950 7.642466 9.473311 4.750201 6.058730 21 C 4.699424 8.734053 10.830309 6.072833 7.052426 22 C 6.073968 9.959525 11.626017 6.959852 7.963185 23 C 6.764815 10.225823 11.206180 6.764760 8.010561 24 C 6.297196 9.316564 9.900820 5.608234 7.150694 25 C 4.981853 7.997111 8.964117 4.470305 6.127110 26 C 5.267685 2.375001 3.626988 2.359587 3.018942 27 C 6.424919 3.624495 2.348469 2.650015 3.666276 28 C 7.595266 4.078340 1.344689 4.035676 4.684275 29 C 7.843592 3.617407 2.352822 4.949386 5.156983 30 C 6.931107 2.343744 3.610120 4.799675 4.716483 31 C 5.610749 1.354533 4.068748 3.687877 3.684020 32 H 8.004065 6.922258 6.827651 4.796022 3.125272 33 H 6.778795 3.415983 5.095985 4.316986 2.136106 34 H 4.101051 4.781559 5.739658 0.977851 3.246686 35 H 2.845503 2.292664 6.231234 3.357268 4.114677 36 H 2.448742 7.256441 10.606464 6.041848 6.850015 37 H 4.423624 8.745565 11.361476 6.575297 7.302176 38 H 6.770360 10.821824 12.674759 7.980902 8.810999 39 H 7.122470 9.755541 9.738042 5.796375 7.478873 40 H 4.926282 7.377177 7.954324 3.623157 5.631054 41 H 6.561191 4.513804 2.589675 2.250742 3.782266 42 H 8.877063 4.504802 2.597535 5.993738 6.126441 43 H 7.373272 2.555470 4.509985 5.769250 5.445819 44 H 4.151684 2.316258 6.157919 3.361806 2.072340 45 H 3.496628 3.845482 6.772847 2.721917 2.044253 46 H 4.208789 4.651895 5.471652 2.629844 5.188884 47 H 3.463752 4.389285 6.573069 3.945371 5.962497 48 H 4.611293 3.468070 4.882076 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443602 0.000000 9 N 9.191973 11.285774 7.632635 0.000000 10 C 1.321785 1.358185 5.746812 9.971490 0.000000 11 C 2.203600 1.322266 5.675256 11.354394 2.087132 12 C 2.434560 3.603242 3.376422 10.049540 3.473545 13 C 3.298539 4.421949 2.970838 10.012508 4.295788 14 C 4.611646 5.903356 2.477700 10.051607 5.733073 15 C 5.743412 6.944869 3.172310 10.365029 6.792023 16 C 4.715926 6.436304 1.304995 8.894184 5.989412 17 C 6.035491 8.042899 2.306719 7.760583 7.351293 18 C 5.249682 7.376244 1.378657 6.862566 6.556938 19 C 8.258406 10.409509 6.486787 1.163181 9.122543 20 C 5.640052 7.879827 2.462897 5.393198 6.865521 21 C 6.551579 8.803866 3.732643 4.832384 7.731848 22 C 7.276984 9.528784 4.877848 3.510261 8.350378 23 C 7.204003 9.418886 5.089921 2.592233 8.186496 24 C 6.382720 8.558210 4.252101 3.510965 7.368817 25 C 5.549503 7.751110 2.871180 4.833634 6.668323 26 C 4.025752 4.383104 4.427475 11.346582 4.661263 27 C 4.400402 4.501911 5.182644 11.510867 4.789647 28 C 5.486622 5.080461 6.532143 12.823985 5.638000 29 C 6.179197 5.532210 7.208577 13.916881 6.309589 30 C 5.919137 5.431489 6.690827 13.791371 6.212114 31 C 4.911356 4.876147 5.366192 12.572853 5.437277 32 H 2.101011 2.151116 6.367340 9.677880 1.081925 33 H 3.232455 2.149209 6.169128 12.297758 3.147015 34 H 3.259033 5.052394 1.909166 8.164059 4.405571 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905422 8.931128 3.350740 7.717315 8.204693 37 H 6.918038 9.122088 4.073498 5.635882 8.121072 38 H 8.106626 10.337693 5.835991 3.492965 9.147549 39 H 6.643642 8.709109 4.891969 3.494597 7.511312 40 H 5.140437 7.238467 2.525338 5.647573 6.237461 41 H 4.191285 4.574246 4.924599 10.701387 4.596535 42 H 7.127233 6.259271 8.281616 14.917958 7.135548 43 H 6.715955 6.098117 7.452817 14.705650 6.979613 44 H 3.262331 3.955783 4.086574 10.979609 4.118018 45 H 2.523949 4.187082 2.766766 9.224334 3.751689 46 H 5.647111 6.983146 2.990331 9.638429 6.682047 47 H 6.642247 7.932046 3.470389 10.546058 7.752097 48 H 6.087277 6.954633 4.179379 11.327154 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214226 4.789524 4.817904 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391914 8.972298 8.928730 8.920190 9.263474 20 C 7.398473 5.368953 5.283191 4.933639 5.478400 21 C 8.385258 6.411811 6.528685 6.146397 6.769185 22 C 9.267078 7.491998 7.595347 7.344708 7.885268 23 C 9.273066 7.683515 7.629577 7.543540 7.934341 24 C 8.390444 6.839737 6.598437 6.599147 6.872939 25 C 7.412178 5.641164 5.343150 5.237148 5.562526 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750013 3.587764 2.534549 3.622799 3.664442 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715140 5.089838 4.354474 5.125940 5.093825 30 C 4.373485 4.400055 3.851707 4.424454 4.634585 31 C 3.677642 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642811 33 H 1.081057 2.859020 3.599919 4.874420 5.924526 34 H 4.410024 2.664943 1.923682 2.471601 3.067171 35 H 4.907346 2.736546 2.168929 1.093389 2.154307 36 H 8.131571 5.747480 5.877200 4.951752 5.671774 37 H 8.624470 6.564721 6.820902 6.312939 7.046936 38 H 10.102354 8.352788 8.556922 8.275477 8.863713 39 H 8.642984 7.296943 6.939622 7.074876 7.214824 40 H 6.866426 5.154970 4.627405 4.613627 4.791185 41 H 4.043552 3.828278 2.726058 3.862697 3.817679 42 H 5.547868 6.138120 5.438361 6.176545 6.057199 43 H 5.015772 5.080937 4.701113 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732536 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291532 6.763583 27 C 4.872210 7.236516 6.551006 10.521232 7.366523 28 C 6.127006 8.529815 7.904013 11.855472 8.746310 29 C 6.579276 8.992528 8.553770 12.908693 9.547263 30 C 5.875335 8.224133 7.968030 12.731899 9.097779 31 C 4.534173 6.862471 6.616150 11.492463 7.770222 32 H 6.775210 7.952550 7.069756 8.922558 7.168489 33 H 5.731834 7.624317 7.225373 11.305253 8.091918 34 H 2.424963 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741548 2.729862 4.583108 2.163347 38 H 6.866514 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675948 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270167 9.754733 6.898844 42 H 7.643389 10.059172 9.630046 13.925763 10.617330 43 H 6.521598 8.786906 8.671810 13.628011 9.876389 44 H 3.380717 5.140495 5.009561 9.886036 6.131324 45 H 2.556096 3.926751 3.539929 8.133374 4.485727 46 H 2.767020 4.796517 4.187920 8.574013 5.084248 47 H 2.690501 4.482191 4.395345 9.435561 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032041 7.923379 6.713084 27 C 8.699050 9.606443 9.360526 8.138300 7.054103 28 C 10.082310 10.989712 10.719050 9.474673 8.415061 29 C 10.847273 11.854352 11.709783 10.519740 9.378705 30 C 10.332488 11.439687 11.458106 10.362616 9.132394 31 C 8.979034 10.110203 10.190367 9.147512 7.885491 32 H 7.943635 8.395262 8.128038 7.365054 6.854876 33 H 9.105253 10.071991 10.136100 9.237115 8.178812 34 H 5.104353 5.999798 5.847218 4.730690 3.536770 35 H 6.804395 8.074370 8.403292 7.546323 6.171300 36 H 2.932217 4.252797 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248793 9.041561 8.664539 7.390547 6.407669 42 H 11.924368 12.920357 12.746739 11.536002 10.416943 43 H 11.065024 12.224421 12.325615 11.275704 10.012773 44 H 7.095819 8.254554 8.567906 7.791590 6.555204 45 H 5.426065 6.526895 6.826058 6.107592 4.917580 46 H 6.441024 7.428546 7.307741 6.150735 4.920198 47 H 6.779442 7.936113 8.091527 7.126722 5.814434 48 H 7.832109 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629899 5.619062 6.440072 7.202243 7.211433 33 H 3.172078 3.703039 4.116872 4.106657 3.623226 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312808 9.601027 10.033283 9.220305 37 H 8.340944 9.144514 10.515104 11.166613 10.527346 38 H 10.056286 10.630402 12.016022 12.851382 12.390608 39 H 8.145700 8.175633 9.457354 10.594629 10.579480 40 H 5.894188 6.118572 7.456560 8.468917 8.314540 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437674 46 H 3.324185 3.653527 4.732290 5.436890 5.220204 47 H 4.007457 4.726535 5.637323 5.957367 5.402895 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474620 0.000000 33 H 3.117318 4.163051 0.000000 34 H 4.435089 5.036646 4.986972 0.000000 35 H 2.835092 7.123748 4.777171 3.475618 0.000000 36 H 7.860576 8.756936 8.545837 5.217596 5.207685 37 H 9.150215 8.398931 9.278575 5.632684 6.818061 38 H 11.044913 9.150108 10.910400 7.023273 8.942725 39 H 9.441982 7.419284 9.515341 5.019753 8.084179 40 H 7.127336 6.491062 7.595128 2.753082 5.630432 41 H 3.369629 5.282301 4.264257 3.172368 4.523660 42 H 3.390745 7.983874 4.873758 6.933488 6.066399 43 H 2.136478 7.999737 4.121409 6.557029 4.578822 44 H 2.812317 5.156041 2.675541 3.644547 2.557508 45 H 4.109065 4.601946 3.786093 2.558159 3.022572 46 H 4.247107 7.425422 6.268186 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887866 5.748528 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312331 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302778 4.960081 4.306718 0.000000 40 H 4.763973 4.301182 4.959073 2.472385 0.000000 41 H 8.208478 8.804987 10.087244 7.326261 5.427374 42 H 11.096040 12.249675 13.922761 11.569304 9.486823 43 H 9.734051 11.176898 13.144237 11.544605 9.236349 44 H 6.031459 7.107702 9.061889 8.306679 6.113724 45 H 4.832182 5.528411 7.345202 6.678906 4.606631 46 H 5.807445 6.876695 8.453533 6.377393 4.041547 47 H 5.372297 6.965103 8.864927 7.545359 5.158028 48 H 6.703050 8.112080 9.924215 8.087383 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994780 4.537599 0.000000 45 H 4.566660 7.201652 6.089240 1.771889 0.000000 46 H 3.494566 6.391083 6.054790 4.766833 4.410028 47 H 4.896180 6.870492 5.981922 4.905976 4.824390 48 H 3.557188 5.128727 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846145025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3555 3343. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2946 2830. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000061 0.000000640 0.000000232 2 9 0.000000292 0.000001048 0.000000635 3 9 -0.000000372 0.000000432 -0.000000075 4 8 -0.000000121 -0.000000012 -0.000000186 5 7 0.000000656 -0.000000009 0.000000257 6 7 0.000000789 -0.000000636 0.000000342 7 7 0.000000781 -0.000000479 0.000000397 8 7 -0.000000244 0.000000028 -0.000000068 9 7 -0.000000482 -0.000001962 -0.000001147 10 6 0.000000839 -0.000000747 0.000000307 11 6 0.000000870 0.000000007 0.000000528 12 6 0.000000425 0.000000079 0.000000363 13 6 0.000000092 0.000000387 0.000000138 14 6 -0.000000157 0.000000582 0.000000158 15 6 -0.000000550 0.000000763 -0.000000056 16 6 -0.000000078 0.000000405 0.000000042 17 6 0.000000006 0.000000219 0.000000006 18 6 -0.000000112 -0.000000147 -0.000000043 19 6 -0.000000126 -0.000001827 -0.000000705 20 6 -0.000000203 -0.000000488 -0.000000309 21 6 -0.000000075 -0.000000647 -0.000000454 22 6 -0.000000215 -0.000001001 -0.000000500 23 6 -0.000000457 -0.000001200 -0.000000801 24 6 -0.000000467 -0.000001085 -0.000000924 25 6 -0.000000435 -0.000000714 -0.000000514 26 6 0.000000023 0.000000528 0.000000236 27 6 -0.000000150 0.000000384 0.000000019 28 6 -0.000000202 0.000000556 0.000000150 29 6 -0.000000047 0.000000938 0.000000324 30 6 0.000000126 0.000001088 0.000000481 31 6 0.000000124 0.000000899 0.000000477 32 1 0.000000936 -0.000001041 0.000000203 33 1 0.000000869 0.000000189 0.000000700 34 1 -0.000000179 -0.000000146 -0.000000070 35 1 -0.000000031 0.000000892 0.000000336 36 1 0.000000016 0.000000175 0.000000083 37 1 0.000000090 -0.000000494 -0.000000151 38 1 -0.000000005 -0.000001190 -0.000000475 39 1 -0.000000567 -0.000001308 -0.000000891 40 1 -0.000000490 -0.000000606 -0.000000558 41 1 -0.000000282 0.000000116 -0.000000148 42 1 -0.000000086 0.000001070 0.000000384 43 1 0.000000214 0.000001361 0.000000706 44 1 0.000000590 0.000000437 0.000000541 45 1 0.000000475 0.000000046 0.000000375 46 1 -0.000000714 0.000000530 -0.000000266 47 1 -0.000000710 0.000000972 -0.000000074 48 1 -0.000000597 0.000000967 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001962 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000044 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= -2.73D-11 DEPred=-7.64D-12 R= 3.57D+00 Trust test= 3.57D+00 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00193 0.00268 0.00302 0.00394 0.00455 Eigenvalues --- 0.00803 0.00948 0.01248 0.01426 0.01629 Eigenvalues --- 0.01797 0.01922 0.02043 0.02068 0.02081 Eigenvalues --- 0.02128 0.02142 0.02162 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02247 0.02254 0.02269 0.02300 0.02404 Eigenvalues --- 0.02480 0.02489 0.03105 0.04630 0.04639 Eigenvalues --- 0.04917 0.05103 0.05457 0.05541 0.05583 Eigenvalues --- 0.05730 0.06039 0.06524 0.06707 0.07143 Eigenvalues --- 0.07410 0.08535 0.08578 0.09883 0.12608 Eigenvalues --- 0.15066 0.15525 0.15829 0.15887 0.15954 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16020 0.16123 0.16194 0.16893 0.18540 Eigenvalues --- 0.18969 0.19278 0.20788 0.22002 0.22117 Eigenvalues --- 0.22311 0.22944 0.22997 0.23348 0.23788 Eigenvalues --- 0.23979 0.24574 0.24770 0.24825 0.24972 Eigenvalues --- 0.25074 0.25119 0.25817 0.26179 0.26563 Eigenvalues --- 0.27354 0.29181 0.29433 0.29469 0.31087 Eigenvalues --- 0.32439 0.33490 0.34440 0.34488 0.34524 Eigenvalues --- 0.34603 0.34687 0.34816 0.35286 0.35353 Eigenvalues --- 0.35416 0.35440 0.35476 0.35491 0.35600 Eigenvalues --- 0.35700 0.35965 0.36080 0.36387 0.36973 Eigenvalues --- 0.39661 0.40490 0.41099 0.41886 0.42343 Eigenvalues --- 0.42883 0.44157 0.45364 0.45717 0.46510 Eigenvalues --- 0.46736 0.46826 0.47494 0.47546 0.47780 Eigenvalues --- 0.47982 0.48339 0.49136 0.50910 0.51475 Eigenvalues --- 0.52336 0.53790 0.54141 0.56084 0.59225 Eigenvalues --- 0.63777 0.67594 1.26151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.58006169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93458325D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.551600D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965423 7.979018 6.698545 2 9 0 -1.994853 10.816551 2.790159 3 9 0 2.389862 9.347523 -0.042765 4 8 0 1.083865 8.428609 4.478998 5 7 0 1.111212 11.213439 5.091373 6 7 0 2.123739 10.940279 5.942237 7 7 0 2.684197 12.647524 4.567209 8 7 0 -0.489076 7.380158 6.492149 9 7 0 3.766010 4.200562 11.973163 10 6 0 3.039594 11.825033 5.587928 11 6 0 1.462955 12.228921 4.281328 12 6 0 -0.109885 10.438921 5.113594 13 6 0 -0.053384 9.196319 4.181821 14 6 0 -1.352368 8.343987 4.379152 15 6 0 -1.368967 7.118748 3.455543 16 6 0 -1.474966 7.895318 5.809769 17 6 0 -2.183585 7.277633 8.053906 18 6 0 -0.863875 7.030633 7.772014 19 6 0 2.981151 4.682654 11.262830 20 6 0 0.123825 6.434239 8.682000 21 6 0 -0.110417 6.363718 10.063712 22 6 0 0.820142 5.787997 10.913047 23 6 0 2.016446 5.274516 10.390343 24 6 0 2.266059 5.346384 9.012739 25 6 0 1.325709 5.921507 8.172204 26 6 0 0.070947 9.646302 2.730034 27 6 0 1.187498 9.285904 1.973626 28 6 0 1.301719 9.710973 0.658688 29 6 0 0.337331 10.494435 0.043745 30 6 0 -0.781226 10.861122 0.785599 31 6 0 -0.893295 10.436207 2.099748 32 1 0 3.996156 11.881762 6.090255 33 1 0 0.807126 12.628787 3.520618 34 1 0 0.900371 7.982361 5.329519 35 1 0 -2.211011 8.978542 4.143414 36 1 0 -2.733781 7.069913 8.960450 37 1 0 -1.020499 6.777305 10.485579 38 1 0 0.631024 5.740893 11.980039 39 1 0 3.191108 4.949373 8.608498 40 1 0 1.514281 5.970357 7.105656 41 1 0 1.960592 8.673591 2.420558 42 1 0 0.460212 10.807775 -0.986853 43 1 0 -1.568150 11.472144 0.357352 44 1 0 -0.941393 11.088179 4.835029 45 1 0 -0.252763 10.114977 6.145852 46 1 0 -0.488793 6.497077 3.635192 47 1 0 -2.263925 6.518193 3.637242 48 1 0 -1.370855 7.426647 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926367 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639531 4.246522 4.795453 0.000000 5 N 5.446415 3.885969 5.610343 2.851496 0.000000 6 N 5.936382 5.187842 6.199027 3.087214 1.350480 7 N 7.632545 5.329529 5.677014 4.513102 2.192174 8 N 2.556075 5.270759 7.407018 2.761552 4.383736 9 N 9.349359 12.699860 13.144106 9.012924 10.177791 10 C 7.217030 5.847239 6.185863 4.073120 2.083091 11 C 6.596601 4.021793 5.278199 3.824285 1.345771 12 C 4.088679 3.015636 5.833345 2.422624 1.446184 13 C 4.036792 2.886378 4.882565 1.403933 2.500469 14 C 2.848637 3.008531 5.879177 2.439746 3.848407 15 C 3.715615 3.808966 5.597713 2.963035 5.059024 16 C 1.737351 4.233430 7.162258 2.933081 4.267826 17 C 1.714705 6.345597 9.526643 4.978046 5.926454 18 C 2.543279 6.358551 8.776420 4.073326 5.346277 19 C 8.189045 11.583242 12.244472 7.978237 9.177947 20 C 3.982949 7.642464 9.473313 4.750202 6.058737 21 C 4.699425 8.734037 10.830298 6.072818 7.052399 22 C 6.073969 9.959512 11.626008 6.959840 7.963167 23 C 6.764814 10.225824 11.206184 6.764762 8.010576 24 C 6.297194 9.316577 9.900838 5.608253 7.150742 25 C 4.981850 7.997125 8.964135 4.470326 6.127158 26 C 5.267681 2.375001 3.626988 2.359587 3.018939 27 C 6.424917 3.624495 2.348469 2.650015 3.666273 28 C 7.595264 4.078340 1.344689 4.035676 4.684270 29 C 7.843588 3.617407 2.352822 4.949386 5.156977 30 C 6.931102 2.343744 3.610120 4.799675 4.716476 31 C 5.610742 1.354533 4.068748 3.687877 3.684014 32 H 8.004062 6.922247 6.827626 4.796025 3.125272 33 H 6.778768 3.415971 5.096022 4.317010 2.136106 34 H 4.101049 4.781559 5.739658 0.977851 3.246695 35 H 2.845502 2.292663 6.231233 3.357268 4.114676 36 H 2.448743 7.256432 10.606465 6.041845 6.850003 37 H 4.423626 8.745534 11.361452 6.575269 7.302118 38 H 6.770362 10.821804 12.674742 7.980883 8.810962 39 H 7.122467 9.755565 9.738073 5.796407 7.478948 40 H 4.926277 7.377204 7.954357 3.623202 5.631137 41 H 6.561191 4.513805 2.589674 2.250743 3.782265 42 H 8.877060 4.504802 2.597535 5.993739 6.126434 43 H 7.373265 2.555470 4.509985 5.769250 5.445811 44 H 4.151659 2.316259 6.157922 3.361806 2.072339 45 H 3.496614 3.845486 6.772845 2.721915 2.044254 46 H 4.208798 4.651899 5.471660 2.629843 5.188887 47 H 3.463768 4.389286 6.573073 3.945369 5.962498 48 H 4.611301 3.468075 4.882077 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450131 6.443617 0.000000 9 N 9.192002 11.285816 7.632635 0.000000 10 C 1.321785 1.358185 5.746829 9.971533 0.000000 11 C 2.203600 1.322266 5.675267 11.354424 2.087132 12 C 2.434560 3.603242 3.376423 10.049546 3.473545 13 C 3.298534 4.421956 2.970839 10.012511 4.295787 14 C 4.611647 5.903359 2.477700 10.051606 5.733075 15 C 5.743408 6.944876 3.172305 10.365020 6.792025 16 C 4.715932 6.436308 1.304995 8.894183 5.989418 17 C 6.035491 8.042890 2.306719 7.760582 7.351292 18 C 5.249691 7.376250 1.378657 6.862565 6.556949 19 C 8.258435 10.409548 6.486787 1.163181 9.122583 20 C 5.640067 7.879843 2.462896 5.393198 6.865541 21 C 6.551558 8.803842 3.732639 4.832384 7.731829 22 C 7.276972 9.528771 4.877845 3.510262 8.350369 23 C 7.204028 9.418919 5.089920 2.592233 8.186531 24 C 6.382781 8.558284 4.252103 3.510965 7.368893 25 C 5.549565 7.751179 2.871183 4.833634 6.668396 26 C 4.025739 4.383106 4.427476 11.346586 4.661254 27 C 4.400383 4.501918 5.182646 11.510872 4.789636 28 C 5.486601 5.080463 6.532145 12.823990 5.637984 29 C 6.179178 5.532205 7.208578 13.916886 6.309571 30 C 5.919122 5.431479 6.690828 13.791375 6.212098 31 C 4.911344 4.876139 5.366192 12.572856 5.437265 32 H 2.101011 2.151116 6.367359 9.677934 1.081925 33 H 3.232455 2.149209 6.169136 12.297784 3.147015 34 H 3.259038 5.052415 1.909168 8.164062 4.405585 35 H 5.086672 6.132218 3.322115 10.948007 6.144753 36 H 6.905421 8.931114 3.350740 7.717312 8.204689 37 H 6.917987 9.122025 4.073490 5.635884 8.121016 38 H 8.106594 10.337656 5.835987 3.492965 9.147516 39 H 6.643732 8.709220 4.891974 3.494596 7.511425 40 H 5.140535 7.238575 2.525346 5.647574 6.237572 41 H 4.191266 4.574260 4.924602 10.701392 4.596528 42 H 7.127213 6.259264 8.281617 14.917962 7.135529 43 H 6.715941 6.098103 7.452817 14.705653 6.979596 44 H 3.262333 3.955779 4.086570 10.979612 4.118017 45 H 2.523955 4.187081 2.766767 9.224337 3.751691 46 H 5.647107 6.983160 2.990324 9.638418 6.682051 47 H 6.642247 7.932052 3.470385 10.546048 7.752099 48 H 6.087269 6.954638 4.179374 11.327145 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392029 1.554173 0.000000 14 C 4.798784 2.543996 1.566131 0.000000 15 C 5.900473 3.918925 2.564087 1.534452 0.000000 16 C 5.454139 2.969516 2.522640 1.504326 2.481265 17 C 7.214211 4.789510 4.817899 3.915590 4.672664 18 C 6.679912 4.387725 4.270430 3.670836 4.346815 19 C 10.391941 8.972303 8.928733 8.920189 9.263466 20 C 7.398481 5.368950 5.283190 4.933638 5.478397 21 C 8.385229 6.411782 6.528669 6.146391 6.769188 22 C 9.267060 7.491976 7.595335 7.344703 7.885268 23 C 9.273088 7.683518 7.629579 7.543539 7.934334 24 C 8.390503 6.839764 6.598453 6.599149 6.872926 25 C 7.412234 5.641193 5.343168 5.237151 5.562513 26 C 3.318753 2.518393 1.525001 2.537999 2.998041 27 C 3.750029 3.587763 2.534549 3.622800 3.664445 28 C 4.414700 4.729557 3.809677 4.770187 4.655598 29 C 4.715144 5.089838 4.354474 5.125941 5.093828 30 C 4.373482 4.400056 3.851707 4.424454 4.634588 31 C 3.677639 3.114001 2.564722 3.127909 3.615243 32 H 3.132067 4.460407 5.220393 6.637050 7.642811 33 H 1.081057 2.859019 3.599931 4.874423 5.924538 34 H 4.410043 2.664944 1.923682 2.471600 3.067166 35 H 4.907343 2.736547 2.168930 1.093389 2.154307 36 H 8.131552 5.747465 5.877195 4.951753 5.671781 37 H 8.624406 6.564669 6.820872 6.312929 7.046943 38 H 10.102315 8.352753 8.556902 8.275471 8.863716 39 H 8.643074 7.296989 6.939651 7.074882 7.214805 40 H 6.866519 5.155026 4.627441 4.613634 4.791163 41 H 4.043573 3.828277 2.726058 3.862698 3.817682 42 H 5.547872 6.138120 5.438361 6.176545 6.057203 43 H 5.015765 5.080937 4.701112 5.099686 5.347011 44 H 2.718228 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732538 4.178644 46 H 6.089405 4.226982 2.788242 2.170327 1.092454 47 H 6.849591 4.710798 3.515027 2.171380 1.092991 48 H 5.882599 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433070 0.000000 18 C 2.229690 1.371898 0.000000 19 C 7.740419 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206887 4.270345 1.429053 2.800965 24 C 5.545390 4.944534 3.764649 2.452510 2.425280 25 C 4.161828 3.764069 2.486884 3.718497 1.402609 26 C 3.865302 6.247969 5.756490 10.291535 6.763582 27 C 4.872210 7.236515 6.551006 10.521236 7.366524 28 C 6.127007 8.529814 7.904013 11.855476 8.746311 29 C 6.579275 8.992525 8.553769 12.908697 9.547263 30 C 5.875334 8.224128 7.968028 12.731902 9.097778 31 C 4.534171 6.862465 6.616147 11.492466 7.770220 32 H 6.775219 7.952554 7.069772 8.922607 7.168514 33 H 5.731831 7.624296 7.225368 11.305276 8.091921 34 H 2.424963 4.174891 3.159768 7.100838 3.773438 35 H 2.119404 4.264480 4.333112 9.803025 5.702956 36 H 3.491805 1.080595 2.215958 6.607602 2.940668 37 H 4.829047 2.741556 2.729861 4.583110 2.163346 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187385 5.883510 4.634031 2.675948 3.408586 40 H 3.784230 4.035141 2.687721 4.592602 2.152537 41 H 4.888305 7.131445 6.270168 9.754737 6.898846 42 H 7.643389 10.059169 9.630045 13.925767 10.617330 43 H 6.521596 8.786901 8.671807 13.628014 9.876388 44 H 3.380707 5.140474 5.009548 9.886038 6.131316 45 H 2.556094 3.926737 3.539921 8.133376 4.485722 46 H 2.767020 4.796522 4.187919 8.574002 5.084243 47 H 2.690502 4.482201 4.395347 9.435552 5.581934 48 H 3.436352 5.706920 5.403328 10.241732 6.526337 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790547 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036857 9.077968 9.032043 7.923395 6.713102 27 C 8.699037 9.606433 9.360529 8.138318 7.054121 28 C 10.082297 10.989701 10.719053 9.474690 8.415078 29 C 10.847259 11.854341 11.709785 10.519756 9.378721 30 C 10.332473 11.439676 11.458108 10.362631 9.132409 31 C 8.979019 10.110191 10.190368 9.147527 7.885506 32 H 7.943621 8.395258 8.128081 7.365142 6.854957 33 H 9.105221 10.071970 10.136117 9.237168 8.178862 34 H 5.104339 5.999788 5.847220 4.730707 3.536791 35 H 6.804390 8.074367 8.403292 7.546327 6.171304 36 H 2.932223 4.252800 5.275670 5.288826 4.291810 37 H 1.085023 2.132937 3.389761 3.875340 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248781 9.041552 8.664543 7.390566 6.407689 42 H 11.924355 12.920346 12.746741 11.536018 10.416958 43 H 11.065009 12.224408 12.325616 11.275718 10.012787 44 H 7.095786 8.254529 8.567905 7.791612 6.555226 45 H 5.426033 6.526870 6.826058 6.107617 4.917608 46 H 6.441026 7.428545 7.307732 6.150716 4.920180 47 H 6.779453 7.936120 8.091520 7.126701 5.814412 48 H 7.832109 8.935125 8.935174 7.822330 6.540115 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629887 5.619046 6.440049 7.202220 7.211413 33 H 3.172097 3.703071 4.116905 4.106680 3.623236 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059572 4.106497 36 H 7.302217 8.312807 9.601026 10.033280 9.220300 37 H 8.340915 9.144488 10.515079 11.166586 10.527318 38 H 10.056266 10.630384 12.016004 12.851363 12.390588 39 H 8.145728 8.175664 9.457384 10.594657 10.579507 40 H 5.894221 6.118608 7.456593 8.468948 8.314568 41 H 2.147720 1.082751 2.148129 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994404 4.058952 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324190 3.653534 4.732297 5.436897 5.220209 47 H 4.007458 4.726538 5.637326 5.957370 5.402896 48 H 2.666446 3.192165 3.926551 4.232583 3.843514 31 32 33 34 35 31 C 0.000000 32 H 6.474605 0.000000 33 H 3.117324 4.163051 0.000000 34 H 4.435089 5.036659 4.986992 0.000000 35 H 2.835090 7.123750 4.777166 3.475618 0.000000 36 H 7.860570 8.756938 8.545810 5.217594 5.207686 37 H 9.150186 8.398879 9.278509 5.632660 6.818051 38 H 11.044893 9.150078 10.910357 7.023257 8.942719 39 H 9.442008 7.419411 9.515424 5.019781 8.084186 40 H 7.127366 6.491182 7.595212 2.753127 5.630440 41 H 3.369629 5.282288 4.264293 3.172369 4.523660 42 H 3.390745 7.983847 4.873780 6.933488 6.066397 43 H 2.136478 7.999717 4.121409 6.557029 4.578820 44 H 2.812319 5.156041 2.675531 3.644547 2.557505 45 H 4.109067 4.601949 3.786088 2.558158 3.022578 46 H 4.247111 7.425425 6.268206 2.646996 3.063004 47 H 4.426437 8.600800 6.839906 3.875611 2.512434 48 H 3.062677 7.887861 5.748542 3.742687 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312352 0.000000 38 H 4.712337 2.456642 0.000000 39 H 6.302767 4.960081 4.306718 0.000000 40 H 4.763960 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804963 10.087227 7.326293 5.427413 42 H 11.096038 12.249649 13.922742 11.569332 9.486853 43 H 9.734045 11.176869 13.144217 11.544630 9.236376 44 H 6.031436 7.107644 9.061850 8.306719 6.113770 45 H 4.832165 5.528354 7.345163 6.678948 4.606685 46 H 5.807451 6.876703 8.453536 6.377369 4.041517 47 H 5.372310 6.965125 8.864941 7.545328 5.157990 48 H 6.703058 8.112084 9.924217 8.087367 5.702722 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994784 4.537603 0.000000 45 H 4.566657 7.201652 6.089243 1.771889 0.000000 46 H 3.494572 6.391090 6.054795 4.766831 4.410026 47 H 4.896183 6.870494 5.981923 4.905971 4.824392 48 H 3.557188 5.128730 4.539440 4.414295 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722097 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843145923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1396 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2459 1406. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000030 0.000000586 0.000000340 2 9 0.000000357 0.000001034 0.000000611 3 9 -0.000000312 0.000000397 -0.000000100 4 8 -0.000000075 -0.000000059 -0.000000138 5 7 0.000000634 -0.000000222 0.000000522 6 7 0.000000558 -0.000000441 0.000000181 7 7 0.000001183 -0.000000413 0.000000460 8 7 -0.000000153 0.000000059 -0.000000196 9 7 -0.000000426 -0.000002002 -0.000001096 10 6 0.000000800 -0.000000719 0.000000247 11 6 0.000000701 -0.000000214 0.000000557 12 6 0.000000578 0.000000215 0.000000320 13 6 -0.000000008 0.000000373 0.000000179 14 6 -0.000000160 0.000000527 0.000000118 15 6 -0.000000606 0.000000834 -0.000000051 16 6 -0.000000147 0.000000404 0.000000135 17 6 -0.000000106 0.000000247 0.000000001 18 6 -0.000000156 -0.000000091 -0.000000108 19 6 -0.000000488 -0.000001577 -0.000001037 20 6 -0.000000188 -0.000000490 -0.000000413 21 6 -0.000000070 -0.000000703 -0.000000271 22 6 -0.000000064 -0.000001107 -0.000000537 23 6 -0.000000265 -0.000001315 -0.000000693 24 6 -0.000000441 -0.000001096 -0.000000632 25 6 -0.000000363 -0.000000697 -0.000000556 26 6 0.000000014 0.000000520 0.000000197 27 6 -0.000000157 0.000000354 0.000000068 28 6 -0.000000276 0.000000627 0.000000086 29 6 -0.000000023 0.000000909 0.000000329 30 6 0.000000098 0.000001072 0.000000594 31 6 0.000000075 0.000000929 0.000000414 32 1 0.000000923 -0.000001041 0.000000195 33 1 0.000000832 0.000000265 0.000000616 34 1 -0.000000162 -0.000000130 -0.000000101 35 1 -0.000000001 0.000000899 0.000000347 36 1 -0.000000039 0.000000180 0.000000061 37 1 0.000000063 -0.000000548 -0.000000149 38 1 -0.000000052 -0.000001205 -0.000000530 39 1 -0.000000593 -0.000001241 -0.000000912 40 1 -0.000000459 -0.000000578 -0.000000554 41 1 -0.000000289 0.000000103 -0.000000127 42 1 -0.000000087 0.000001075 0.000000377 43 1 0.000000227 0.000001362 0.000000697 44 1 0.000000595 0.000000432 0.000000609 45 1 0.000000469 0.000000044 0.000000303 46 1 -0.000000687 0.000000526 -0.000000254 47 1 -0.000000690 0.000000968 -0.000000085 48 1 -0.000000596 0.000000948 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002002 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000042 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= 9.09D-13 DEPred=-1.55D-11 R=-5.86D-02 Trust test=-5.86D-02 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00195 0.00255 0.00307 0.00397 0.00490 Eigenvalues --- 0.00797 0.00943 0.01225 0.01434 0.01627 Eigenvalues --- 0.01798 0.01922 0.02042 0.02068 0.02079 Eigenvalues --- 0.02129 0.02141 0.02162 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02246 0.02253 0.02268 0.02300 0.02402 Eigenvalues --- 0.02481 0.02489 0.03099 0.04623 0.04640 Eigenvalues --- 0.04881 0.05102 0.05464 0.05542 0.05580 Eigenvalues --- 0.05763 0.06025 0.06492 0.06707 0.07147 Eigenvalues --- 0.07412 0.08530 0.08580 0.09863 0.12608 Eigenvalues --- 0.15054 0.15515 0.15816 0.15891 0.15953 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16020 0.16121 0.16198 0.16903 0.18509 Eigenvalues --- 0.18939 0.19285 0.20733 0.21995 0.22079 Eigenvalues --- 0.22247 0.22910 0.22980 0.23358 0.23790 Eigenvalues --- 0.23978 0.24553 0.24764 0.24825 0.24974 Eigenvalues --- 0.25072 0.25120 0.25821 0.26179 0.26549 Eigenvalues --- 0.27347 0.29185 0.29454 0.29470 0.31096 Eigenvalues --- 0.32413 0.33499 0.34424 0.34480 0.34521 Eigenvalues --- 0.34584 0.34687 0.34815 0.35278 0.35350 Eigenvalues --- 0.35415 0.35441 0.35475 0.35491 0.35596 Eigenvalues --- 0.35696 0.35965 0.36086 0.36375 0.36980 Eigenvalues --- 0.39653 0.40475 0.41022 0.41866 0.42344 Eigenvalues --- 0.42860 0.44125 0.45357 0.45686 0.46511 Eigenvalues --- 0.46713 0.46823 0.47493 0.47558 0.47773 Eigenvalues --- 0.47984 0.48339 0.49112 0.50877 0.51418 Eigenvalues --- 0.52265 0.53769 0.54133 0.56101 0.59220 Eigenvalues --- 0.63815 0.67553 1.26114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.82579465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95058885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 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1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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=-1.713136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979009 6.698545 2 9 0 -1.994853 10.816561 2.790160 3 9 0 2.389847 9.347507 -0.042772 4 8 0 1.083859 8.428609 4.478996 5 7 0 1.111223 11.213432 5.091374 6 7 0 2.123737 10.940272 5.942253 7 7 0 2.684232 12.647488 4.567204 8 7 0 -0.489079 7.380168 6.492153 9 7 0 3.766023 4.200588 11.973165 10 6 0 3.039607 11.825009 5.587941 11 6 0 1.462988 12.228896 4.281317 12 6 0 -0.109882 10.438926 5.113591 13 6 0 -0.053388 9.196322 4.181821 14 6 0 -1.352375 8.343996 4.379156 15 6 0 -1.368982 7.118757 3.455545 16 6 0 -1.474971 7.895324 5.809772 17 6 0 -2.183591 7.277623 8.053904 18 6 0 -0.863879 7.030632 7.772014 19 6 0 2.981161 4.682674 11.262831 20 6 0 0.123824 6.434242 8.682001 21 6 0 -0.110440 6.363672 10.063706 22 6 0 0.820122 5.787957 10.913041 23 6 0 2.016452 5.274530 10.390344 24 6 0 2.266087 5.346445 9.012747 25 6 0 1.325734 5.921562 8.172211 26 6 0 0.070942 9.646302 2.730033 27 6 0 1.187489 9.285897 1.973622 28 6 0 1.301708 9.710964 0.658683 29 6 0 0.337323 10.494430 0.043741 30 6 0 -0.781231 10.861123 0.785598 31 6 0 -0.893298 10.436211 2.099748 32 1 0 3.996165 11.881733 6.090278 33 1 0 0.807172 12.628759 3.520593 34 1 0 0.900366 7.982365 5.329519 35 1 0 -2.211016 8.978554 4.143421 36 1 0 -2.733789 7.069897 8.960446 37 1 0 -1.020544 6.777215 10.485570 38 1 0 0.630985 5.740814 11.980028 39 1 0 3.191156 4.949476 8.608511 40 1 0 1.514324 5.970448 7.105668 41 1 0 1.960581 8.673581 2.420553 42 1 0 0.460203 10.807768 -0.986857 43 1 0 -1.568152 11.472149 0.357352 44 1 0 -0.941383 11.088191 4.835024 45 1 0 -0.252766 10.114985 6.145850 46 1 0 -0.488808 6.497083 3.635189 47 1 0 -2.263941 6.518205 3.637247 48 1 0 -1.370874 7.426658 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926377 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795452 0.000000 5 N 5.446429 3.885975 5.610348 2.851490 0.000000 6 N 5.936385 5.187849 6.199051 3.087219 1.350480 7 N 7.632561 5.329542 5.677008 4.513083 2.192174 8 N 2.556075 5.270759 7.407015 2.761551 4.383727 9 N 9.349360 12.699857 13.144101 9.012920 10.177770 10 C 7.217037 5.847250 6.185881 4.073113 2.083091 11 C 6.596621 4.021804 5.278183 3.824265 1.345771 12 C 4.088695 3.015636 5.833346 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879175 2.439746 3.848407 15 C 3.715606 3.808964 5.597709 2.963038 5.059023 16 C 1.737351 4.233433 7.162257 2.933081 4.267825 17 C 1.714705 6.345605 9.526642 4.978048 5.926464 18 C 2.543279 6.358555 8.776419 4.073327 5.346276 19 C 8.189046 11.583240 12.244467 7.978233 9.177927 20 C 3.982950 7.642467 9.473311 4.750201 6.058730 21 C 4.699424 8.734054 10.830309 6.072833 7.052426 22 C 6.073968 9.959525 11.626017 6.959852 7.963186 23 C 6.764815 10.225824 11.206180 6.764760 8.010560 24 C 6.297196 9.316564 9.900819 5.608234 7.150693 25 C 4.981853 7.997111 8.964116 4.470305 6.127108 26 C 5.267685 2.375001 3.626988 2.359587 3.018943 27 C 6.424919 3.624495 2.348469 2.650015 3.666276 28 C 7.595266 4.078340 1.344689 4.035676 4.684276 29 C 7.843591 3.617407 2.352822 4.949386 5.156984 30 C 6.931107 2.343744 3.610120 4.799675 4.716483 31 C 5.610749 1.354533 4.068748 3.687877 3.684020 32 H 8.004064 6.922259 6.827654 4.796022 3.125272 33 H 6.778796 3.415983 5.095983 4.316984 2.136106 34 H 4.101051 4.781559 5.739658 0.977851 3.246686 35 H 2.845503 2.292665 6.231234 3.357268 4.114677 36 H 2.448742 7.256441 10.606464 6.041848 6.850015 37 H 4.423623 8.745565 11.361476 6.575298 7.302177 38 H 6.770360 10.821825 12.674760 7.980903 8.811000 39 H 7.122470 9.755541 9.738042 5.796374 7.478871 40 H 4.926282 7.377177 7.954323 3.623156 5.631052 41 H 6.561190 4.513804 2.589675 2.250742 3.782266 42 H 8.877063 4.504802 2.597535 5.993738 6.126442 43 H 7.373272 2.555470 4.509985 5.769250 5.445819 44 H 4.151685 2.316257 6.157919 3.361806 2.072340 45 H 3.496628 3.845482 6.772848 2.721917 2.044253 46 H 4.208789 4.651895 5.471652 2.629845 5.188884 47 H 3.463752 4.389285 6.573069 3.945371 5.962497 48 H 4.611293 3.468070 4.882075 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191972 11.285772 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971488 0.000000 11 C 2.203600 1.322266 5.675256 11.354393 2.087132 12 C 2.434559 3.603242 3.376422 10.049540 3.473545 13 C 3.298539 4.421949 2.970838 10.012508 4.295788 14 C 4.611646 5.903355 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172310 10.365029 6.792023 16 C 4.715926 6.436304 1.304995 8.894184 5.989411 17 C 6.035490 8.042899 2.306719 7.760583 7.351292 18 C 5.249681 7.376243 1.378657 6.862566 6.556937 19 C 8.258406 10.409508 6.486788 1.163181 9.122541 20 C 5.640051 7.879827 2.462897 5.393198 6.865520 21 C 6.551579 8.803867 3.732643 4.832384 7.731848 22 C 7.276984 9.528784 4.877848 3.510261 8.350378 23 C 7.204003 9.418885 5.089921 2.592233 8.186495 24 C 6.382718 8.558208 4.252101 3.510965 7.368814 25 C 5.549502 7.751108 2.871179 4.833634 6.668321 26 C 4.025753 4.383104 4.427475 11.346582 4.661263 27 C 4.400403 4.501911 5.182644 11.510868 4.789648 28 C 5.486624 5.080461 6.532143 12.823985 5.638001 29 C 6.179198 5.532211 7.208577 13.916881 6.309590 30 C 5.919138 5.431490 6.690827 13.791371 6.212115 31 C 4.911357 4.876147 5.366192 12.572853 5.437278 32 H 2.101011 2.151116 6.367339 9.677878 1.081925 33 H 3.232455 2.149209 6.169128 12.297757 3.147015 34 H 3.259033 5.052394 1.909166 8.164059 4.405571 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905421 8.931128 3.350740 7.717316 8.204693 37 H 6.918039 9.122090 4.073498 5.635882 8.121073 38 H 8.106626 10.337694 5.835992 3.492965 9.147550 39 H 6.643639 8.709105 4.891969 3.494597 7.511309 40 H 5.140435 7.238463 2.525338 5.647573 6.237457 41 H 4.191286 4.574246 4.924599 10.701387 4.596536 42 H 7.127235 6.259271 8.281616 14.917958 7.135550 43 H 6.715955 6.098118 7.452818 14.705650 6.979614 44 H 3.262330 3.955783 4.086575 10.979609 4.118018 45 H 2.523948 4.187082 2.766766 9.224335 3.751688 46 H 5.647111 6.983145 2.990331 9.638430 6.682047 47 H 6.642247 7.932046 3.470389 10.546058 7.752097 48 H 6.087277 6.954633 4.179379 11.327155 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214226 4.789525 4.817904 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391914 8.972298 8.928730 8.920191 9.263475 20 C 7.398473 5.368953 5.283191 4.933639 5.478400 21 C 8.385258 6.411812 6.528686 6.146397 6.769185 22 C 9.267079 7.491999 7.595348 7.344708 7.885268 23 C 9.273066 7.683515 7.629578 7.543540 7.934341 24 C 8.390443 6.839737 6.598436 6.599147 6.872940 25 C 7.412177 5.641163 5.343149 5.237148 5.562527 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750013 3.587764 2.534549 3.622799 3.664442 28 C 4.414687 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093825 30 C 4.373485 4.400055 3.851707 4.424454 4.634585 31 C 3.677642 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637047 7.642811 33 H 1.081057 2.859020 3.599918 4.874420 5.924525 34 H 4.410023 2.664943 1.923682 2.471600 3.067171 35 H 4.907346 2.736546 2.168929 1.093389 2.154307 36 H 8.131571 5.747481 5.877200 4.951752 5.671774 37 H 8.624472 6.564723 6.820903 6.312940 7.046936 38 H 10.102355 8.352789 8.556923 8.275477 8.863712 39 H 8.642981 7.296943 6.939622 7.074876 7.214824 40 H 6.866423 5.154969 4.627404 4.613627 4.791186 41 H 4.043551 3.828278 2.726058 3.862696 3.817679 42 H 5.547868 6.138120 5.438361 6.176545 6.057199 43 H 5.015773 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732536 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291532 6.763583 27 C 4.872209 7.236516 6.551006 10.521232 7.366523 28 C 6.127006 8.529815 7.904013 11.855472 8.746310 29 C 6.579276 8.992528 8.553770 12.908693 9.547263 30 C 5.875335 8.224133 7.968030 12.731899 9.097779 31 C 4.534173 6.862471 6.616150 11.492464 7.770222 32 H 6.775210 7.952549 7.069755 8.922556 7.168487 33 H 5.731834 7.624318 7.225373 11.305253 8.091918 34 H 2.424963 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866514 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888302 7.131444 6.270167 9.754733 6.898843 42 H 7.643389 10.059172 9.630046 13.925763 10.617330 43 H 6.521598 8.786907 8.671810 13.628012 9.876389 44 H 3.380717 5.140496 5.009561 9.886036 6.131324 45 H 2.556096 3.926751 3.539929 8.133374 4.485727 46 H 2.767020 4.796516 4.187920 8.574013 5.084248 47 H 2.690501 4.482190 4.395345 9.435561 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077981 9.032042 7.923379 6.713084 27 C 8.699050 9.606444 9.360526 8.138300 7.054103 28 C 10.082310 10.989712 10.719050 9.474673 8.415061 29 C 10.847274 11.854352 11.709783 10.519740 9.378704 30 C 10.332488 11.439688 11.458106 10.362615 9.132394 31 C 8.979035 10.110204 10.190367 9.147512 7.885491 32 H 7.943635 8.395261 8.128036 7.365051 6.854873 33 H 9.105254 10.071992 10.136100 9.237114 8.178811 34 H 5.104353 5.999799 5.847219 4.730690 3.536770 35 H 6.804395 8.074371 8.403292 7.546323 6.171300 36 H 2.932216 4.252797 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041561 8.664539 7.390547 6.407668 42 H 11.924369 12.920357 12.746739 11.536002 10.416942 43 H 11.065025 12.224421 12.325616 11.275704 10.012772 44 H 7.095820 8.254555 8.567907 7.791590 6.555203 45 H 5.426066 6.526896 6.826059 6.107592 4.917580 46 H 6.441024 7.428546 7.307741 6.150735 4.920199 47 H 6.779441 7.936113 8.091527 7.126722 5.814434 48 H 7.832109 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629900 5.619064 6.440074 7.202245 7.211434 33 H 3.172077 3.703037 4.116870 4.106655 3.623225 34 H 3.195929 3.611603 4.996583 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312808 9.601027 10.033283 9.220305 37 H 8.340945 9.144514 10.515105 11.166614 10.527347 38 H 10.056286 10.630403 12.016023 12.851382 12.390608 39 H 8.145699 8.175633 9.457353 10.594628 10.579480 40 H 5.894187 6.118572 7.456559 8.468917 8.314539 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437674 46 H 3.324185 3.653527 4.732290 5.436890 5.220204 47 H 4.007457 4.726535 5.637323 5.957367 5.402895 48 H 2.666444 3.192164 3.926548 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474621 0.000000 33 H 3.117318 4.163052 0.000000 34 H 4.435089 5.036646 4.986971 0.000000 35 H 2.835092 7.123748 4.777172 3.475618 0.000000 36 H 7.860576 8.756934 8.545838 5.217596 5.207685 37 H 9.150216 8.398932 9.278578 5.632685 6.818061 38 H 11.044914 9.150108 10.910401 7.023274 8.942725 39 H 9.441981 7.419280 9.515338 5.019753 8.084179 40 H 7.127336 6.491059 7.595125 2.753081 5.630432 41 H 3.369629 5.282303 4.264255 3.172368 4.523660 42 H 3.390745 7.983876 4.873757 6.933488 6.066399 43 H 2.136478 7.999739 4.121408 6.557029 4.578822 44 H 2.812317 5.156040 2.675542 3.644547 2.557508 45 H 4.109065 4.601945 3.786093 2.558159 3.022572 46 H 4.247107 7.425422 6.268185 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887867 5.748527 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312331 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302778 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208478 8.804987 10.087245 7.326260 5.427373 42 H 11.096040 12.249676 13.922762 11.569303 9.486823 43 H 9.734051 11.176899 13.144238 11.544605 9.236349 44 H 6.031460 7.107703 9.061891 8.306678 6.113724 45 H 4.832182 5.528413 7.345203 6.678905 4.606630 46 H 5.807444 6.876695 8.453533 6.377394 4.041548 47 H 5.372296 6.965102 8.864927 7.545360 5.158029 48 H 6.703050 8.112080 9.924215 8.087384 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994780 4.537599 0.000000 45 H 4.566660 7.201652 6.089240 1.771889 0.000000 46 H 3.494566 6.391083 6.054790 4.766833 4.410028 47 H 4.896180 6.870491 5.981922 4.905976 4.824390 48 H 3.557188 5.128727 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846217496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000022 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1396 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2459 1406. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000089 0.000000639 0.000000220 2 9 0.000000289 0.000001049 0.000000632 3 9 -0.000000373 0.000000434 -0.000000082 4 8 -0.000000134 -0.000000008 -0.000000223 5 7 0.000000690 0.000000008 0.000000262 6 7 0.000000780 -0.000000600 0.000000302 7 7 0.000000773 -0.000000412 0.000000307 8 7 -0.000000319 0.000000053 -0.000000084 9 7 -0.000000466 -0.000001974 -0.000001133 10 6 0.000000810 -0.000000850 0.000000400 11 6 0.000000845 -0.000000041 0.000000577 12 6 0.000000451 0.000000050 0.000000367 13 6 0.000000119 0.000000448 0.000000129 14 6 -0.000000166 0.000000564 0.000000165 15 6 -0.000000531 0.000000757 -0.000000048 16 6 0.000000001 0.000000382 0.000000052 17 6 0.000000005 0.000000225 0.000000016 18 6 -0.000000099 -0.000000150 -0.000000065 19 6 -0.000000260 -0.000001745 -0.000000826 20 6 -0.000000207 -0.000000486 -0.000000298 21 6 -0.000000065 -0.000000657 -0.000000419 22 6 -0.000000104 -0.000001049 -0.000000546 23 6 -0.000000417 -0.000001224 -0.000000741 24 6 -0.000000496 -0.000001085 -0.000000831 25 6 -0.000000381 -0.000000744 -0.000000505 26 6 0.000000031 0.000000518 0.000000247 27 6 -0.000000153 0.000000384 0.000000021 28 6 -0.000000203 0.000000543 0.000000170 29 6 -0.000000046 0.000000947 0.000000310 30 6 0.000000123 0.000001089 0.000000479 31 6 0.000000125 0.000000900 0.000000483 32 1 0.000000947 -0.000001022 0.000000195 33 1 0.000000882 0.000000190 0.000000695 34 1 -0.000000178 -0.000000159 -0.000000033 35 1 -0.000000036 0.000000897 0.000000333 36 1 0.000000021 0.000000166 0.000000096 37 1 0.000000070 -0.000000491 -0.000000157 38 1 -0.000000020 -0.000001193 -0.000000499 39 1 -0.000000583 -0.000001285 -0.000000894 40 1 -0.000000497 -0.000000590 -0.000000569 41 1 -0.000000282 0.000000119 -0.000000153 42 1 -0.000000085 0.000001068 0.000000385 43 1 0.000000213 0.000001362 0.000000706 44 1 0.000000585 0.000000442 0.000000526 45 1 0.000000470 0.000000055 0.000000377 46 1 -0.000000725 0.000000537 -0.000000270 47 1 -0.000000717 0.000000967 -0.000000073 48 1 -0.000000598 0.000000971 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001974 RMS 0.000000586 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 0.000000036 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 85 DE= 7.73D-12 DEPred=-1.71D-11 R=-4.51D-01 Trust test=-4.51D-01 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00194 0.00263 0.00303 0.00395 0.00465 Eigenvalues --- 0.00802 0.00946 0.01241 0.01427 0.01629 Eigenvalues --- 0.01797 0.01922 0.02042 0.02068 0.02080 Eigenvalues --- 0.02128 0.02141 0.02162 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02247 0.02254 0.02269 0.02300 0.02404 Eigenvalues --- 0.02481 0.02489 0.03103 0.04630 0.04640 Eigenvalues --- 0.04906 0.05104 0.05460 0.05542 0.05582 Eigenvalues --- 0.05738 0.06033 0.06510 0.06705 0.07149 Eigenvalues --- 0.07411 0.08536 0.08582 0.09879 0.12614 Eigenvalues --- 0.15083 0.15526 0.15828 0.15892 0.15954 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16019 0.16121 0.16196 0.16896 0.18528 Eigenvalues --- 0.18969 0.19279 0.20806 0.22000 0.22115 Eigenvalues --- 0.22284 0.22937 0.22994 0.23350 0.23786 Eigenvalues --- 0.23979 0.24563 0.24774 0.24827 0.24973 Eigenvalues --- 0.25074 0.25120 0.25818 0.26180 0.26563 Eigenvalues --- 0.27356 0.29187 0.29443 0.29470 0.31089 Eigenvalues --- 0.32440 0.33489 0.34439 0.34488 0.34523 Eigenvalues --- 0.34596 0.34687 0.34817 0.35287 0.35355 Eigenvalues --- 0.35415 0.35441 0.35476 0.35491 0.35601 Eigenvalues --- 0.35699 0.35965 0.36080 0.36382 0.36990 Eigenvalues --- 0.39655 0.40502 0.41065 0.41870 0.42345 Eigenvalues --- 0.42883 0.44154 0.45362 0.45747 0.46512 Eigenvalues --- 0.46741 0.46825 0.47511 0.47551 0.47789 Eigenvalues --- 0.47981 0.48331 0.49137 0.50922 0.51465 Eigenvalues --- 0.52316 0.53783 0.54138 0.56081 0.59235 Eigenvalues --- 0.63820 0.67591 1.26147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.02776512D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93659357D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 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2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 -0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00000 0.00000 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D11 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D12 -3.11409 -0.00000 0.00000 -0.00000 -0.00000 -3.11410 D13 0.03886 -0.00000 0.00000 -0.00000 -0.00000 0.03885 D14 -1.55659 0.00000 0.00000 0.00001 0.00001 -1.55658 D15 2.58037 0.00000 0.00000 0.00001 0.00001 2.58039 D16 0.54177 0.00000 0.00000 0.00001 0.00001 0.54178 D17 1.55216 0.00000 0.00000 0.00001 0.00001 1.55218 D18 -0.59406 0.00000 0.00000 0.00002 0.00002 -0.59404 D19 -2.63266 0.00000 0.00000 0.00002 0.00002 -2.63265 D20 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13369 -0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 D25 3.13177 -0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 -0.00000 0.00000 -0.00000 -0.00000 -3.12397 D28 0.01389 -0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92766 0.00000 0.00000 0.00001 0.00001 0.92767 D31 3.04235 0.00000 0.00000 0.00001 0.00001 3.04235 D32 -1.12671 0.00000 0.00000 0.00001 0.00001 -1.12671 D33 3.05632 0.00000 0.00000 0.00001 0.00001 3.05632 D34 -1.11218 0.00000 0.00000 0.00000 0.00000 -1.11217 D35 1.00195 0.00000 0.00000 0.00000 0.00000 1.00195 D36 -1.13999 0.00000 0.00000 0.00000 0.00000 -1.13998 D37 0.97470 -0.00000 0.00000 0.00000 0.00000 0.97471 D38 3.08883 -0.00000 0.00000 0.00000 0.00000 3.08883 D39 -1.05738 -0.00000 0.00000 0.00000 0.00000 -1.05738 D40 1.07234 0.00000 0.00000 0.00000 0.00000 1.07234 D41 3.13638 -0.00000 0.00000 0.00000 0.00000 3.13638 D42 3.11621 0.00000 0.00000 0.00000 0.00000 3.11621 D43 -1.03726 0.00000 0.00000 0.00000 0.00000 -1.03726 D44 1.02678 -0.00000 0.00000 0.00000 0.00000 1.02678 D45 1.00880 0.00000 0.00000 0.00000 0.00000 1.00881 D46 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D47 -1.08063 -0.00000 0.00000 0.00000 0.00000 -1.08062 D48 -0.01116 -0.00000 0.00000 -0.00000 -0.00000 -0.01117 D49 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D50 2.07121 0.00000 0.00000 -0.00000 -0.00000 2.07121 D51 -1.05718 0.00000 0.00000 -0.00000 -0.00000 -1.05718 D52 -2.10988 -0.00000 0.00000 -0.00000 -0.00000 -2.10988 D53 1.04491 -0.00000 0.00000 -0.00000 -0.00000 1.04491 D54 1.00813 -0.00000 0.00000 0.00000 0.00000 1.00813 D55 3.10308 0.00000 0.00000 0.00000 0.00000 3.10308 D56 -1.09005 0.00000 0.00000 0.00000 0.00000 -1.09004 D57 -1.13159 -0.00000 0.00000 0.00000 0.00000 -1.13159 D58 0.96336 0.00000 0.00000 0.00000 0.00000 0.96336 D59 3.05342 0.00000 0.00000 0.00000 0.00000 3.05342 D60 3.08706 -0.00000 0.00000 0.00000 0.00000 3.08707 D61 -1.10117 -0.00000 0.00000 0.00000 0.00000 -1.10117 D62 0.98889 -0.00000 0.00000 0.00000 0.00000 0.98889 D63 2.36257 -0.00000 0.00000 -0.00001 -0.00001 2.36256 D64 -0.80744 -0.00000 0.00000 -0.00001 -0.00001 -0.80745 D65 -1.76949 -0.00000 0.00000 -0.00001 -0.00001 -1.76950 D66 1.34369 -0.00000 0.00000 -0.00001 -0.00001 1.34368 D67 0.30226 -0.00000 0.00000 -0.00001 -0.00001 0.30225 D68 -2.86775 -0.00000 0.00000 -0.00001 -0.00001 -2.86775 D69 -0.01287 0.00000 0.00000 0.00000 0.00000 -0.01287 D70 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13941 D71 3.10378 -0.00000 0.00000 -0.00000 -0.00000 3.10378 D72 -0.02276 -0.00000 0.00000 -0.00000 -0.00000 -0.02277 D73 2.86926 -0.00000 0.00000 -0.00003 -0.00003 2.86924 D74 -0.27349 -0.00000 0.00000 -0.00003 -0.00003 -0.27351 D75 -0.28815 -0.00000 0.00000 -0.00003 -0.00003 -0.28818 D76 2.85229 -0.00000 0.00000 -0.00003 -0.00003 2.85226 D77 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D78 -0.02986 -0.00000 0.00000 -0.00000 -0.00000 -0.02986 D79 -0.01006 0.00000 0.00000 -0.00000 -0.00000 -0.01006 D80 3.11288 -0.00000 0.00000 -0.00000 -0.00000 3.11287 D81 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D82 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D83 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 -0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D94 0.00343 0.00000 0.00000 -0.00000 -0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D101 -3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 -0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.202535D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965425 7.979014 6.698545 2 9 0 -1.994853 10.816554 2.790159 3 9 0 2.389857 9.347518 -0.042767 4 8 0 1.083863 8.428608 4.478997 5 7 0 1.111216 11.213437 5.091373 6 7 0 2.123740 10.940275 5.942240 7 7 0 2.684207 12.647514 4.567207 8 7 0 -0.489077 7.380162 6.492151 9 7 0 3.766014 4.200571 11.973164 10 6 0 3.039599 11.825025 5.587930 11 6 0 1.462964 12.228914 4.281325 12 6 0 -0.109883 10.438922 5.113593 13 6 0 -0.053385 9.196320 4.181821 14 6 0 -1.352370 8.343990 4.379153 15 6 0 -1.368972 7.118751 3.455544 16 6 0 -1.474968 7.895320 5.809770 17 6 0 -2.183587 7.277629 8.053905 18 6 0 -0.863877 7.030632 7.772014 19 6 0 2.981154 4.682660 11.262831 20 6 0 0.123825 6.434240 8.682000 21 6 0 -0.110425 6.363704 10.063710 22 6 0 0.820135 5.787985 10.913045 23 6 0 2.016448 5.274521 10.390344 24 6 0 2.266068 5.346404 9.012742 25 6 0 1.325717 5.921525 8.172206 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187495 9.285902 1.973625 28 6 0 1.301715 9.710971 0.658687 29 6 0 0.337329 10.494434 0.043744 30 6 0 -0.781228 10.861122 0.785599 31 6 0 -0.893295 10.436208 2.099748 32 1 0 3.996161 11.881752 6.090259 33 1 0 0.807138 12.628780 3.520613 34 1 0 0.900370 7.982362 5.329519 35 1 0 -2.211012 8.978546 4.143416 36 1 0 -2.733783 7.069907 8.960449 37 1 0 -1.020514 6.777277 10.485576 38 1 0 0.631011 5.740868 11.980035 39 1 0 3.191124 4.949406 8.608503 40 1 0 1.514295 5.970386 7.105660 41 1 0 1.960589 8.673588 2.420556 42 1 0 0.460209 10.807773 -0.986854 43 1 0 -1.568150 11.472146 0.357352 44 1 0 -0.941389 11.088182 4.835027 45 1 0 -0.252764 10.114979 6.145852 46 1 0 -0.488798 6.497079 3.635190 47 1 0 -2.263931 6.518197 3.637243 48 1 0 -1.370861 7.426651 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926370 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639532 4.246522 4.795453 0.000000 5 N 5.446420 3.885971 5.610345 2.851495 0.000000 6 N 5.936385 5.187844 6.199032 3.087215 1.350480 7 N 7.632551 5.329532 5.677012 4.513097 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383733 9 N 9.349359 12.699859 13.144105 9.012923 10.177784 10 C 7.217034 5.847242 6.185867 4.073118 2.083091 11 C 6.596608 4.021795 5.278195 3.824280 1.345771 12 C 4.088684 3.015636 5.833345 2.422624 1.446184 13 C 4.036794 2.886378 4.882565 1.403933 2.500468 14 C 2.848637 3.008531 5.879176 2.439746 3.848407 15 C 3.715612 3.808965 5.597712 2.963036 5.059024 16 C 1.737351 4.233431 7.162258 2.933081 4.267826 17 C 1.714705 6.345599 9.526643 4.978047 5.926458 18 C 2.543279 6.358552 8.776420 4.073326 5.346277 19 C 8.189045 11.583241 12.244471 7.978235 9.177941 20 C 3.982950 7.642465 9.473313 4.750202 6.058735 21 C 4.699424 8.734042 10.830302 6.072822 7.052407 22 C 6.073968 9.959515 11.626011 6.959844 7.963173 23 C 6.764815 10.225823 11.206183 6.764762 8.010571 24 C 6.297195 9.316573 9.900832 5.608247 7.150726 25 C 4.981851 7.997120 8.964129 4.470319 6.127142 26 C 5.267682 2.375001 3.626988 2.359587 3.018940 27 C 6.424918 3.624495 2.348469 2.650015 3.666274 28 C 7.595265 4.078340 1.344689 4.035676 4.684272 29 C 7.843589 3.617407 2.352822 4.949386 5.156979 30 C 6.931104 2.343744 3.610120 4.799675 4.716478 31 C 5.610745 1.354533 4.068748 3.687877 3.684016 32 H 8.004065 6.922250 6.827632 4.796024 3.125272 33 H 6.778777 3.415974 5.096013 4.317004 2.136106 34 H 4.101050 4.781559 5.739659 0.977851 3.246692 35 H 2.845502 2.292663 6.231234 3.357268 4.114676 36 H 2.448743 7.256435 10.606465 6.041846 6.850008 37 H 4.423625 8.745544 11.361460 6.575278 7.302137 38 H 6.770361 10.821810 12.674748 7.980889 8.810974 39 H 7.122468 9.755557 9.738064 5.796396 7.478923 40 H 4.926278 7.377195 7.954347 3.623187 5.631110 41 H 6.561191 4.513805 2.589674 2.250742 3.782265 42 H 8.877061 4.504802 2.597535 5.993738 6.126436 43 H 7.373267 2.555470 4.509985 5.769251 5.445814 44 H 4.151668 2.316258 6.157921 3.361806 2.072340 45 H 3.496620 3.845485 6.772846 2.721916 2.044254 46 H 4.208795 4.651897 5.471657 2.629843 5.188886 47 H 3.463762 4.389286 6.573072 3.945369 5.962498 48 H 4.611298 3.468073 4.882077 3.364857 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450126 6.443612 0.000000 9 N 9.191993 11.285803 7.632635 0.000000 10 C 1.321785 1.358185 5.746824 9.971520 0.000000 11 C 2.203600 1.322266 5.675264 11.354414 2.087132 12 C 2.434560 3.603242 3.376422 10.049544 3.473545 13 C 3.298535 4.421954 2.970838 10.012510 4.295787 14 C 4.611646 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944874 3.172307 10.365024 6.792024 16 C 4.715930 6.436307 1.304995 8.894183 5.989416 17 C 6.035493 8.042894 2.306719 7.760582 7.351293 18 C 5.249689 7.376248 1.378657 6.862565 6.556946 19 C 8.258425 10.409536 6.486787 1.163181 9.122570 20 C 5.640062 7.879838 2.462897 5.393198 6.865535 21 C 6.551566 8.803850 3.732640 4.832384 7.731836 22 C 7.276977 9.528776 4.877845 3.510262 8.350373 23 C 7.204020 9.418909 5.089920 2.592233 8.186520 24 C 6.382761 8.558261 4.252102 3.510965 7.368868 25 C 5.549545 7.751157 2.871182 4.833634 6.668373 26 C 4.025742 4.383105 4.427476 11.346585 4.661256 27 C 4.400388 4.501916 5.182645 11.510871 4.789638 28 C 5.486606 5.080462 6.532144 12.823988 5.637988 29 C 6.179183 5.532206 7.208577 13.916884 6.309575 30 C 5.919126 5.431481 6.690827 13.791373 6.212102 31 C 4.911347 4.876141 5.366191 12.572855 5.437268 32 H 2.101011 2.151116 6.367353 9.677917 1.081925 33 H 3.232455 2.149209 6.169133 12.297776 3.147015 34 H 3.259036 5.052409 1.909167 8.164061 4.405580 35 H 5.086672 6.132218 3.322114 10.948006 6.144753 36 H 6.905423 8.931119 3.350740 7.717312 8.204692 37 H 6.918005 9.122046 4.073492 5.635883 8.121035 38 H 8.106605 10.337668 5.835988 3.492965 9.147528 39 H 6.643702 8.709184 4.891973 3.494596 7.511388 40 H 5.140503 7.238541 2.525344 5.647574 6.237536 41 H 4.191270 4.574256 4.924601 10.701391 4.596529 42 H 7.127218 6.259266 8.281617 14.917961 7.135534 43 H 6.715944 6.098107 7.452817 14.705652 6.979600 44 H 3.262333 3.955779 4.086571 10.979610 4.118017 45 H 2.523953 4.187081 2.766766 9.224336 3.751691 46 H 5.647108 6.983155 2.990327 9.638422 6.682049 47 H 6.642247 7.932050 3.470387 10.546052 7.752098 48 H 6.087271 6.954636 4.179376 11.327149 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900470 3.918925 2.564087 1.534452 0.000000 16 C 5.454139 2.969517 2.522640 1.504326 2.481265 17 C 7.214216 4.789515 4.817901 3.915590 4.672662 18 C 6.679912 4.387727 4.270431 3.670836 4.346815 19 C 10.391933 8.972301 8.928732 8.920190 9.263469 20 C 7.398479 5.368951 5.283191 4.933639 5.478398 21 C 8.385238 6.411791 6.528674 6.146393 6.769187 22 C 9.267066 7.491982 7.595339 7.344705 7.885269 23 C 9.273081 7.683516 7.629578 7.543539 7.934337 24 C 8.390484 6.839755 6.598448 6.599148 6.872931 25 C 7.412216 5.641183 5.343162 5.237150 5.562518 26 C 3.318751 2.518393 1.525001 2.537999 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729558 3.809677 4.770186 4.655597 29 C 4.715143 5.089838 4.354474 5.125940 5.093827 30 C 4.373483 4.400056 3.851707 4.424454 4.634587 31 C 3.677640 3.114001 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220393 6.637049 7.642810 33 H 1.081057 2.859019 3.599928 4.874423 5.924535 34 H 4.410037 2.664943 1.923682 2.471600 3.067168 35 H 4.907343 2.736547 2.168929 1.093389 2.154307 36 H 8.131558 5.747470 5.877197 4.951753 5.671779 37 H 8.624427 6.564685 6.820882 6.312932 7.046941 38 H 10.102328 8.352764 8.556909 8.275473 8.863715 39 H 8.643045 7.296974 6.939641 7.074880 7.214812 40 H 6.866489 5.155007 4.627429 4.613632 4.791170 41 H 4.043567 3.828277 2.726058 3.862698 3.817682 42 H 5.547871 6.138120 5.438361 6.176545 6.057202 43 H 5.015767 5.080937 4.701112 5.099687 5.347010 44 H 2.718230 1.091119 2.189606 2.811995 4.224002 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089401 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486884 3.718497 1.402609 26 C 3.865302 6.247970 5.756491 10.291534 6.763582 27 C 4.872210 7.236516 6.551006 10.521235 7.366524 28 C 6.127007 8.529815 7.904013 11.855475 8.746311 29 C 6.579275 8.992526 8.553770 12.908696 9.547263 30 C 5.875334 8.224130 7.968029 12.731901 9.097778 31 C 4.534172 6.862467 6.616148 11.492465 7.770221 32 H 6.775217 7.952555 7.069768 8.922592 7.168507 33 H 5.731832 7.624303 7.225369 11.305269 8.091920 34 H 2.424963 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829049 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408586 40 H 3.784229 4.035143 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270168 9.754736 6.898845 42 H 7.643389 10.059170 9.630045 13.925766 10.617330 43 H 6.521596 8.786902 8.671808 13.628013 9.876388 44 H 3.380710 5.140481 5.009552 9.886036 6.131318 45 H 2.556095 3.926742 3.539923 8.133375 4.485723 46 H 2.767021 4.796520 4.187920 8.574006 5.084245 47 H 2.690502 4.482197 4.395347 9.435555 5.581935 48 H 3.436352 5.706918 5.403328 10.241736 6.526339 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077972 9.032043 7.923390 6.713096 27 C 8.699041 9.606436 9.360528 8.138312 7.054116 28 C 10.082301 10.989705 10.719052 9.474685 8.415073 29 C 10.847264 11.854344 11.709785 10.519751 9.378716 30 C 10.332478 11.439679 11.458107 10.362626 9.132404 31 C 8.979024 10.110195 10.190368 9.147522 7.885501 32 H 7.943627 8.395261 8.128068 7.365114 6.854931 33 H 9.105231 10.071976 10.136111 9.237151 8.178846 34 H 5.104344 5.999791 5.847220 4.730701 3.536784 35 H 6.804391 8.074368 8.403292 7.546326 6.171303 36 H 2.932221 4.252799 5.275671 5.288829 4.291812 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041555 8.664542 7.390560 6.407682 42 H 11.924359 12.920350 12.746740 11.536013 10.416953 43 H 11.065013 12.224412 12.325616 11.275713 10.012782 44 H 7.095796 8.254536 8.567905 7.791604 6.555218 45 H 5.426043 6.526877 6.826058 6.107608 4.917598 46 H 6.441026 7.428546 7.307735 6.150723 4.920187 47 H 6.779449 7.936118 8.091522 7.126708 5.814420 48 H 7.832109 8.935126 8.935177 7.822335 6.540120 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629890 5.619049 6.440055 7.202225 7.211418 33 H 3.172092 3.703063 4.116897 4.106674 3.623234 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302218 8.312807 9.601027 10.033281 9.220301 37 H 8.340925 9.144496 10.515087 11.166595 10.527327 38 H 10.056272 10.630390 12.016010 12.851369 12.390594 39 H 8.145719 8.175654 9.457374 10.594648 10.579498 40 H 5.894210 6.118597 7.456583 8.468938 8.314559 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744966 3.995996 4.936603 4.994402 4.058951 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324188 3.653531 4.732294 5.436894 5.220207 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666446 3.192165 3.926550 4.232582 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474608 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036654 4.986987 0.000000 35 H 2.835090 7.123749 4.777167 3.475618 0.000000 36 H 7.860572 8.756939 8.545818 5.217595 5.207686 37 H 9.150195 8.398898 9.278530 5.632668 6.818054 38 H 11.044899 9.150090 10.910370 7.023262 8.942720 39 H 9.442000 7.419370 9.515398 5.019772 8.084184 40 H 7.127356 6.491143 7.595186 2.753112 5.630437 41 H 3.369629 5.282290 4.264284 3.172369 4.523660 42 H 3.390745 7.983854 4.873775 6.933489 6.066397 43 H 2.136478 7.999722 4.121409 6.557029 4.578820 44 H 2.812319 5.156041 2.675533 3.644546 2.557506 45 H 4.109066 4.601949 3.786089 2.558158 3.022576 46 H 4.247109 7.425423 6.268200 2.646999 3.063004 47 H 4.426437 8.600799 6.839904 3.875613 2.512434 48 H 3.062675 7.887862 5.748539 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312345 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302770 4.960081 4.306718 0.000000 40 H 4.763964 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804971 10.087233 7.326283 5.427400 42 H 11.096038 12.249657 13.922748 11.569323 9.486843 43 H 9.734047 11.176878 13.144224 11.544622 9.236367 44 H 6.031444 7.107662 9.061862 8.306705 6.113755 45 H 4.832171 5.528372 7.345175 6.678933 4.606667 46 H 5.807449 6.876701 8.453535 6.377378 4.041527 47 H 5.372305 6.965118 8.864937 7.545339 5.158003 48 H 6.703055 8.112083 9.924217 8.087373 5.702729 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994782 4.537602 0.000000 45 H 4.566658 7.201652 6.089242 1.771889 0.000000 46 H 3.494570 6.391087 6.054793 4.766831 4.410027 47 H 4.896182 6.870493 5.981923 4.905973 4.824391 48 H 3.557189 5.128729 4.539438 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844149386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 122. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3144 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2421 1731. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000599 0.000000309 2 9 0.000000327 0.000001049 0.000000629 3 9 -0.000000341 0.000000408 -0.000000079 4 8 -0.000000081 -0.000000048 -0.000000097 5 7 0.000000542 -0.000000259 0.000000462 6 7 0.000000644 -0.000000476 0.000000225 7 7 0.000001128 -0.000000499 0.000000568 8 7 -0.000000122 0.000000048 -0.000000196 9 7 -0.000000431 -0.000001991 -0.000001101 10 6 0.000000851 -0.000000608 0.000000174 11 6 0.000000841 -0.000000104 0.000000525 12 6 0.000000483 0.000000204 0.000000350 13 6 -0.000000010 0.000000303 0.000000175 14 6 -0.000000159 0.000000594 0.000000138 15 6 -0.000000593 0.000000811 -0.000000057 16 6 -0.000000174 0.000000411 0.000000089 17 6 -0.000000122 0.000000217 0.000000036 18 6 -0.000000180 -0.000000080 -0.000000096 19 6 -0.000000423 -0.000001634 -0.000000974 20 6 -0.000000185 -0.000000505 -0.000000364 21 6 -0.000000096 -0.000000687 -0.000000284 22 6 -0.000000127 -0.000001079 -0.000000520 23 6 -0.000000263 -0.000001310 -0.000000703 24 6 -0.000000422 -0.000001103 -0.000000690 25 6 -0.000000378 -0.000000692 -0.000000579 26 6 -0.000000002 0.000000537 0.000000204 27 6 -0.000000156 0.000000366 0.000000046 28 6 -0.000000233 0.000000609 0.000000079 29 6 -0.000000042 0.000000914 0.000000346 30 6 0.000000112 0.000001076 0.000000551 31 6 0.000000110 0.000000908 0.000000425 32 1 0.000000884 -0.000001055 0.000000182 33 1 0.000000809 0.000000241 0.000000611 34 1 -0.000000154 -0.000000121 -0.000000144 35 1 -0.000000006 0.000000882 0.000000347 36 1 -0.000000018 0.000000188 0.000000050 37 1 0.000000080 -0.000000537 -0.000000157 38 1 -0.000000046 -0.000001199 -0.000000510 39 1 -0.000000582 -0.000001256 -0.000000917 40 1 -0.000000468 -0.000000579 -0.000000559 41 1 -0.000000278 0.000000100 -0.000000131 42 1 -0.000000087 0.000001074 0.000000380 43 1 0.000000227 0.000001361 0.000000701 44 1 0.000000590 0.000000438 0.000000595 45 1 0.000000478 0.000000030 0.000000322 46 1 -0.000000691 0.000000519 -0.000000256 47 1 -0.000000691 0.000000977 -0.000000080 48 1 -0.000000596 0.000000953 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001991 RMS 0.000000584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000029 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 86 DE= 2.46D-11 DEPred=-8.20D-12 R=-2.99D+00 Trust test=-2.99D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00195 0.00255 0.00307 0.00397 0.00487 Eigenvalues --- 0.00798 0.00943 0.01228 0.01432 0.01628 Eigenvalues --- 0.01798 0.01922 0.02042 0.02068 0.02080 Eigenvalues --- 0.02129 0.02141 0.02162 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02247 0.02254 0.02269 0.02299 0.02402 Eigenvalues --- 0.02481 0.02489 0.03100 0.04627 0.04640 Eigenvalues --- 0.04885 0.05104 0.05465 0.05542 0.05581 Eigenvalues --- 0.05760 0.06024 0.06493 0.06704 0.07152 Eigenvalues --- 0.07413 0.08533 0.08581 0.09870 0.12613 Eigenvalues --- 0.15072 0.15519 0.15818 0.15890 0.15954 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16019 0.16121 0.16198 0.16905 0.18504 Eigenvalues --- 0.18948 0.19285 0.20766 0.21996 0.22089 Eigenvalues --- 0.22247 0.22909 0.22984 0.23359 0.23793 Eigenvalues --- 0.23978 0.24553 0.24769 0.24826 0.24974 Eigenvalues --- 0.25072 0.25121 0.25821 0.26186 0.26547 Eigenvalues --- 0.27352 0.29189 0.29463 0.29468 0.31096 Eigenvalues --- 0.32430 0.33494 0.34428 0.34482 0.34521 Eigenvalues --- 0.34585 0.34687 0.34816 0.35280 0.35352 Eigenvalues --- 0.35415 0.35441 0.35476 0.35491 0.35598 Eigenvalues --- 0.35696 0.35965 0.36095 0.36384 0.36994 Eigenvalues --- 0.39652 0.40486 0.41025 0.41858 0.42345 Eigenvalues --- 0.42867 0.44140 0.45358 0.45703 0.46518 Eigenvalues --- 0.46714 0.46823 0.47498 0.47546 0.47781 Eigenvalues --- 0.47982 0.48342 0.49123 0.50911 0.51427 Eigenvalues --- 0.52275 0.53776 0.54131 0.56097 0.59216 Eigenvalues --- 0.63847 0.67568 1.26128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.58685325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94801144D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.105557D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979009 6.698545 2 9 0 -1.994853 10.816560 2.790160 3 9 0 2.389848 9.347508 -0.042771 4 8 0 1.083859 8.428608 4.478996 5 7 0 1.111223 11.213432 5.091374 6 7 0 2.123738 10.940272 5.942252 7 7 0 2.684230 12.647490 4.567204 8 7 0 -0.489079 7.380167 6.492153 9 7 0 3.766022 4.200587 11.973165 10 6 0 3.039607 11.825010 5.587939 11 6 0 1.462986 12.228898 4.281317 12 6 0 -0.109881 10.438926 5.113592 13 6 0 -0.053388 9.196322 4.181821 14 6 0 -1.352374 8.343995 4.379155 15 6 0 -1.368981 7.118757 3.455545 16 6 0 -1.474971 7.895324 5.809772 17 6 0 -2.183591 7.277623 8.053904 18 6 0 -0.863879 7.030632 7.772014 19 6 0 2.981160 4.682673 11.262831 20 6 0 0.123824 6.434242 8.682001 21 6 0 -0.110440 6.363674 10.063706 22 6 0 0.820123 5.787959 10.913042 23 6 0 2.016452 5.274530 10.390344 24 6 0 2.266086 5.346443 9.012746 25 6 0 1.325733 5.921560 8.172211 26 6 0 0.070942 9.646302 2.730033 27 6 0 1.187489 9.285898 1.973623 28 6 0 1.301709 9.710965 0.658684 29 6 0 0.337324 10.494430 0.043742 30 6 0 -0.781230 10.861123 0.785598 31 6 0 -0.893298 10.436211 2.099748 32 1 0 3.996165 11.881734 6.090275 33 1 0 0.807169 12.628761 3.520595 34 1 0 0.900366 7.982364 5.329519 35 1 0 -2.211015 8.978554 4.143421 36 1 0 -2.733788 7.069897 8.960446 37 1 0 -1.020542 6.777219 10.485570 38 1 0 0.630987 5.740818 11.980028 39 1 0 3.191154 4.949472 8.608510 40 1 0 1.514322 5.970444 7.105667 41 1 0 1.960581 8.673582 2.420553 42 1 0 0.460204 10.807769 -0.986857 43 1 0 -1.568152 11.472149 0.357352 44 1 0 -0.941384 11.088190 4.835024 45 1 0 -0.252765 10.114984 6.145850 46 1 0 -0.488808 6.497083 3.635189 47 1 0 -2.263941 6.518205 3.637247 48 1 0 -1.370873 7.426658 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926377 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795452 0.000000 5 N 5.446429 3.885975 5.610348 2.851491 0.000000 6 N 5.936386 5.187849 6.199049 3.087219 1.350480 7 N 7.632561 5.329541 5.677008 4.513085 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383727 9 N 9.349360 12.699857 13.144101 9.012920 10.177770 10 C 7.217038 5.847250 6.185879 4.073113 2.083091 11 C 6.596621 4.021803 5.278183 3.824267 1.345771 12 C 4.088694 3.015636 5.833345 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879176 2.439746 3.848407 15 C 3.715606 3.808964 5.597709 2.963037 5.059023 16 C 1.737351 4.233433 7.162257 2.933081 4.267826 17 C 1.714705 6.345604 9.526642 4.978048 5.926464 18 C 2.543279 6.358555 8.776419 4.073327 5.346277 19 C 8.189046 11.583240 12.244468 7.978233 9.177928 20 C 3.982950 7.642466 9.473312 4.750201 6.058730 21 C 4.699424 8.734053 10.830309 6.072832 7.052425 22 C 6.073968 9.959524 11.626017 6.959851 7.963185 23 C 6.764815 10.225823 11.206180 6.764760 8.010561 24 C 6.297196 9.316564 9.900820 5.608235 7.150694 25 C 4.981853 7.997111 8.964117 4.470305 6.127110 26 C 5.267685 2.375001 3.626988 2.359587 3.018942 27 C 6.424919 3.624495 2.348469 2.650015 3.666276 28 C 7.595266 4.078340 1.344689 4.035676 4.684275 29 C 7.843591 3.617407 2.352822 4.949386 5.156983 30 C 6.931107 2.343744 3.610120 4.799675 4.716482 31 C 5.610749 1.354533 4.068748 3.687877 3.684020 32 H 8.004065 6.922258 6.827651 4.796022 3.125272 33 H 6.778795 3.415983 5.095986 4.316986 2.136106 34 H 4.101051 4.781559 5.739658 0.977851 3.246686 35 H 2.845503 2.292664 6.231234 3.357268 4.114677 36 H 2.448742 7.256441 10.606464 6.041848 6.850015 37 H 4.423624 8.745564 11.361475 6.575297 7.302175 38 H 6.770360 10.821824 12.674759 7.980902 8.810998 39 H 7.122470 9.755542 9.738043 5.796375 7.478874 40 H 4.926282 7.377178 7.954325 3.623158 5.631056 41 H 6.561191 4.513804 2.589675 2.250742 3.782266 42 H 8.877063 4.504802 2.597535 5.993738 6.126441 43 H 7.373272 2.555470 4.509985 5.769250 5.445819 44 H 4.151684 2.316258 6.157919 3.361806 2.072340 45 H 3.496628 3.845482 6.772847 2.721917 2.044253 46 H 4.208789 4.651895 5.471652 2.629844 5.188884 47 H 3.463753 4.389285 6.573069 3.945370 5.962497 48 H 4.611293 3.468070 4.882076 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443602 0.000000 9 N 9.191973 11.285775 7.632635 0.000000 10 C 1.321785 1.358185 5.746812 9.971491 0.000000 11 C 2.203600 1.322266 5.675256 11.354394 2.087132 12 C 2.434560 3.603242 3.376422 10.049540 3.473545 13 C 3.298538 4.421950 2.970838 10.012508 4.295788 14 C 4.611646 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172310 10.365029 6.792023 16 C 4.715927 6.436304 1.304995 8.894184 5.989412 17 C 6.035491 8.042899 2.306719 7.760583 7.351293 18 C 5.249682 7.376244 1.378657 6.862566 6.556939 19 C 8.258407 10.409510 6.486788 1.163181 9.122543 20 C 5.640052 7.879828 2.462897 5.393198 6.865522 21 C 6.551579 8.803866 3.732643 4.832384 7.731848 22 C 7.276984 9.528784 4.877848 3.510261 8.350378 23 C 7.204004 9.418887 5.089921 2.592233 8.186497 24 C 6.382721 8.558211 4.252101 3.510965 7.368818 25 C 5.549504 7.751111 2.871180 4.833634 6.668324 26 C 4.025752 4.383104 4.427475 11.346582 4.661262 27 C 4.400401 4.501911 5.182644 11.510868 4.789647 28 C 5.486622 5.080461 6.532143 12.823985 5.637999 29 C 6.179196 5.532210 7.208577 13.916881 6.309588 30 C 5.919137 5.431489 6.690827 13.791371 6.212114 31 C 4.911356 4.876146 5.366192 12.572853 5.437277 32 H 2.101011 2.151116 6.367340 9.677881 1.081925 33 H 3.232455 2.149209 6.169128 12.297759 3.147015 34 H 3.259033 5.052395 1.909166 8.164059 4.405571 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905422 8.931128 3.350740 7.717315 8.204693 37 H 6.918038 9.122087 4.073498 5.635882 8.121071 38 H 8.106626 10.337693 5.835991 3.492965 9.147549 39 H 6.643643 8.709110 4.891969 3.494597 7.511314 40 H 5.140439 7.238468 2.525338 5.647573 6.237462 41 H 4.191284 4.574246 4.924599 10.701388 4.596535 42 H 7.127233 6.259270 8.281616 14.917958 7.135548 43 H 6.715954 6.098117 7.452817 14.705650 6.979613 44 H 3.262331 3.955783 4.086574 10.979609 4.118018 45 H 2.523949 4.187082 2.766765 9.224334 3.751689 46 H 5.647111 6.983146 2.990331 9.638429 6.682047 47 H 6.642247 7.932046 3.470389 10.546058 7.752097 48 H 6.087277 6.954633 4.179379 11.327155 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798781 2.543997 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214226 4.789524 4.817904 3.915590 4.672658 18 C 6.679912 4.387731 4.270433 3.670837 4.346815 19 C 10.391915 8.972298 8.928730 8.920190 9.263474 20 C 7.398473 5.368953 5.283191 4.933639 5.478400 21 C 8.385257 6.411810 6.528685 6.146397 6.769186 22 C 9.267078 7.491997 7.595347 7.344708 7.885268 23 C 9.273067 7.683515 7.629577 7.543540 7.934341 24 C 8.390445 6.839738 6.598437 6.599147 6.872939 25 C 7.412179 5.641164 5.343150 5.237148 5.562526 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750014 3.587764 2.534549 3.622799 3.664442 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715140 5.089838 4.354474 5.125940 5.093825 30 C 4.373485 4.400055 3.851707 4.424454 4.634585 31 C 3.677641 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642811 33 H 1.081057 2.859020 3.599919 4.874420 5.924526 34 H 4.410024 2.664943 1.923682 2.471601 3.067171 35 H 4.907346 2.736546 2.168929 1.093389 2.154307 36 H 8.131571 5.747480 5.877200 4.951752 5.671774 37 H 8.624469 6.564720 6.820902 6.312939 7.046936 38 H 10.102354 8.352787 8.556922 8.275477 8.863713 39 H 8.642985 7.296944 6.939623 7.074877 7.214824 40 H 6.866427 5.154971 4.627405 4.613628 4.791185 41 H 4.043553 3.828278 2.726058 3.862697 3.817679 42 H 5.547868 6.138120 5.438361 6.176545 6.057199 43 H 5.015772 5.080937 4.701113 5.099687 5.347008 44 H 2.718234 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732536 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291532 6.763583 27 C 4.872210 7.236516 6.551006 10.521233 7.366523 28 C 6.127006 8.529815 7.904013 11.855472 8.746310 29 C 6.579276 8.992528 8.553770 12.908694 9.547263 30 C 5.875335 8.224133 7.968030 12.731899 9.097779 31 C 4.534173 6.862471 6.616150 11.492464 7.770222 32 H 6.775210 7.952550 7.069757 8.922559 7.168489 33 H 5.731834 7.624317 7.225373 11.305254 8.091918 34 H 2.424963 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741548 2.729862 4.583108 2.163347 38 H 6.866514 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270167 9.754733 6.898844 42 H 7.643389 10.059172 9.630046 13.925763 10.617330 43 H 6.521598 8.786906 8.671810 13.628012 9.876389 44 H 3.380717 5.140495 5.009560 9.886036 6.131324 45 H 2.556096 3.926751 3.539929 8.133374 4.485726 46 H 2.767020 4.796517 4.187921 8.574013 5.084248 47 H 2.690501 4.482191 4.395345 9.435561 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032041 7.923379 6.713085 27 C 8.699050 9.606443 9.360526 8.138301 7.054103 28 C 10.082310 10.989712 10.719050 9.474674 8.415061 29 C 10.847273 11.854352 11.709783 10.519741 9.378705 30 C 10.332488 11.439687 11.458106 10.362616 9.132394 31 C 8.979034 10.110203 10.190367 9.147513 7.885491 32 H 7.943635 8.395262 8.128038 7.365056 6.854877 33 H 9.105252 10.071991 10.136100 9.237116 8.178813 34 H 5.104353 5.999798 5.847219 4.730691 3.536771 35 H 6.804395 8.074370 8.403292 7.546323 6.171300 36 H 2.932217 4.252797 5.275674 5.288835 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248793 9.041561 8.664539 7.390548 6.407669 42 H 11.924368 12.920357 12.746739 11.536003 10.416943 43 H 11.065024 12.224420 12.325615 11.275704 10.012773 44 H 7.095818 8.254554 8.567906 7.791591 6.555204 45 H 5.426065 6.526894 6.826058 6.107593 4.917580 46 H 6.441024 7.428546 7.307741 6.150735 4.920198 47 H 6.779442 7.936114 8.091527 7.126722 5.814434 48 H 7.832109 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629899 5.619062 6.440072 7.202243 7.211432 33 H 3.172078 3.703039 4.116873 4.106657 3.623226 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312808 9.601027 10.033283 9.220304 37 H 8.340943 9.144513 10.515104 11.166613 10.527345 38 H 10.056285 10.630402 12.016022 12.851382 12.390608 39 H 8.145700 8.175634 9.457355 10.594629 10.579481 40 H 5.894188 6.118573 7.456561 8.468918 8.314540 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437674 46 H 3.324185 3.653527 4.732290 5.436890 5.220204 47 H 4.007457 4.726535 5.637323 5.957367 5.402895 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474619 0.000000 33 H 3.117318 4.163051 0.000000 34 H 4.435089 5.036646 4.986972 0.000000 35 H 2.835092 7.123748 4.777171 3.475618 0.000000 36 H 7.860576 8.756936 8.545836 5.217596 5.207685 37 H 9.150214 8.398931 9.278574 5.632684 6.818061 38 H 11.044913 9.150108 10.910399 7.023273 8.942725 39 H 9.441982 7.419286 9.515342 5.019753 8.084179 40 H 7.127337 6.491064 7.595129 2.753083 5.630432 41 H 3.369629 5.282301 4.264258 3.172368 4.523660 42 H 3.390745 7.983873 4.873759 6.933488 6.066399 43 H 2.136478 7.999737 4.121408 6.557029 4.578822 44 H 2.812317 5.156041 2.675541 3.644547 2.557508 45 H 4.109065 4.601946 3.786093 2.558159 3.022572 46 H 4.247107 7.425422 6.268186 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887866 5.748528 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312332 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302778 4.960081 4.306718 0.000000 40 H 4.763973 4.301182 4.959073 2.472385 0.000000 41 H 8.208478 8.804986 10.087244 7.326262 5.427375 42 H 11.096040 12.249674 13.922761 11.569304 9.486824 43 H 9.734051 11.176898 13.144237 11.544605 9.236350 44 H 6.031459 7.107701 9.061889 8.306679 6.113725 45 H 4.832181 5.528411 7.345201 6.678906 4.606632 46 H 5.807445 6.876695 8.453533 6.377393 4.041547 47 H 5.372297 6.965103 8.864928 7.545359 5.158028 48 H 6.703050 8.112080 9.924216 8.087383 5.702740 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994780 4.537600 0.000000 45 H 4.566660 7.201652 6.089240 1.771889 0.000000 46 H 3.494566 6.391083 6.054790 4.766833 4.410028 47 H 4.896180 6.870492 5.981922 4.905976 4.824390 48 H 3.557188 5.128727 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846018172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000015 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2421 1731. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 0.000000636 0.000000229 2 9 0.000000295 0.000001048 0.000000635 3 9 -0.000000371 0.000000431 -0.000000076 4 8 -0.000000124 -0.000000012 -0.000000181 5 7 0.000000662 -0.000000010 0.000000259 6 7 0.000000780 -0.000000630 0.000000334 7 7 0.000000786 -0.000000471 0.000000392 8 7 -0.000000231 0.000000041 -0.000000114 9 7 -0.000000401 -0.000002012 -0.000001074 10 6 0.000000841 -0.000000755 0.000000315 11 6 0.000000861 -0.000000003 0.000000531 12 6 0.000000425 0.000000084 0.000000364 13 6 0.000000088 0.000000386 0.000000136 14 6 -0.000000157 0.000000582 0.000000167 15 6 -0.000000550 0.000000763 -0.000000055 16 6 -0.000000097 0.000000408 0.000000042 17 6 -0.000000030 0.000000227 0.000000005 18 6 -0.000000134 -0.000000141 -0.000000037 19 6 -0.000000534 -0.000001576 -0.000001073 20 6 -0.000000197 -0.000000487 -0.000000321 21 6 -0.000000059 -0.000000670 -0.000000343 22 6 0.000000023 -0.000001108 -0.000000580 23 6 -0.000000308 -0.000001289 -0.000000670 24 6 -0.000000495 -0.000001109 -0.000000651 25 6 -0.000000339 -0.000000760 -0.000000515 26 6 0.000000024 0.000000528 0.000000234 27 6 -0.000000154 0.000000385 0.000000023 28 6 -0.000000200 0.000000555 0.000000150 29 6 -0.000000048 0.000000938 0.000000322 30 6 0.000000124 0.000001088 0.000000483 31 6 0.000000126 0.000000897 0.000000480 32 1 0.000000938 -0.000001040 0.000000203 33 1 0.000000871 0.000000189 0.000000699 34 1 -0.000000174 -0.000000145 -0.000000074 35 1 -0.000000028 0.000000888 0.000000336 36 1 0.000000014 0.000000172 0.000000091 37 1 0.000000067 -0.000000482 -0.000000159 38 1 -0.000000033 -0.000001171 -0.000000527 39 1 -0.000000617 -0.000001279 -0.000000911 40 1 -0.000000502 -0.000000596 -0.000000580 41 1 -0.000000282 0.000000116 -0.000000149 42 1 -0.000000086 0.000001070 0.000000383 43 1 0.000000214 0.000001361 0.000000706 44 1 0.000000591 0.000000437 0.000000542 45 1 0.000000476 0.000000046 0.000000372 46 1 -0.000000714 0.000000530 -0.000000267 47 1 -0.000000708 0.000000972 -0.000000074 48 1 -0.000000597 0.000000966 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002012 RMS 0.000000585 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 0.000000040 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 87 DE= -3.05D-11 DEPred=-7.11D-12 R= 4.29D+00 Trust test= 4.29D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00194 0.00267 0.00302 0.00394 0.00457 Eigenvalues --- 0.00803 0.00948 0.01247 0.01427 0.01629 Eigenvalues --- 0.01797 0.01922 0.02043 0.02068 0.02081 Eigenvalues --- 0.02128 0.02142 0.02162 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02248 0.02254 0.02269 0.02299 0.02405 Eigenvalues --- 0.02480 0.02489 0.03105 0.04631 0.04640 Eigenvalues --- 0.04917 0.05104 0.05459 0.05541 0.05583 Eigenvalues --- 0.05730 0.06041 0.06523 0.06703 0.07149 Eigenvalues --- 0.07412 0.08536 0.08579 0.09886 0.12611 Eigenvalues --- 0.15078 0.15527 0.15822 0.15887 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16019 0.16122 0.16193 0.16899 0.18541 Eigenvalues --- 0.18972 0.19280 0.20797 0.22001 0.22118 Eigenvalues --- 0.22310 0.22945 0.22997 0.23348 0.23788 Eigenvalues --- 0.23978 0.24564 0.24776 0.24826 0.24973 Eigenvalues --- 0.25074 0.25120 0.25818 0.26192 0.26547 Eigenvalues --- 0.27357 0.29191 0.29450 0.29471 0.31090 Eigenvalues --- 0.32446 0.33488 0.34439 0.34489 0.34524 Eigenvalues --- 0.34601 0.34687 0.34816 0.35287 0.35356 Eigenvalues --- 0.35415 0.35440 0.35475 0.35491 0.35603 Eigenvalues --- 0.35699 0.35965 0.36089 0.36387 0.36996 Eigenvalues --- 0.39660 0.40498 0.40982 0.41841 0.42352 Eigenvalues --- 0.42886 0.44166 0.45359 0.45831 0.46537 Eigenvalues --- 0.46737 0.46826 0.47504 0.47540 0.47797 Eigenvalues --- 0.47982 0.48330 0.49147 0.50923 0.51470 Eigenvalues --- 0.52336 0.53790 0.54137 0.56084 0.59228 Eigenvalues --- 0.63834 0.67599 1.26128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.09506998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93524564D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -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=-1.384872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965423 7.979017 6.698545 2 9 0 -1.994853 10.816552 2.790159 3 9 0 2.389861 9.347523 -0.042765 4 8 0 1.083865 8.428608 4.478998 5 7 0 1.111213 11.213439 5.091373 6 7 0 2.123739 10.940278 5.942237 7 7 0 2.684198 12.647523 4.567208 8 7 0 -0.489077 7.380159 6.492150 9 7 0 3.766010 4.200563 11.973163 10 6 0 3.039595 11.825032 5.587928 11 6 0 1.462956 12.228920 4.281328 12 6 0 -0.109884 10.438921 5.113594 13 6 0 -0.053385 9.196319 4.181821 14 6 0 -1.352369 8.343988 4.379152 15 6 0 -1.368968 7.118748 3.455543 16 6 0 -1.474967 7.895318 5.809769 17 6 0 -2.183585 7.277633 8.053906 18 6 0 -0.863876 7.030633 7.772014 19 6 0 2.981152 4.682655 11.262830 20 6 0 0.123825 6.434239 8.682000 21 6 0 -0.110418 6.363716 10.063712 22 6 0 0.820141 5.787995 10.913047 23 6 0 2.016446 5.274517 10.390343 24 6 0 2.266060 5.346386 9.012739 25 6 0 1.325710 5.921509 8.172204 26 6 0 0.070947 9.646302 2.730034 27 6 0 1.187498 9.285904 1.973626 28 6 0 1.301718 9.710973 0.658688 29 6 0 0.337331 10.494435 0.043745 30 6 0 -0.781226 10.861122 0.785599 31 6 0 -0.893295 10.436207 2.099748 32 1 0 3.996157 11.881760 6.090255 33 1 0 0.807127 12.628787 3.520618 34 1 0 0.900371 7.982361 5.329519 35 1 0 -2.211011 8.978542 4.143414 36 1 0 -2.733781 7.069913 8.960450 37 1 0 -1.020501 6.777302 10.485579 38 1 0 0.631022 5.740889 11.980038 39 1 0 3.191110 4.949377 8.608499 40 1 0 1.514283 5.970361 7.105656 41 1 0 1.960592 8.673591 2.420558 42 1 0 0.460212 10.807775 -0.986853 43 1 0 -1.568150 11.472144 0.357352 44 1 0 -0.941392 11.088180 4.835028 45 1 0 -0.252763 10.114977 6.145852 46 1 0 -0.488793 6.497077 3.635192 47 1 0 -2.263926 6.518194 3.637242 48 1 0 -1.370856 7.426648 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926367 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639531 4.246522 4.795453 0.000000 5 N 5.446416 3.885969 5.610343 2.851496 0.000000 6 N 5.936383 5.187843 6.199027 3.087215 1.350480 7 N 7.632546 5.329529 5.677014 4.513102 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383735 9 N 9.349358 12.699859 13.144105 9.012923 10.177790 10 C 7.217031 5.847240 6.185864 4.073119 2.083091 11 C 6.596602 4.021793 5.278199 3.824285 1.345771 12 C 4.088679 3.015636 5.833345 2.422624 1.446184 13 C 4.036792 2.886378 4.882565 1.403933 2.500469 14 C 2.848637 3.008531 5.879177 2.439746 3.848407 15 C 3.715615 3.808966 5.597713 2.963035 5.059024 16 C 1.737351 4.233430 7.162258 2.933081 4.267826 17 C 1.714705 6.345597 9.526643 4.978046 5.926454 18 C 2.543279 6.358551 8.776420 4.073326 5.346277 19 C 8.189044 11.583241 12.244472 7.978236 9.177946 20 C 3.982949 7.642464 9.473313 4.750202 6.058737 21 C 4.699425 8.734038 10.830298 6.072818 7.052400 22 C 6.073969 9.959512 11.626008 6.959840 7.963168 23 C 6.764814 10.225824 11.206184 6.764762 8.010576 24 C 6.297194 9.316577 9.900837 5.608252 7.150741 25 C 4.981850 7.997124 8.964134 4.470325 6.127156 26 C 5.267681 2.375001 3.626988 2.359587 3.018939 27 C 6.424917 3.624495 2.348469 2.650015 3.666273 28 C 7.595264 4.078340 1.344689 4.035676 4.684270 29 C 7.843588 3.617407 2.352822 4.949386 5.156977 30 C 6.931102 2.343744 3.610120 4.799675 4.716476 31 C 5.610743 1.354533 4.068748 3.687877 3.684014 32 H 8.004062 6.922248 6.827627 4.796025 3.125272 33 H 6.778769 3.415971 5.096022 4.317010 2.136106 34 H 4.101049 4.781559 5.739658 0.977851 3.246695 35 H 2.845502 2.292663 6.231233 3.357268 4.114676 36 H 2.448743 7.256433 10.606465 6.041845 6.850003 37 H 4.423626 8.745535 11.361453 6.575271 7.302121 38 H 6.770362 10.821804 12.674743 7.980884 8.810964 39 H 7.122467 9.755564 9.738072 5.796405 7.478944 40 H 4.926277 7.377203 7.954356 3.623200 5.631134 41 H 6.561191 4.513805 2.589674 2.250743 3.782265 42 H 8.877060 4.504802 2.597535 5.993738 6.126435 43 H 7.373265 2.555470 4.509985 5.769250 5.445812 44 H 4.151660 2.316259 6.157922 3.361806 2.072339 45 H 3.496615 3.845486 6.772845 2.721915 2.044254 46 H 4.208797 4.651898 5.471659 2.629843 5.188887 47 H 3.463767 4.389286 6.573073 3.945369 5.962498 48 H 4.611301 3.468074 4.882077 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450130 6.443617 0.000000 9 N 9.192001 11.285815 7.632634 0.000000 10 C 1.321785 1.358185 5.746828 9.971531 0.000000 11 C 2.203600 1.322266 5.675267 11.354422 2.087132 12 C 2.434560 3.603242 3.376423 10.049545 3.473545 13 C 3.298534 4.421955 2.970839 10.012510 4.295787 14 C 4.611646 5.903359 2.477700 10.051605 5.733075 15 C 5.743408 6.944876 3.172305 10.365020 6.792025 16 C 4.715932 6.436307 1.304995 8.894183 5.989418 17 C 6.035492 8.042891 2.306719 7.760581 7.351292 18 C 5.249691 7.376250 1.378657 6.862565 6.556949 19 C 8.258433 10.409546 6.486787 1.163181 9.122581 20 C 5.640066 7.879842 2.462897 5.393197 6.865540 21 C 6.551560 8.803843 3.732639 4.832384 7.731830 22 C 7.276973 9.528772 4.877845 3.510261 8.350370 23 C 7.204027 9.418917 5.089920 2.592233 8.186530 24 C 6.382779 8.558281 4.252103 3.510964 7.368890 25 C 5.549563 7.751177 2.871183 4.833633 6.668393 26 C 4.025739 4.383106 4.427476 11.346585 4.661254 27 C 4.400383 4.501918 5.182646 11.510871 4.789636 28 C 5.486602 5.080463 6.532145 12.823989 5.637984 29 C 6.179178 5.532206 7.208577 13.916885 6.309571 30 C 5.919122 5.431479 6.690828 13.791374 6.212098 31 C 4.911344 4.876139 5.366192 12.572856 5.437265 32 H 2.101011 2.151116 6.367359 9.677932 1.081925 33 H 3.232455 2.149209 6.169136 12.297783 3.147015 34 H 3.259038 5.052414 1.909168 8.164061 4.405584 35 H 5.086672 6.132218 3.322115 10.948006 6.144753 36 H 6.905422 8.931115 3.350740 7.717311 8.204690 37 H 6.917989 9.122028 4.073490 5.635883 8.121019 38 H 8.106595 10.337657 5.835987 3.492965 9.147518 39 H 6.643728 8.709215 4.891974 3.494596 7.511420 40 H 5.140531 7.238571 2.525346 5.647573 6.237568 41 H 4.191266 4.574260 4.924602 10.701392 4.596528 42 H 7.127213 6.259264 8.281617 14.917961 7.135529 43 H 6.715941 6.098103 7.452817 14.705653 6.979596 44 H 3.262333 3.955779 4.086570 10.979611 4.118017 45 H 2.523954 4.187081 2.766767 9.224337 3.751691 46 H 5.647107 6.983159 2.990325 9.638418 6.682051 47 H 6.642247 7.932052 3.470385 10.546048 7.752099 48 H 6.087270 6.954637 4.179374 11.327145 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392029 1.554173 0.000000 14 C 4.798784 2.543996 1.566131 0.000000 15 C 5.900472 3.918925 2.564087 1.534452 0.000000 16 C 5.454139 2.969516 2.522640 1.504326 2.481265 17 C 7.214212 4.789511 4.817899 3.915590 4.672664 18 C 6.679912 4.387725 4.270431 3.670836 4.346815 19 C 10.391940 8.972303 8.928732 8.920189 9.263466 20 C 7.398481 5.368950 5.283190 4.933638 5.478397 21 C 8.385230 6.411783 6.528670 6.146392 6.769188 22 C 9.267061 7.491977 7.595335 7.344704 7.885268 23 C 9.273087 7.683517 7.629579 7.543539 7.934334 24 C 8.390501 6.839763 6.598452 6.599149 6.872926 25 C 7.412232 5.641191 5.343167 5.237151 5.562513 26 C 3.318753 2.518393 1.525001 2.537999 2.998041 27 C 3.750028 3.587763 2.534549 3.622800 3.664445 28 C 4.414700 4.729557 3.809677 4.770187 4.655598 29 C 4.715144 5.089838 4.354474 5.125941 5.093828 30 C 4.373482 4.400056 3.851707 4.424454 4.634588 31 C 3.677639 3.114001 2.564722 3.127909 3.615243 32 H 3.132067 4.460407 5.220393 6.637050 7.642811 33 H 1.081057 2.859019 3.599931 4.874423 5.924538 34 H 4.410042 2.664944 1.923682 2.471600 3.067166 35 H 4.907343 2.736547 2.168930 1.093389 2.154307 36 H 8.131553 5.747466 5.877195 4.951753 5.671781 37 H 8.624409 6.564671 6.820874 6.312930 7.046943 38 H 10.102316 8.352754 8.556903 8.275471 8.863716 39 H 8.643071 7.296987 6.939649 7.074882 7.214806 40 H 6.866515 5.155023 4.627440 4.613634 4.791164 41 H 4.043572 3.828277 2.726058 3.862698 3.817682 42 H 5.547872 6.138120 5.438361 6.176545 6.057203 43 H 5.015765 5.080937 4.701112 5.099686 5.347011 44 H 2.718228 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732538 4.178644 46 H 6.089404 4.226982 2.788242 2.170327 1.092454 47 H 6.849591 4.710798 3.515027 2.171380 1.092991 48 H 5.882599 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433070 0.000000 18 C 2.229690 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206887 4.270345 1.429052 2.800965 24 C 5.545390 4.944534 3.764649 2.452509 2.425280 25 C 4.161828 3.764070 2.486884 3.718496 1.402609 26 C 3.865302 6.247969 5.756490 10.291535 6.763582 27 C 4.872210 7.236515 6.551006 10.521236 7.366524 28 C 6.127007 8.529814 7.904013 11.855475 8.746311 29 C 6.579275 8.992526 8.553769 12.908696 9.547263 30 C 5.875334 8.224128 7.968028 12.731901 9.097778 31 C 4.534171 6.862466 6.616147 11.492465 7.770220 32 H 6.775219 7.952555 7.069771 8.922605 7.168513 33 H 5.731831 7.624297 7.225368 11.305275 8.091921 34 H 2.424963 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702956 36 H 3.491805 1.080595 2.215958 6.607602 2.940668 37 H 4.829047 2.741556 2.729861 4.583109 2.163347 38 H 6.866511 5.069330 4.648185 2.675323 3.408084 39 H 6.187385 5.883511 4.634031 2.675948 3.408585 40 H 3.784230 4.035141 2.687722 4.592601 2.152537 41 H 4.888305 7.131445 6.270168 9.754737 6.898846 42 H 7.643389 10.059170 9.630045 13.925766 10.617330 43 H 6.521596 8.786901 8.671807 13.628014 9.876388 44 H 3.380707 5.140475 5.009549 9.886037 6.131317 45 H 2.556095 3.926737 3.539921 8.133375 4.485722 46 H 2.767020 4.796522 4.187919 8.574002 5.084243 47 H 2.690502 4.482201 4.395347 9.435552 5.581935 48 H 3.436352 5.706920 5.403328 10.241732 6.526338 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790547 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036858 9.077969 9.032043 7.923394 6.713101 27 C 8.699037 9.606433 9.360529 8.138317 7.054121 28 C 10.082298 10.989702 10.719052 9.474690 8.415078 29 C 10.847260 11.854341 11.709785 10.519756 9.378720 30 C 10.332474 11.439676 11.458108 10.362630 9.132409 31 C 8.979020 10.110191 10.190368 9.147527 7.885506 32 H 7.943622 8.395259 8.128079 7.365138 6.854954 33 H 9.105222 10.071971 10.136116 9.237166 8.178860 34 H 5.104340 5.999788 5.847220 4.730706 3.536790 35 H 6.804390 8.074367 8.403292 7.546327 6.171304 36 H 2.932223 4.252800 5.275670 5.288827 4.291810 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248782 9.041552 8.664543 7.390566 6.407688 42 H 11.924356 12.920347 12.746741 11.536018 10.416958 43 H 11.065009 12.224409 12.325616 11.275717 10.012786 44 H 7.095788 8.254530 8.567905 7.791611 6.555225 45 H 5.426034 6.526871 6.826058 6.107616 4.917607 46 H 6.441026 7.428545 7.307732 6.150717 4.920181 47 H 6.779452 7.936120 8.091520 7.126702 5.814413 48 H 7.832109 8.935125 8.935175 7.822331 6.540116 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629887 5.619046 6.440050 7.202220 7.211413 33 H 3.172097 3.703071 4.116904 4.106679 3.623235 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059572 4.106497 36 H 7.302217 8.312807 9.601027 10.033281 9.220300 37 H 8.340917 9.144489 10.515080 11.166588 10.527319 38 H 10.056267 10.630384 12.016004 12.851363 12.390589 39 H 8.145727 8.175662 9.457382 10.594656 10.579506 40 H 5.894220 6.118606 7.456592 8.468946 8.314567 41 H 2.147720 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994403 4.058952 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324190 3.653533 4.732297 5.436896 5.220209 47 H 4.007458 4.726538 5.637326 5.957370 5.402896 48 H 2.666446 3.192165 3.926551 4.232583 3.843514 31 32 33 34 35 31 C 0.000000 32 H 6.474605 0.000000 33 H 3.117324 4.163051 0.000000 34 H 4.435089 5.036658 4.986992 0.000000 35 H 2.835090 7.123749 4.777166 3.475618 0.000000 36 H 7.860570 8.756938 8.545811 5.217594 5.207686 37 H 9.150187 8.398882 9.278512 5.632661 6.818051 38 H 11.044894 9.150080 10.910359 7.023258 8.942719 39 H 9.442007 7.419406 9.515421 5.019779 8.084186 40 H 7.127365 6.491177 7.595209 2.753125 5.630439 41 H 3.369629 5.282288 4.264292 3.172369 4.523660 42 H 3.390745 7.983848 4.873780 6.933488 6.066397 43 H 2.136478 7.999717 4.121409 6.557029 4.578820 44 H 2.812319 5.156041 2.675531 3.644547 2.557505 45 H 4.109067 4.601949 3.786088 2.558158 3.022578 46 H 4.247111 7.425425 6.268205 2.646997 3.063004 47 H 4.426437 8.600800 6.839906 3.875612 2.512434 48 H 3.062676 7.887861 5.748542 3.742688 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312351 0.000000 38 H 4.712336 2.456642 0.000000 39 H 6.302767 4.960081 4.306718 0.000000 40 H 4.763961 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804964 10.087227 7.326292 5.427411 42 H 11.096038 12.249650 13.922743 11.569330 9.486851 43 H 9.734045 11.176871 13.144218 11.544629 9.236375 44 H 6.031437 7.107647 9.061852 8.306717 6.113768 45 H 4.832166 5.528356 7.345165 6.678946 4.606682 46 H 5.807451 6.876703 8.453536 6.377370 4.041518 47 H 5.372309 6.965124 8.864941 7.545330 5.157992 48 H 6.703057 8.112084 9.924217 8.087367 5.702723 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994783 4.537603 0.000000 45 H 4.566657 7.201652 6.089243 1.771889 0.000000 46 H 3.494572 6.391090 6.054794 4.766831 4.410026 47 H 4.896183 6.870494 5.981923 4.905972 4.824392 48 H 3.557188 5.128730 4.539439 4.414295 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722097 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843546206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000020 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3172 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2255 201. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000591 0.000000335 2 9 0.000000353 0.000001036 0.000000612 3 9 -0.000000316 0.000000399 -0.000000097 4 8 -0.000000076 -0.000000054 -0.000000132 5 7 0.000000628 -0.000000227 0.000000517 6 7 0.000000565 -0.000000445 0.000000186 7 7 0.000001176 -0.000000420 0.000000471 8 7 -0.000000152 0.000000051 -0.000000174 9 7 -0.000000454 -0.000001983 -0.000001121 10 6 0.000000803 -0.000000709 0.000000237 11 6 0.000000718 -0.000000201 0.000000554 12 6 0.000000568 0.000000212 0.000000325 13 6 -0.000000007 0.000000366 0.000000179 14 6 -0.000000158 0.000000536 0.000000120 15 6 -0.000000605 0.000000829 -0.000000054 16 6 -0.000000148 0.000000401 0.000000142 17 6 -0.000000087 0.000000238 0.000000001 18 6 -0.000000151 -0.000000095 -0.000000108 19 6 -0.000000286 -0.000001703 -0.000000855 20 6 -0.000000199 -0.000000486 -0.000000412 21 6 -0.000000101 -0.000000682 -0.000000301 22 6 -0.000000206 -0.000001041 -0.000000499 23 6 -0.000000292 -0.000001298 -0.000000719 24 6 -0.000000432 -0.000001080 -0.000000791 25 6 -0.000000395 -0.000000679 -0.000000586 26 6 0.000000012 0.000000520 0.000000199 27 6 -0.000000155 0.000000354 0.000000065 28 6 -0.000000271 0.000000626 0.000000085 29 6 -0.000000027 0.000000910 0.000000331 30 6 0.000000100 0.000001072 0.000000589 31 6 0.000000080 0.000000930 0.000000412 32 1 0.000000919 -0.000001042 0.000000194 33 1 0.000000830 0.000000263 0.000000615 34 1 -0.000000164 -0.000000129 -0.000000107 35 1 -0.000000003 0.000000898 0.000000346 36 1 -0.000000033 0.000000182 0.000000056 37 1 0.000000077 -0.000000553 -0.000000154 38 1 -0.000000050 -0.000001210 -0.000000501 39 1 -0.000000567 -0.000001254 -0.000000915 40 1 -0.000000460 -0.000000579 -0.000000540 41 1 -0.000000287 0.000000103 -0.000000128 42 1 -0.000000087 0.000001075 0.000000378 43 1 0.000000227 0.000001362 0.000000697 44 1 0.000000595 0.000000433 0.000000608 45 1 0.000000471 0.000000042 0.000000305 46 1 -0.000000689 0.000000526 -0.000000254 47 1 -0.000000691 0.000000968 -0.000000085 48 1 -0.000000596 0.000000948 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001983 RMS 0.000000585 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 0.000000039 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= -4.55D-13 DEPred=-1.38D-11 R= 3.28D-02 Trust test= 3.28D-02 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 ITU= -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00195 0.00255 0.00307 0.00397 0.00490 Eigenvalues --- 0.00797 0.00943 0.01226 0.01434 0.01627 Eigenvalues --- 0.01798 0.01922 0.02042 0.02068 0.02080 Eigenvalues --- 0.02129 0.02141 0.02162 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02248 0.02254 0.02269 0.02299 0.02402 Eigenvalues --- 0.02481 0.02489 0.03100 0.04625 0.04640 Eigenvalues --- 0.04883 0.05103 0.05465 0.05542 0.05580 Eigenvalues --- 0.05762 0.06028 0.06492 0.06703 0.07153 Eigenvalues --- 0.07413 0.08531 0.08581 0.09868 0.12611 Eigenvalues --- 0.15065 0.15516 0.15809 0.15890 0.15954 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16017 Eigenvalues --- 0.16020 0.16122 0.16198 0.16909 0.18513 Eigenvalues --- 0.18946 0.19287 0.20746 0.21995 0.22081 Eigenvalues --- 0.22253 0.22909 0.22984 0.23358 0.23791 Eigenvalues --- 0.23978 0.24548 0.24770 0.24826 0.24975 Eigenvalues --- 0.25072 0.25122 0.25822 0.26193 0.26542 Eigenvalues --- 0.27351 0.29194 0.29470 0.29471 0.31099 Eigenvalues --- 0.32417 0.33498 0.34426 0.34481 0.34521 Eigenvalues --- 0.34584 0.34687 0.34815 0.35280 0.35352 Eigenvalues --- 0.35415 0.35438 0.35475 0.35491 0.35598 Eigenvalues --- 0.35696 0.35965 0.36094 0.36377 0.37000 Eigenvalues --- 0.39653 0.40482 0.41009 0.41849 0.42345 Eigenvalues --- 0.42861 0.44143 0.45358 0.45678 0.46523 Eigenvalues --- 0.46718 0.46823 0.47501 0.47547 0.47789 Eigenvalues --- 0.47984 0.48339 0.49103 0.50896 0.51412 Eigenvalues --- 0.52271 0.53771 0.54128 0.56101 0.59219 Eigenvalues --- 0.63869 0.67561 1.26104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.40187553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95004298D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 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2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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=-1.548762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979009 6.698545 2 9 0 -1.994853 10.816561 2.790160 3 9 0 2.389848 9.347508 -0.042772 4 8 0 1.083859 8.428609 4.478996 5 7 0 1.111223 11.213432 5.091374 6 7 0 2.123737 10.940272 5.942253 7 7 0 2.684232 12.647489 4.567204 8 7 0 -0.489079 7.380168 6.492153 9 7 0 3.766022 4.200587 11.973165 10 6 0 3.039607 11.825009 5.587940 11 6 0 1.462988 12.228897 4.281317 12 6 0 -0.109882 10.438926 5.113591 13 6 0 -0.053388 9.196322 4.181821 14 6 0 -1.352375 8.343996 4.379156 15 6 0 -1.368982 7.118757 3.455545 16 6 0 -1.474971 7.895324 5.809772 17 6 0 -2.183591 7.277623 8.053904 18 6 0 -0.863879 7.030632 7.772014 19 6 0 2.981161 4.682674 11.262831 20 6 0 0.123824 6.434242 8.682001 21 6 0 -0.110440 6.363672 10.063706 22 6 0 0.820122 5.787957 10.913041 23 6 0 2.016452 5.274530 10.390344 24 6 0 2.266087 5.346445 9.012747 25 6 0 1.325733 5.921562 8.172211 26 6 0 0.070942 9.646302 2.730033 27 6 0 1.187489 9.285897 1.973622 28 6 0 1.301708 9.710964 0.658683 29 6 0 0.337323 10.494430 0.043741 30 6 0 -0.781231 10.861123 0.785598 31 6 0 -0.893298 10.436211 2.099748 32 1 0 3.996165 11.881733 6.090277 33 1 0 0.807172 12.628759 3.520594 34 1 0 0.900366 7.982365 5.329519 35 1 0 -2.211016 8.978554 4.143421 36 1 0 -2.733789 7.069897 8.960446 37 1 0 -1.020543 6.777216 10.485570 38 1 0 0.630986 5.740815 11.980028 39 1 0 3.191156 4.949476 8.608510 40 1 0 1.514323 5.970447 7.105668 41 1 0 1.960581 8.673581 2.420553 42 1 0 0.460203 10.807768 -0.986857 43 1 0 -1.568152 11.472149 0.357352 44 1 0 -0.941383 11.088191 4.835024 45 1 0 -0.252766 10.114984 6.145850 46 1 0 -0.488808 6.497083 3.635189 47 1 0 -2.263941 6.518205 3.637247 48 1 0 -1.370873 7.426658 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926377 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795452 0.000000 5 N 5.446429 3.885975 5.610348 2.851490 0.000000 6 N 5.936385 5.187849 6.199051 3.087219 1.350480 7 N 7.632561 5.329542 5.677008 4.513084 2.192174 8 N 2.556075 5.270759 7.407015 2.761551 4.383727 9 N 9.349360 12.699857 13.144100 9.012920 10.177770 10 C 7.217037 5.847250 6.185881 4.073113 2.083091 11 C 6.596621 4.021804 5.278183 3.824265 1.345771 12 C 4.088694 3.015636 5.833345 2.422624 1.446184 13 C 4.036797 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879175 2.439746 3.848407 15 C 3.715606 3.808964 5.597709 2.963038 5.059023 16 C 1.737351 4.233433 7.162257 2.933081 4.267825 17 C 1.714705 6.345605 9.526642 4.978048 5.926464 18 C 2.543279 6.358555 8.776419 4.073327 5.346276 19 C 8.189046 11.583240 12.244467 7.978233 9.177927 20 C 3.982950 7.642467 9.473311 4.750201 6.058730 21 C 4.699424 8.734054 10.830309 6.072833 7.052426 22 C 6.073968 9.959525 11.626017 6.959852 7.963186 23 C 6.764816 10.225824 11.206180 6.764760 8.010560 24 C 6.297196 9.316564 9.900820 5.608234 7.150693 25 C 4.981853 7.997111 8.964116 4.470305 6.127109 26 C 5.267685 2.375001 3.626988 2.359587 3.018942 27 C 6.424919 3.624495 2.348469 2.650015 3.666276 28 C 7.595266 4.078340 1.344689 4.035676 4.684276 29 C 7.843592 3.617407 2.352822 4.949385 5.156983 30 C 6.931107 2.343744 3.610120 4.799675 4.716483 31 C 5.610749 1.354533 4.068748 3.687877 3.684020 32 H 8.004064 6.922258 6.827653 4.796022 3.125272 33 H 6.778796 3.415983 5.095984 4.316985 2.136106 34 H 4.101051 4.781559 5.739658 0.977851 3.246686 35 H 2.845503 2.292665 6.231234 3.357268 4.114677 36 H 2.448742 7.256441 10.606464 6.041848 6.850015 37 H 4.423623 8.745565 11.361476 6.575297 7.302177 38 H 6.770360 10.821825 12.674760 7.980903 8.811000 39 H 7.122470 9.755541 9.738042 5.796374 7.478871 40 H 4.926282 7.377177 7.954324 3.623156 5.631053 41 H 6.561191 4.513804 2.589675 2.250742 3.782266 42 H 8.877063 4.504802 2.597535 5.993738 6.126441 43 H 7.373272 2.555470 4.509985 5.769250 5.445819 44 H 4.151684 2.316258 6.157919 3.361806 2.072340 45 H 3.496628 3.845482 6.772847 2.721917 2.044253 46 H 4.208789 4.651895 5.471652 2.629845 5.188884 47 H 3.463752 4.389285 6.573069 3.945371 5.962497 48 H 4.611293 3.468070 4.882075 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191972 11.285773 7.632635 0.000000 10 C 1.321785 1.358185 5.746812 9.971489 0.000000 11 C 2.203600 1.322266 5.675256 11.354393 2.087132 12 C 2.434559 3.603242 3.376422 10.049540 3.473545 13 C 3.298539 4.421949 2.970838 10.012508 4.295788 14 C 4.611646 5.903355 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172310 10.365029 6.792023 16 C 4.715926 6.436304 1.304995 8.894184 5.989411 17 C 6.035490 8.042899 2.306719 7.760583 7.351292 18 C 5.249682 7.376244 1.378657 6.862566 6.556938 19 C 8.258406 10.409508 6.486787 1.163181 9.122541 20 C 5.640051 7.879827 2.462897 5.393198 6.865521 21 C 6.551579 8.803867 3.732643 4.832384 7.731848 22 C 7.276984 9.528784 4.877848 3.510261 8.350378 23 C 7.204003 9.418886 5.089921 2.592233 8.186495 24 C 6.382719 8.558209 4.252101 3.510965 7.368815 25 C 5.549502 7.751109 2.871179 4.833634 6.668322 26 C 4.025753 4.383104 4.427475 11.346582 4.661263 27 C 4.400403 4.501911 5.182644 11.510867 4.789648 28 C 5.486623 5.080461 6.532143 12.823985 5.638001 29 C 6.179198 5.532211 7.208577 13.916881 6.309590 30 C 5.919138 5.431489 6.690827 13.791371 6.212115 31 C 4.911357 4.876147 5.366192 12.572853 5.437278 32 H 2.101011 2.151116 6.367339 9.677879 1.081925 33 H 3.232455 2.149209 6.169128 12.297758 3.147015 34 H 3.259033 5.052394 1.909166 8.164059 4.405571 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905421 8.931127 3.350740 7.717316 8.204693 37 H 6.918039 9.122089 4.073498 5.635882 8.121072 38 H 8.106626 10.337694 5.835991 3.492965 9.147549 39 H 6.643640 8.709106 4.891969 3.494597 7.511310 40 H 5.140436 7.238464 2.525338 5.647573 6.237458 41 H 4.191286 4.574246 4.924599 10.701387 4.596536 42 H 7.127234 6.259271 8.281616 14.917958 7.135550 43 H 6.715955 6.098118 7.452818 14.705650 6.979614 44 H 3.262331 3.955783 4.086574 10.979609 4.118018 45 H 2.523949 4.187082 2.766766 9.224335 3.751688 46 H 5.647111 6.983146 2.990331 9.638429 6.682047 47 H 6.642247 7.932046 3.470389 10.546058 7.752097 48 H 6.087277 6.954633 4.179379 11.327154 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214226 4.789525 4.817904 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391914 8.972298 8.928730 8.920190 9.263474 20 C 7.398473 5.368953 5.283191 4.933639 5.478400 21 C 8.385258 6.411812 6.528685 6.146397 6.769185 22 C 9.267079 7.491998 7.595347 7.344708 7.885268 23 C 9.273066 7.683515 7.629578 7.543540 7.934341 24 C 8.390443 6.839737 6.598436 6.599147 6.872940 25 C 7.412177 5.641164 5.343149 5.237148 5.562527 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750013 3.587764 2.534549 3.622799 3.664442 28 C 4.414688 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093825 30 C 4.373485 4.400055 3.851707 4.424454 4.634585 31 C 3.677642 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642811 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410023 2.664943 1.923682 2.471600 3.067171 35 H 4.907346 2.736546 2.168929 1.093389 2.154307 36 H 8.131571 5.747480 5.877200 4.951752 5.671774 37 H 8.624471 6.564722 6.820903 6.312939 7.046936 38 H 10.102355 8.352789 8.556923 8.275477 8.863712 39 H 8.642982 7.296943 6.939622 7.074876 7.214824 40 H 6.866424 5.154970 4.627404 4.613627 4.791185 41 H 4.043552 3.828278 2.726058 3.862696 3.817679 42 H 5.547868 6.138120 5.438361 6.176545 6.057199 43 H 5.015772 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732536 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291532 6.763583 27 C 4.872210 7.236516 6.551006 10.521232 7.366523 28 C 6.127006 8.529815 7.904013 11.855472 8.746310 29 C 6.579276 8.992528 8.553770 12.908693 9.547263 30 C 5.875335 8.224133 7.968030 12.731899 9.097779 31 C 4.534173 6.862471 6.616150 11.492463 7.770222 32 H 6.775210 7.952549 7.069755 8.922556 7.168488 33 H 5.731834 7.624318 7.225373 11.305253 8.091918 34 H 2.424963 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741548 2.729862 4.583108 2.163347 38 H 6.866514 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888302 7.131444 6.270167 9.754733 6.898843 42 H 7.643389 10.059172 9.630046 13.925763 10.617330 43 H 6.521598 8.786907 8.671810 13.628012 9.876389 44 H 3.380717 5.140496 5.009561 9.886036 6.131324 45 H 2.556096 3.926751 3.539929 8.133374 4.485727 46 H 2.767020 4.796516 4.187920 8.574013 5.084248 47 H 2.690501 4.482190 4.395345 9.435561 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077981 9.032042 7.923379 6.713084 27 C 8.699050 9.606443 9.360526 8.138300 7.054103 28 C 10.082310 10.989712 10.719050 9.474673 8.415061 29 C 10.847273 11.854352 11.709783 10.519740 9.378704 30 C 10.332488 11.439688 11.458106 10.362615 9.132394 31 C 8.979035 10.110203 10.190367 9.147512 7.885491 32 H 7.943635 8.395261 8.128036 7.365052 6.854874 33 H 9.105254 10.071992 10.136100 9.237114 8.178811 34 H 5.104353 5.999799 5.847219 4.730690 3.536770 35 H 6.804395 8.074370 8.403292 7.546323 6.171300 36 H 2.932216 4.252797 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041561 8.664539 7.390547 6.407668 42 H 11.924369 12.920357 12.746739 11.536002 10.416942 43 H 11.065024 12.224421 12.325616 11.275704 10.012773 44 H 7.095820 8.254555 8.567907 7.791590 6.555204 45 H 5.426066 6.526896 6.826059 6.107592 4.917580 46 H 6.441024 7.428546 7.307741 6.150735 4.920199 47 H 6.779441 7.936113 8.091527 7.126722 5.814434 48 H 7.832109 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629900 5.619063 6.440074 7.202245 7.211434 33 H 3.172077 3.703037 4.116871 4.106656 3.623225 34 H 3.195929 3.611603 4.996583 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312808 9.601027 10.033283 9.220305 37 H 8.340944 9.144514 10.515105 11.166614 10.527346 38 H 10.056286 10.630402 12.016022 12.851382 12.390608 39 H 8.145699 8.175633 9.457354 10.594628 10.579480 40 H 5.894187 6.118572 7.456560 8.468917 8.314539 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437674 46 H 3.324185 3.653527 4.732290 5.436890 5.220204 47 H 4.007457 4.726535 5.637323 5.957367 5.402895 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474620 0.000000 33 H 3.117318 4.163052 0.000000 34 H 4.435089 5.036646 4.986971 0.000000 35 H 2.835092 7.123748 4.777172 3.475618 0.000000 36 H 7.860576 8.756935 8.545837 5.217596 5.207685 37 H 9.150216 8.398932 9.278577 5.632685 6.818061 38 H 11.044913 9.150107 10.910401 7.023274 8.942725 39 H 9.441982 7.419281 9.515339 5.019753 8.084179 40 H 7.127336 6.491060 7.595126 2.753082 5.630432 41 H 3.369629 5.282303 4.264256 3.172368 4.523660 42 H 3.390745 7.983875 4.873757 6.933488 6.066399 43 H 2.136478 7.999738 4.121408 6.557029 4.578822 44 H 2.812317 5.156040 2.675542 3.644547 2.557508 45 H 4.109065 4.601945 3.786093 2.558159 3.022572 46 H 4.247107 7.425422 6.268185 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887867 5.748527 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312331 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302778 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208478 8.804987 10.087244 7.326261 5.427373 42 H 11.096040 12.249675 13.922762 11.569303 9.486823 43 H 9.734051 11.176899 13.144238 11.544605 9.236349 44 H 6.031459 7.107703 9.061890 8.306678 6.113724 45 H 4.832182 5.528413 7.345203 6.678905 4.606630 46 H 5.807444 6.876695 8.453533 6.377394 4.041547 47 H 5.372296 6.965102 8.864927 7.545360 5.158029 48 H 6.703050 8.112080 9.924215 8.087384 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994780 4.537599 0.000000 45 H 4.566660 7.201652 6.089240 1.771889 0.000000 46 H 3.494566 6.391083 6.054790 4.766833 4.410028 47 H 4.896180 6.870492 5.981922 4.905976 4.824390 48 H 3.557188 5.128727 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846258303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3484 3357. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3412 658. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000009 0.000000622 0.000000235 2 9 0.000000278 0.000001051 0.000000641 3 9 -0.000000385 0.000000439 -0.000000070 4 8 -0.000000103 -0.000000017 -0.000000228 5 7 0.000000506 0.000000009 0.000000165 6 7 0.000000942 -0.000000694 0.000000477 7 7 0.000000684 -0.000000588 0.000000449 8 7 -0.000000230 0.000000036 -0.000000126 9 7 -0.000000496 -0.000001954 -0.000001161 10 6 0.000000842 -0.000000645 0.000000210 11 6 0.000001058 0.000000139 0.000000521 12 6 0.000000372 -0.000000012 0.000000351 13 6 0.000000106 0.000000401 0.000000138 14 6 -0.000000162 0.000000563 0.000000184 15 6 -0.000000540 0.000000766 -0.000000044 16 6 -0.000000130 0.000000441 -0.000000026 17 6 -0.000000018 0.000000239 -0.000000010 18 6 -0.000000155 -0.000000179 0.000000085 19 6 -0.000000101 -0.000001842 -0.000000684 20 6 -0.000000191 -0.000000491 -0.000000289 21 6 -0.000000075 -0.000000640 -0.000000472 22 6 -0.000000200 -0.000001002 -0.000000518 23 6 -0.000000479 -0.000001190 -0.000000799 24 6 -0.000000477 -0.000001086 -0.000000927 25 6 -0.000000430 -0.000000723 -0.000000502 26 6 0.000000031 0.000000529 0.000000249 27 6 -0.000000123 0.000000379 -0.000000010 28 6 -0.000000210 0.000000554 0.000000157 29 6 -0.000000037 0.000000936 0.000000327 30 6 0.000000141 0.000001085 0.000000460 31 6 0.000000100 0.000000918 0.000000470 32 1 0.000000896 -0.000001053 0.000000191 33 1 0.000000859 0.000000171 0.000000712 34 1 -0.000000184 -0.000000159 -0.000000032 35 1 -0.000000030 0.000000897 0.000000335 36 1 0.000000036 0.000000171 0.000000079 37 1 0.000000095 -0.000000484 -0.000000152 38 1 0.000000001 -0.000001186 -0.000000471 39 1 -0.000000566 -0.000001316 -0.000000890 40 1 -0.000000494 -0.000000609 -0.000000574 41 1 -0.000000282 0.000000118 -0.000000145 42 1 -0.000000087 0.000001067 0.000000391 43 1 0.000000211 0.000001360 0.000000709 44 1 0.000000585 0.000000454 0.000000523 45 1 0.000000474 0.000000048 0.000000415 46 1 -0.000000715 0.000000531 -0.000000269 47 1 -0.000000710 0.000000973 -0.000000073 48 1 -0.000000597 0.000000972 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001954 RMS 0.000000590 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 0.000000059 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= 1.05D-11 DEPred=-1.55D-11 R=-6.75D-01 Trust test=-6.75D-01 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00193 0.00272 0.00300 0.00392 0.00448 Eigenvalues --- 0.00804 0.00950 0.01253 0.01428 0.01629 Eigenvalues --- 0.01797 0.01922 0.02043 0.02068 0.02081 Eigenvalues --- 0.02128 0.02142 0.02161 0.02175 0.02187 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02255 0.02269 0.02299 0.02406 Eigenvalues --- 0.02480 0.02489 0.03107 0.04633 0.04640 Eigenvalues --- 0.04927 0.05103 0.05458 0.05541 0.05584 Eigenvalues --- 0.05719 0.06051 0.06540 0.06701 0.07150 Eigenvalues --- 0.07412 0.08536 0.08574 0.09896 0.12611 Eigenvalues --- 0.15080 0.15523 0.15828 0.15886 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16007 0.16017 Eigenvalues --- 0.16019 0.16124 0.16197 0.16898 0.18562 Eigenvalues --- 0.18980 0.19287 0.20804 0.22002 0.22121 Eigenvalues --- 0.22362 0.22945 0.23010 0.23346 0.23790 Eigenvalues --- 0.23979 0.24575 0.24778 0.24826 0.24976 Eigenvalues --- 0.25073 0.25121 0.25817 0.26203 0.26542 Eigenvalues --- 0.27362 0.29196 0.29448 0.29473 0.31088 Eigenvalues --- 0.32442 0.33492 0.34441 0.34489 0.34526 Eigenvalues --- 0.34613 0.34689 0.34817 0.35289 0.35354 Eigenvalues --- 0.35416 0.35439 0.35476 0.35491 0.35605 Eigenvalues --- 0.35699 0.35965 0.36094 0.36396 0.37009 Eigenvalues --- 0.39664 0.40507 0.41105 0.41891 0.42346 Eigenvalues --- 0.42882 0.44191 0.45361 0.45733 0.46522 Eigenvalues --- 0.46731 0.46828 0.47485 0.47540 0.47788 Eigenvalues --- 0.47984 0.48350 0.49122 0.50922 0.51473 Eigenvalues --- 0.52417 0.53802 0.54142 0.56078 0.59212 Eigenvalues --- 0.63839 0.67617 1.26171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-6.25616565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92945735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 -0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 -0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00001 0.00001 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 0.00000 0.00000 -2.92256 D8 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 0.00000 0.00000 0.00001 0.00001 3.11620 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D11 -3.13262 0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11409 -0.00000 0.00000 -0.00001 -0.00001 -3.11410 D13 0.03886 -0.00000 0.00000 -0.00001 -0.00001 0.03885 D14 -1.55659 0.00000 0.00000 0.00001 0.00001 -1.55657 D15 2.58038 0.00000 0.00000 0.00002 0.00002 2.58039 D16 0.54177 0.00000 0.00000 0.00002 0.00002 0.54179 D17 1.55216 0.00000 0.00000 0.00002 0.00002 1.55219 D18 -0.59406 0.00000 0.00000 0.00002 0.00002 -0.59403 D19 -2.63266 0.00000 0.00000 0.00002 0.00002 -2.63264 D20 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13369 -0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 0.00000 0.00000 -0.00000 -0.00000 0.00203 D25 3.13177 -0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 -0.00000 0.00000 -0.00001 -0.00001 -3.12398 D28 0.01389 -0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 0.00000 0.00000 -0.00000 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D85 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D94 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00485 D101 -3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.647528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965419 7.979023 6.698547 2 9 0 -1.994854 10.816548 2.790157 3 9 0 2.389866 9.347526 -0.042762 4 8 0 1.083867 8.428610 4.478999 5 7 0 1.111208 11.213443 5.091372 6 7 0 2.123738 10.940284 5.942234 7 7 0 2.684186 12.647536 4.567209 8 7 0 -0.489075 7.380156 6.492149 9 7 0 3.766006 4.200551 11.973162 10 6 0 3.039588 11.825044 5.587926 11 6 0 1.462946 12.228928 4.281329 12 6 0 -0.109886 10.438921 5.113594 13 6 0 -0.053383 9.196319 4.181821 14 6 0 -1.352366 8.343985 4.379152 15 6 0 -1.368962 7.118745 3.455544 16 6 0 -1.474965 7.895318 5.809768 17 6 0 -2.183582 7.277639 8.053908 18 6 0 -0.863874 7.030634 7.772014 19 6 0 2.981148 4.682644 11.262829 20 6 0 0.123826 6.434238 8.682001 21 6 0 -0.110410 6.363730 10.063714 22 6 0 0.820148 5.788007 10.913049 23 6 0 2.016444 5.274510 10.390342 24 6 0 2.266050 5.346365 9.012736 25 6 0 1.325702 5.921491 8.172201 26 6 0 0.070949 9.646302 2.730035 27 6 0 1.187501 9.285906 1.973627 28 6 0 1.301722 9.710975 0.658690 29 6 0 0.337333 10.494435 0.043745 30 6 0 -0.781225 10.861120 0.785598 31 6 0 -0.893294 10.436205 2.099748 32 1 0 3.996151 11.881775 6.090252 33 1 0 0.807114 12.628793 3.520621 34 1 0 0.900373 7.982361 5.329519 35 1 0 -2.211010 8.978538 4.143412 36 1 0 -2.733778 7.069921 8.960453 37 1 0 -1.020486 6.777330 10.485582 38 1 0 0.631035 5.740912 11.980041 39 1 0 3.191094 4.949342 8.608494 40 1 0 1.514269 5.970331 7.105652 41 1 0 1.960595 8.673594 2.420560 42 1 0 0.460215 10.807775 -0.986853 43 1 0 -1.568149 11.472141 0.357351 44 1 0 -0.941397 11.088177 4.835029 45 1 0 -0.252763 10.114977 6.145853 46 1 0 -0.488787 6.497075 3.635195 47 1 0 -2.263920 6.518190 3.637241 48 1 0 -1.370848 7.426643 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926363 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639530 4.246522 4.795453 0.000000 5 N 5.446409 3.885966 5.610342 2.851497 0.000000 6 N 5.936379 5.187840 6.199022 3.087214 1.350480 7 N 7.632539 5.329525 5.677017 4.513107 2.192174 8 N 2.556075 5.270759 7.407018 2.761553 4.383739 9 N 9.349358 12.699862 13.144107 9.012926 10.177801 10 C 7.217026 5.847237 6.185862 4.073122 2.083092 11 C 6.596594 4.021789 5.278203 3.824289 1.345771 12 C 4.088672 3.015636 5.833345 2.422624 1.446185 13 C 4.036789 2.886378 4.882565 1.403933 2.500469 14 C 2.848637 3.008531 5.879176 2.439746 3.848408 15 C 3.715619 3.808967 5.597714 2.963035 5.059024 16 C 1.737351 4.233429 7.162258 2.933081 4.267826 17 C 1.714705 6.345594 9.526643 4.978045 5.926451 18 C 2.543279 6.358550 8.776420 4.073326 5.346278 19 C 8.189044 11.583243 12.244473 7.978238 9.177956 20 C 3.982949 7.642464 9.473314 4.750202 6.058740 21 C 4.699425 8.734033 10.830294 6.072814 7.052393 22 C 6.073969 9.959509 11.626005 6.959837 7.963165 23 C 6.764814 10.225825 11.206185 6.764763 8.010584 24 C 6.297193 9.316582 9.900842 5.608259 7.150759 25 C 4.981849 7.997129 8.964139 4.470333 6.127175 26 C 5.267679 2.375001 3.626988 2.359587 3.018937 27 C 6.424916 3.624495 2.348469 2.650015 3.666272 28 C 7.595263 4.078340 1.344689 4.035676 4.684269 29 C 7.843587 3.617407 2.352822 4.949386 5.156975 30 C 6.931100 2.343744 3.610120 4.799675 4.716473 31 C 5.610740 1.354533 4.068747 3.687877 3.684012 32 H 8.004059 6.922244 6.827623 4.796028 3.125272 33 H 6.778760 3.415967 5.096030 4.317015 2.136106 34 H 4.101048 4.781560 5.739658 0.977851 3.246699 35 H 2.845501 2.292663 6.231233 3.357268 4.114676 36 H 2.448744 7.256430 10.606465 6.041844 6.849998 37 H 4.423626 8.745527 11.361445 6.575262 7.302104 38 H 6.770363 10.821799 12.674737 7.980878 8.810955 39 H 7.122466 9.755573 9.738081 5.796416 7.478972 40 H 4.926275 7.377212 7.954366 3.623215 5.631163 41 H 6.561191 4.513805 2.589674 2.250743 3.782265 42 H 8.877059 4.504802 2.597535 5.993739 6.126432 43 H 7.373263 2.555470 4.509985 5.769250 5.445809 44 H 4.151651 2.316259 6.157923 3.361806 2.072339 45 H 3.496609 3.845487 6.772845 2.721913 2.044254 46 H 4.208801 4.651900 5.471662 2.629843 5.188888 47 H 3.463773 4.389286 6.573073 3.945369 5.962498 48 H 4.611305 3.468077 4.882077 3.364855 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450136 6.443622 0.000000 9 N 9.192015 11.285833 7.632634 0.000000 10 C 1.321785 1.358185 5.746835 9.971550 0.000000 11 C 2.203600 1.322266 5.675271 11.354436 2.087132 12 C 2.434561 3.603242 3.376424 10.049551 3.473545 13 C 3.298533 4.421957 2.970839 10.012513 4.295788 14 C 4.611647 5.903360 2.477700 10.051605 5.733076 15 C 5.743408 6.944878 3.172303 10.365016 6.792026 16 C 4.715933 6.436308 1.304995 8.894183 5.989420 17 C 6.035490 8.042887 2.306719 7.760581 7.351290 18 C 5.249694 7.376252 1.378657 6.862565 6.556952 19 C 8.258447 10.409563 6.486787 1.163181 9.122599 20 C 5.640073 7.879849 2.462896 5.393197 6.865548 21 C 6.551554 8.803837 3.732638 4.832384 7.731825 22 C 7.276971 9.528770 4.877844 3.510262 8.350369 23 C 7.204039 9.418931 5.089920 2.592233 8.186545 24 C 6.382803 8.558309 4.252104 3.510965 7.368919 25 C 5.549586 7.751202 2.871184 4.833634 6.668420 26 C 4.025736 4.383107 4.427477 11.346588 4.661253 27 C 4.400380 4.501921 5.182646 11.510873 4.789635 28 C 5.486597 5.080465 6.532145 12.823991 5.637982 29 C 6.179174 5.532205 7.208578 13.916887 6.309567 30 C 5.919118 5.431476 6.690828 13.791376 6.212094 31 C 4.911341 4.876137 5.366192 12.572858 5.437262 32 H 2.101011 2.151116 6.367366 9.677954 1.081925 33 H 3.232455 2.149209 6.169139 12.297795 3.147015 34 H 3.259041 5.052421 1.909169 8.164063 4.405590 35 H 5.086673 6.132218 3.322115 10.948007 6.144754 36 H 6.905419 8.931109 3.350740 7.717311 8.204687 37 H 6.917972 9.122009 4.073488 5.635884 8.121000 38 H 8.106587 10.337647 5.835986 3.492965 9.147509 39 H 6.643763 8.709255 4.891975 3.494596 7.511462 40 H 5.140567 7.238609 2.525348 5.647574 6.237608 41 H 4.191264 4.574265 4.924602 10.701394 4.596528 42 H 7.127209 6.259263 8.281617 14.917964 7.135525 43 H 6.715937 6.098099 7.452817 14.705655 6.979591 44 H 3.262334 3.955778 4.086570 10.979616 4.118017 45 H 2.523955 4.187080 2.766769 9.224341 3.751692 46 H 5.647108 6.983164 2.990321 9.638412 6.682054 47 H 6.642247 7.932054 3.470383 10.546043 7.752101 48 H 6.087268 6.954639 4.179372 11.327140 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392031 1.554173 0.000000 14 C 4.798784 2.543996 1.566131 0.000000 15 C 5.900474 3.918925 2.564087 1.534452 0.000000 16 C 5.454139 2.969515 2.522639 1.504326 2.481265 17 C 7.214207 4.789506 4.817897 3.915590 4.672666 18 C 6.679913 4.387724 4.270430 3.670836 4.346814 19 C 10.391952 8.972308 8.928734 8.920189 9.263462 20 C 7.398485 5.368951 5.283191 4.933638 5.478395 21 C 8.385223 6.411776 6.528665 6.146390 6.769188 22 C 9.267058 7.491972 7.595332 7.344702 7.885267 23 C 9.273097 7.683521 7.629580 7.543538 7.934330 24 C 8.390523 6.839775 6.598459 6.599149 6.872920 25 C 7.412253 5.641203 5.343174 5.237152 5.562507 26 C 3.318754 2.518393 1.525001 2.537999 2.998042 27 C 3.750032 3.587763 2.534549 3.622800 3.664446 28 C 4.414703 4.729558 3.809677 4.770187 4.655599 29 C 4.715145 5.089838 4.354474 5.125940 5.093829 30 C 4.373481 4.400056 3.851707 4.424454 4.634589 31 C 3.677638 3.114001 2.564722 3.127909 3.615244 32 H 3.132067 4.460407 5.220394 6.637052 7.642812 33 H 1.081057 2.859019 3.599934 4.874424 5.924540 34 H 4.410048 2.664946 1.923683 2.471599 3.067164 35 H 4.907343 2.736548 2.168930 1.093389 2.154307 36 H 8.131546 5.747460 5.877193 4.951753 5.671784 37 H 8.624390 6.564655 6.820864 6.312927 7.046945 38 H 10.102306 8.352745 8.556897 8.275469 8.863716 39 H 8.643103 7.297005 6.939659 7.074883 7.214798 40 H 6.866547 5.155043 4.627452 4.613636 4.791154 41 H 4.043578 3.828278 2.726059 3.862698 3.817682 42 H 5.547872 6.138120 5.438361 6.176545 6.057204 43 H 5.015762 5.080937 4.701112 5.099686 5.347012 44 H 2.718228 1.091119 2.189606 2.811993 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178644 46 H 6.089408 4.226983 2.788242 2.170327 1.092454 47 H 6.849592 4.710797 3.515027 2.171380 1.092991 48 H 5.882601 4.241326 2.831436 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433070 0.000000 18 C 2.229690 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722692 3.028629 2.502869 3.717749 1.403200 22 C 5.979278 4.406368 3.774407 2.452365 2.424882 23 C 6.327734 5.206887 4.270344 1.429053 2.800965 24 C 5.545391 4.944533 3.764649 2.452510 2.425280 25 C 4.161829 3.764068 2.486884 3.718497 1.402609 26 C 3.865302 6.247968 5.756490 10.291537 6.763583 27 C 4.872210 7.236515 6.551006 10.521238 7.366524 28 C 6.127007 8.529814 7.904013 11.855477 8.746311 29 C 6.579275 8.992525 8.553769 12.908698 9.547263 30 C 5.875333 8.224127 7.968027 12.731903 9.097778 31 C 4.534171 6.862464 6.616146 11.492468 7.770220 32 H 6.775221 7.952554 7.069776 8.922626 7.168523 33 H 5.731830 7.624291 7.225367 11.305286 8.091924 34 H 2.424963 4.174890 3.159768 7.100839 3.773439 35 H 2.119404 4.264480 4.333112 9.803025 5.702956 36 H 3.491805 1.080595 2.215958 6.607602 2.940667 37 H 4.829045 2.741558 2.729861 4.583110 2.163346 38 H 6.866510 5.069332 4.648185 2.675324 3.408084 39 H 6.187386 5.883509 4.634031 2.675948 3.408586 40 H 3.784231 4.035139 2.687721 4.592602 2.152537 41 H 4.888305 7.131445 6.270169 9.754739 6.898846 42 H 7.643388 10.059169 9.630045 13.925768 10.617330 43 H 6.521595 8.786899 8.671806 13.628016 9.876388 44 H 3.380704 5.140467 5.009545 9.886041 6.131316 45 H 2.556094 3.926732 3.539919 8.133379 4.485722 46 H 2.767020 4.796523 4.187918 8.573996 5.084240 47 H 2.690503 4.482205 4.395347 9.435547 5.581933 48 H 3.436352 5.706922 5.403327 10.241728 6.526335 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790547 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036854 9.077966 9.032044 7.923400 6.713107 27 C 8.699033 9.606430 9.360530 8.138323 7.054127 28 C 10.082293 10.989698 10.719053 9.474695 8.415083 29 C 10.847256 11.854338 11.709786 10.519761 9.378725 30 C 10.332470 11.439673 11.458109 10.362635 9.132414 31 C 8.979015 10.110188 10.190369 9.147532 7.885511 32 H 7.943618 8.395259 8.128097 7.365171 6.854983 33 H 9.105214 10.071967 10.136125 9.237185 8.178878 34 H 5.104336 5.999786 5.847221 4.730712 3.536797 35 H 6.804389 8.074366 8.403292 7.546328 6.171306 36 H 2.932225 4.252801 5.275669 5.288824 4.291807 37 H 1.085023 2.132937 3.389761 3.875340 3.404231 38 H 2.147081 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248778 9.041549 8.664544 7.390572 6.407694 42 H 11.924352 12.920343 12.746742 11.536023 10.416963 43 H 11.065005 12.224406 12.325618 11.275722 10.012791 44 H 7.095779 8.254524 8.567908 7.791621 6.555234 45 H 5.426025 6.526865 6.826061 6.107627 4.917618 46 H 6.441025 7.428543 7.307726 6.150708 4.920172 47 H 6.779455 7.936121 8.091515 7.126693 5.814404 48 H 7.832109 8.935123 8.935170 7.822325 6.540110 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629886 5.619044 6.440046 7.202215 7.211408 33 H 3.172100 3.703077 4.116911 4.106683 3.623236 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043799 5.001903 5.059571 4.106496 36 H 7.302215 8.312806 9.601026 10.033279 9.220298 37 H 8.340908 9.144481 10.515072 11.166579 10.527310 38 H 10.056261 10.630379 12.015999 12.851358 12.390583 39 H 8.145736 8.175672 9.457392 10.594665 10.579515 40 H 5.894231 6.118618 7.456602 8.468956 8.314576 41 H 2.147720 1.082751 2.148129 3.405831 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744968 3.995998 4.936606 4.994405 4.058953 45 H 3.462984 4.491011 5.717395 6.142306 5.437677 46 H 3.324192 3.653536 4.732299 5.436899 5.220212 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192165 3.926551 4.232584 3.843516 31 32 33 34 35 31 C 0.000000 32 H 6.474602 0.000000 33 H 3.117324 4.163051 0.000000 34 H 4.435089 5.036664 4.986997 0.000000 35 H 2.835090 7.123750 4.777165 3.475618 0.000000 36 H 7.860568 8.756936 8.545803 5.217593 5.207686 37 H 9.150178 8.398864 9.278492 5.632653 6.818049 38 H 11.044888 9.150072 10.910348 7.023253 8.942718 39 H 9.442016 7.419453 9.515450 5.019789 8.084188 40 H 7.127374 6.491220 7.595237 2.753140 5.630442 41 H 3.369629 5.282287 4.264300 3.172368 4.523660 42 H 3.390745 7.983842 4.873784 6.933488 6.066396 43 H 2.136478 7.999712 4.121407 6.557029 4.578819 44 H 2.812320 5.156041 2.675529 3.644547 2.557504 45 H 4.109067 4.601950 3.786087 2.558158 3.022580 46 H 4.247113 7.425427 6.268210 2.646994 3.063004 47 H 4.426437 8.600802 6.839907 3.875610 2.512433 48 H 3.062678 7.887860 5.748545 3.742684 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312357 0.000000 38 H 4.712339 2.456642 0.000000 39 H 6.302764 4.960081 4.306718 0.000000 40 H 4.763957 4.301181 4.959073 2.472387 0.000000 41 H 8.208478 8.804956 10.087222 7.326302 5.427423 42 H 11.096037 12.249642 13.922737 11.569339 9.486860 43 H 9.734043 11.176862 13.144213 11.544638 9.236383 44 H 6.031429 7.107630 9.061842 8.306733 6.113785 45 H 4.832160 5.528339 7.345154 6.678962 4.606702 46 H 5.807453 6.876704 8.453535 6.377359 4.041505 47 H 5.372314 6.965131 8.864944 7.545317 5.157977 48 H 6.703060 8.112085 9.924216 8.087359 5.702714 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481231 5.994785 4.537604 0.000000 45 H 4.566656 7.201652 6.089244 1.771890 0.000000 46 H 3.494574 6.391092 6.054797 4.766831 4.410026 47 H 4.896183 6.870495 5.981924 4.905970 4.824392 48 H 3.557187 5.128731 4.539442 4.414295 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722097 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1841723272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000025 0.000012 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3148 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2421 1731. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000020 0.000000572 0.000000393 2 9 0.000000387 0.000001019 0.000000590 3 9 -0.000000278 0.000000388 -0.000000127 4 8 -0.000000045 -0.000000070 -0.000000218 5 7 0.000000695 -0.000000210 0.000000578 6 7 0.000000493 -0.000000385 0.000000147 7 7 0.000001278 -0.000000338 0.000000367 8 7 -0.000000177 0.000000066 -0.000000188 9 7 -0.000000453 -0.000001990 -0.000001121 10 6 0.000000744 -0.000000832 0.000000313 11 6 0.000000537 -0.000000329 0.000000612 12 6 0.000000686 0.000000222 0.000000280 13 6 0.000000001 0.000000473 0.000000187 14 6 -0.000000161 0.000000449 0.000000098 15 6 -0.000000625 0.000000859 -0.000000041 16 6 -0.000000097 0.000000376 0.000000199 17 6 -0.000000091 0.000000285 -0.000000059 18 6 -0.000000115 -0.000000117 -0.000000107 19 6 -0.000000394 -0.000001619 -0.000000956 20 6 -0.000000192 -0.000000470 -0.000000461 21 6 -0.000000085 -0.000000701 -0.000000324 22 6 -0.000000090 -0.000001098 -0.000000523 23 6 -0.000000295 -0.000001306 -0.000000694 24 6 -0.000000455 -0.000001074 -0.000000696 25 6 -0.000000390 -0.000000670 -0.000000553 26 6 0.000000035 0.000000499 0.000000179 27 6 -0.000000156 0.000000340 0.000000085 28 6 -0.000000337 0.000000649 0.000000108 29 6 0.000000007 0.000000904 0.000000309 30 6 0.000000090 0.000001063 0.000000635 31 6 0.000000031 0.000000952 0.000000405 32 1 0.000000954 -0.000001028 0.000000202 33 1 0.000000839 0.000000300 0.000000605 34 1 -0.000000189 -0.000000150 -0.000000023 35 1 0.000000006 0.000000925 0.000000346 36 1 -0.000000053 0.000000173 0.000000068 37 1 0.000000062 -0.000000563 -0.000000139 38 1 -0.000000054 -0.000001216 -0.000000520 39 1 -0.000000580 -0.000001239 -0.000000904 40 1 -0.000000449 -0.000000582 -0.000000532 41 1 -0.000000302 0.000000108 -0.000000122 42 1 -0.000000087 0.000001076 0.000000376 43 1 0.000000224 0.000001365 0.000000692 44 1 0.000000601 0.000000427 0.000000622 45 1 0.000000465 0.000000065 0.000000286 46 1 -0.000000680 0.000000533 -0.000000250 47 1 -0.000000691 0.000000957 -0.000000093 48 1 -0.000000597 0.000000944 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001990 RMS 0.000000588 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 0.000000059 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= -2.41D-11 DEPred=-2.65D-11 R= 9.10D-01 Trust test= 9.10D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00195 0.00254 0.00308 0.00397 0.00494 Eigenvalues --- 0.00796 0.00942 0.01223 0.01439 0.01627 Eigenvalues --- 0.01798 0.01922 0.02042 0.02068 0.02079 Eigenvalues --- 0.02129 0.02141 0.02162 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02250 0.02253 0.02269 0.02299 0.02402 Eigenvalues --- 0.02481 0.02489 0.03099 0.04622 0.04641 Eigenvalues --- 0.04878 0.05103 0.05465 0.05543 0.05579 Eigenvalues --- 0.05762 0.06034 0.06496 0.06701 0.07154 Eigenvalues --- 0.07414 0.08529 0.08581 0.09865 0.12609 Eigenvalues --- 0.15049 0.15509 0.15814 0.15895 0.15953 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16017 Eigenvalues --- 0.16020 0.16123 0.16204 0.16912 0.18530 Eigenvalues --- 0.18946 0.19292 0.20729 0.21994 0.22065 Eigenvalues --- 0.22256 0.22907 0.22987 0.23359 0.23787 Eigenvalues --- 0.23977 0.24541 0.24770 0.24825 0.24979 Eigenvalues --- 0.25071 0.25123 0.25821 0.26198 0.26539 Eigenvalues --- 0.27348 0.29199 0.29470 0.29480 0.31103 Eigenvalues --- 0.32399 0.33507 0.34420 0.34480 0.34521 Eigenvalues --- 0.34587 0.34687 0.34815 0.35280 0.35352 Eigenvalues --- 0.35415 0.35441 0.35477 0.35491 0.35599 Eigenvalues --- 0.35695 0.35965 0.36093 0.36379 0.37021 Eigenvalues --- 0.39648 0.40485 0.41038 0.41877 0.42342 Eigenvalues --- 0.42854 0.44144 0.45355 0.45644 0.46506 Eigenvalues --- 0.46715 0.46826 0.47496 0.47570 0.47780 Eigenvalues --- 0.47986 0.48353 0.49098 0.50880 0.51399 Eigenvalues --- 0.52290 0.53772 0.54130 0.56107 0.59230 Eigenvalues --- 0.63896 0.67570 1.26125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-7.34204899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95272953D-03 Quartic linear search produced a step of -0.25208. Iteration 1 RMS(Cart)= 0.00001166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 -0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 -0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 -0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 -0.00000 0.00000 0.00000 1.84787 R7 2.55204 -0.00000 -0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 -0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 -0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 -0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 -0.00000 -0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 -0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 -0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 -0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 -0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 -0.00000 -0.00000 0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 -0.00000 0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 -0.00000 0.00000 -0.00000 2.61764 R36 2.05040 0.00000 -0.00000 0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 -0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 -0.00000 0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 -0.00000 0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 -0.00000 0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 -0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 -0.00000 -0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 -0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 -0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 -0.00000 -0.00000 0.00000 0.00000 2.11187 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 -0.00000 -0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 -0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 -0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 -0.00000 -0.00000 0.00000 0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 -0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 -0.00000 0.00000 0.00000 1.96957 A16 1.89743 0.00000 0.00000 -0.00000 0.00000 1.89743 A17 1.85882 0.00000 -0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 0.00000 -0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.096628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979010 6.698543 2 9 0 -1.994851 10.816555 2.790161 3 9 0 2.389861 9.347520 -0.042764 4 8 0 1.083864 8.428606 4.478998 5 7 0 1.111214 11.213439 5.091372 6 7 0 2.123746 10.940276 5.942228 7 7 0 2.684195 12.647527 4.567204 8 7 0 -0.489077 7.380160 6.492151 9 7 0 3.766012 4.200569 11.973165 10 6 0 3.039599 11.825032 5.587917 11 6 0 1.462952 12.228925 4.281330 12 6 0 -0.109882 10.438921 5.113596 13 6 0 -0.053384 9.196319 4.181823 14 6 0 -1.352369 8.343989 4.379153 15 6 0 -1.368968 7.118750 3.455544 16 6 0 -1.474968 7.895318 5.809769 17 6 0 -2.183589 7.277624 8.053903 18 6 0 -0.863878 7.030630 7.772013 19 6 0 2.981152 4.682658 11.262832 20 6 0 0.123824 6.434237 8.682000 21 6 0 -0.110419 6.363716 10.063711 22 6 0 0.820140 5.787997 10.913047 23 6 0 2.016446 5.274519 10.390344 24 6 0 2.266059 5.346387 9.012740 25 6 0 1.325709 5.921508 8.172204 26 6 0 0.070948 9.646302 2.730036 27 6 0 1.187498 9.285903 1.973627 28 6 0 1.301719 9.710972 0.658689 29 6 0 0.337332 10.494435 0.043746 30 6 0 -0.781224 10.861123 0.785601 31 6 0 -0.893293 10.436209 2.099750 32 1 0 3.996164 11.881758 6.090239 33 1 0 0.807117 12.628795 3.520626 34 1 0 0.900370 7.982360 5.329520 35 1 0 -2.211011 8.978544 4.143415 36 1 0 -2.733786 7.069899 8.960446 37 1 0 -1.020502 6.777301 10.485578 38 1 0 0.631021 5.740892 11.980039 39 1 0 3.191110 4.949379 8.608500 40 1 0 1.514282 5.970358 7.105656 41 1 0 1.960591 8.673588 2.420559 42 1 0 0.460213 10.807775 -0.986852 43 1 0 -1.568147 11.472147 0.357354 44 1 0 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6.345600 9.526643 4.978047 5.926463 18 C 2.543279 6.358552 8.776419 4.073326 5.346281 19 C 8.189045 11.583240 12.244470 7.978234 9.177946 20 C 3.982949 7.642464 9.473312 4.750201 6.058739 21 C 4.699425 8.734037 10.830297 6.072817 7.052402 22 C 6.073969 9.959511 11.626006 6.959839 7.963169 23 C 6.764814 10.225823 11.206182 6.764761 8.010576 24 C 6.297194 9.316576 9.900835 5.608251 7.150741 25 C 4.981850 7.997124 8.964133 4.470325 6.127159 26 C 5.267683 2.375001 3.626988 2.359587 3.018937 27 C 6.424918 3.624495 2.348469 2.650015 3.666271 28 C 7.595265 4.078340 1.344689 4.035676 4.684269 29 C 7.843590 3.617407 2.352822 4.949386 5.156974 30 C 6.931104 2.343744 3.610120 4.799675 4.716473 31 C 5.610745 1.354533 4.068748 3.687877 3.684011 32 H 8.004075 6.922242 6.827613 4.796024 3.125272 33 H 6.778772 3.415965 5.096037 4.317019 2.136106 34 H 4.101050 4.781559 5.739658 0.977851 3.246697 35 H 2.845503 2.292664 6.231233 3.357268 4.114676 36 H 2.448743 7.256437 10.606465 6.041846 6.850014 37 H 4.423626 8.745534 11.361452 6.575269 7.302123 38 H 6.770362 10.821803 12.674741 7.980882 8.810964 39 H 7.122467 9.755563 9.738070 5.796404 7.478945 40 H 4.926277 7.377204 7.954355 3.623200 5.631137 41 H 6.561191 4.513805 2.589675 2.250742 3.782265 42 H 8.877061 4.504802 2.597535 5.993738 6.126432 43 H 7.373268 2.555470 4.509985 5.769251 5.445808 44 H 4.151664 2.316259 6.157925 3.361807 2.072339 45 H 3.496625 3.845488 6.772845 2.721914 2.044254 46 H 4.208793 4.651899 5.471658 2.629841 5.188887 47 H 3.463763 4.389286 6.573070 3.945368 5.962499 48 H 4.611299 3.468075 4.882074 3.364854 5.263616 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450133 6.443619 0.000000 9 N 9.192001 11.285818 7.632634 0.000000 10 C 1.321785 1.358185 5.746832 9.971535 0.000000 11 C 2.203600 1.322266 5.675268 11.354424 2.087132 12 C 2.434560 3.603242 3.376421 10.049542 3.473545 13 C 3.298531 4.421956 2.970838 10.012508 4.295786 14 C 4.611647 5.903360 2.477700 10.051605 5.733075 15 C 5.743406 6.944876 3.172306 10.365022 6.792023 16 C 4.715936 6.436311 1.304995 8.894183 5.989422 17 C 6.035505 8.042901 2.306719 7.760582 7.351305 18 C 5.249699 7.376257 1.378657 6.862565 6.556958 19 C 8.258434 10.409551 6.486787 1.163181 9.122586 20 C 5.640073 7.879849 2.462896 5.393197 6.865549 21 C 6.551566 8.803849 3.732638 4.832384 7.731838 22 C 7.276978 9.528777 4.877844 3.510262 8.350377 23 C 7.204030 9.418923 5.089920 2.592233 8.186536 24 C 6.382781 8.558287 4.252103 3.510965 7.368895 25 C 5.549566 7.751184 2.871184 4.833634 6.668400 26 C 4.025733 4.383104 4.427475 11.346583 4.661248 27 C 4.400375 4.501918 5.182645 11.510869 4.789629 28 C 5.486593 5.080461 6.532144 12.823987 5.637975 29 C 6.179169 5.532200 7.208577 13.916883 6.309561 30 C 5.919115 5.431472 6.690827 13.791372 6.212089 31 C 4.911339 4.876134 5.366191 12.572854 5.437258 32 H 2.101011 2.151116 6.367363 9.677937 1.081925 33 H 3.232455 2.149209 6.169137 12.297784 3.147015 34 H 3.259037 5.052420 1.909167 8.164059 4.405587 35 H 5.086673 6.132217 3.322115 10.948006 6.144753 36 H 6.905438 8.931127 3.350740 7.717312 8.204706 37 H 6.917997 9.122033 4.073489 5.635884 8.121027 38 H 8.106601 10.337662 5.835986 3.492965 9.147525 39 H 6.643728 8.709221 4.891975 3.494596 7.511424 40 H 5.140534 7.238579 2.525347 5.647574 6.237574 41 H 4.191258 4.574263 4.924600 10.701390 4.596522 42 H 7.127205 6.259259 8.281616 14.917960 7.135519 43 H 6.715935 6.098095 7.452816 14.705651 6.979587 44 H 3.262334 3.955778 4.086566 10.979606 4.118018 45 H 2.523957 4.187081 2.766765 9.224331 3.751693 46 H 5.647104 6.983161 2.990325 9.638419 6.682050 47 H 6.642246 7.932052 3.470387 10.546052 7.752099 48 H 6.087265 6.954636 4.179375 11.327146 6.993950 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392031 1.554173 0.000000 14 C 4.798784 2.543997 1.566132 0.000000 15 C 5.900474 3.918925 2.564086 1.534451 0.000000 16 C 5.454141 2.969517 2.522640 1.504326 2.481264 17 C 7.214219 4.789516 4.817901 3.915590 4.672661 18 C 6.679917 4.387726 4.270431 3.670836 4.346814 19 C 10.391942 8.972299 8.928730 8.920189 9.263468 20 C 7.398485 5.368949 5.283190 4.933638 5.478397 21 C 8.385232 6.411781 6.528668 6.146391 6.769188 22 C 9.267063 7.491974 7.595333 7.344703 7.885269 23 C 9.273089 7.683514 7.629577 7.543539 7.934335 24 C 8.390504 6.839761 6.598451 6.599149 6.872927 25 C 7.412237 5.641190 5.343167 5.237151 5.562514 26 C 3.318754 2.518393 1.525001 2.537999 2.998040 27 C 3.750033 3.587763 2.534549 3.622800 3.664443 28 C 4.414704 4.729558 3.809677 4.770186 4.655596 29 C 4.715145 5.089838 4.354474 5.125940 5.093827 30 C 4.373480 4.400056 3.851707 4.424454 4.634587 31 C 3.677637 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220391 6.637050 7.642808 33 H 1.081057 2.859019 3.599936 4.874425 5.924541 34 H 4.410048 2.664944 1.923682 2.471600 3.067166 35 H 4.907342 2.736548 2.168930 1.093389 2.154307 36 H 8.131561 5.747472 5.877198 4.951753 5.671778 37 H 8.624410 6.564669 6.820872 6.312929 7.046943 38 H 10.102317 8.352751 8.556901 8.275470 8.863716 39 H 8.643075 7.296984 6.939648 7.074882 7.214807 40 H 6.866522 5.155023 4.627440 4.613635 4.791164 41 H 4.043580 3.828277 2.726058 3.862697 3.817680 42 H 5.547872 6.138120 5.438361 6.176545 6.057201 43 H 5.015760 5.080937 4.701113 5.099686 5.347010 44 H 2.718227 1.091119 2.189606 2.811993 4.224000 45 H 3.299832 1.091289 2.177408 2.732540 4.178645 46 H 6.089407 4.226982 2.788241 2.170327 1.092454 47 H 6.849592 4.710798 3.515027 2.171380 1.092991 48 H 5.882599 4.241326 2.831436 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229690 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722692 3.028628 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327735 5.206887 4.270345 1.429053 2.800965 24 C 5.545391 4.944534 3.764649 2.452510 2.425280 25 C 4.161829 3.764069 2.486884 3.718497 1.402609 26 C 3.865302 6.247971 5.756490 10.291533 6.763582 27 C 4.872210 7.236516 6.551006 10.521234 7.366523 28 C 6.127007 8.529814 7.904013 11.855474 8.746310 29 C 6.579275 8.992526 8.553769 12.908695 9.547262 30 C 5.875334 8.224130 7.968028 12.731900 9.097777 31 C 4.534172 6.862468 6.616147 11.492464 7.770220 32 H 6.775224 7.952570 7.069782 8.922612 7.168524 33 H 5.731832 7.624300 7.225370 11.305276 8.091923 34 H 2.424963 4.174891 3.159768 7.100836 3.773437 35 H 2.119404 4.264481 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829046 2.741557 2.729861 4.583109 2.163347 38 H 6.866511 5.069331 4.648185 2.675324 3.408084 39 H 6.187385 5.883510 4.634031 2.675948 3.408586 40 H 3.784231 4.035141 2.687722 4.592601 2.152538 41 H 4.888304 7.131445 6.270168 9.754735 6.898844 42 H 7.643388 10.059170 9.630045 13.925765 10.617329 43 H 6.521596 8.786903 8.671807 13.628012 9.876387 44 H 3.380706 5.140477 5.009547 9.886032 6.131314 45 H 2.556097 3.926745 3.539923 8.133370 4.485721 46 H 2.767019 4.796518 4.187917 8.574003 5.084242 47 H 2.690502 4.482198 4.395347 9.435555 5.581935 48 H 3.436352 5.706918 5.403327 10.241733 6.526337 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790547 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036857 9.077967 9.032042 7.923393 6.713100 27 C 8.699036 9.606431 9.360527 8.138316 7.054120 28 C 10.082296 10.989700 10.719051 9.474688 8.415077 29 C 10.847259 11.854340 11.709784 10.519755 9.378719 30 C 10.332473 11.439675 11.458106 10.362629 9.132408 31 C 8.979018 10.110190 10.190367 9.147526 7.885505 32 H 7.943633 8.395269 8.128087 7.365145 6.854961 33 H 9.105222 10.071970 10.136118 9.237170 8.178864 34 H 5.104338 5.999787 5.847219 4.730705 3.536789 35 H 6.804390 8.074366 8.403292 7.546327 6.171305 36 H 2.932225 4.252801 5.275670 5.288826 4.291809 37 H 1.085023 2.132937 3.389761 3.875340 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248780 9.041550 8.664541 7.390564 6.407686 42 H 11.924354 12.920345 12.746739 11.536016 10.416957 43 H 11.065008 12.224407 12.325615 11.275716 10.012786 44 H 7.095783 8.254525 8.567901 7.791608 6.555223 45 H 5.426032 6.526867 6.826054 6.107612 4.917605 46 H 6.441025 7.428545 7.307732 6.150718 4.920181 47 H 6.779453 7.936122 8.091522 7.126704 5.814415 48 H 7.832109 8.935125 8.935175 7.822331 6.540116 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629880 5.619036 6.440037 7.202207 7.211402 33 H 3.172104 3.703083 4.116917 4.106688 3.623238 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766023 4.043799 5.001903 5.059572 4.106496 36 H 7.302219 8.312807 9.601027 10.033282 9.220302 37 H 8.340915 9.144487 10.515078 11.166586 10.527317 38 H 10.056265 10.630382 12.016003 12.851362 12.390587 39 H 8.145726 8.175661 9.457381 10.594654 10.579505 40 H 5.894220 6.118606 7.456591 8.468946 8.314567 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995999 4.936607 4.994406 4.058954 45 H 3.462985 4.491011 5.717395 6.142306 5.437677 46 H 3.324189 3.653532 4.732296 5.436896 5.220209 47 H 4.007457 4.726536 5.637323 5.957368 5.402895 48 H 2.666445 3.192163 3.926548 4.232581 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474597 0.000000 33 H 3.117326 4.163051 0.000000 34 H 4.435089 5.036660 4.986999 0.000000 35 H 2.835090 7.123749 4.777164 3.475618 0.000000 36 H 7.860573 8.756958 8.545816 5.217595 5.207687 37 H 9.150186 8.398894 9.278509 5.632659 6.818050 38 H 11.044892 9.150091 10.910357 7.023256 8.942718 39 H 9.442006 7.419410 9.515426 5.019778 8.084187 40 H 7.127365 6.491183 7.595216 2.753125 5.630441 41 H 3.369629 5.282279 4.264307 3.172368 4.523660 42 H 3.390745 7.983834 4.873788 6.933488 6.066396 43 H 2.136478 7.999707 4.121408 6.557029 4.578820 44 H 2.812321 5.156042 2.675528 3.644545 2.557504 45 H 4.109068 4.601951 3.786086 2.558156 3.022581 46 H 4.247111 7.425422 6.268211 2.646996 3.063004 47 H 4.426436 8.600799 6.839908 3.875612 2.512434 48 H 3.062676 7.887855 5.748545 3.742687 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312354 0.000000 38 H 4.712338 2.456642 0.000000 39 H 6.302766 4.960081 4.306718 0.000000 40 H 4.763960 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804962 10.087225 7.326290 5.427410 42 H 11.096039 12.249648 13.922741 11.569329 9.486851 43 H 9.734048 11.176869 13.144216 11.544628 9.236375 44 H 6.031441 7.107642 9.061847 8.306713 6.113767 45 H 4.832175 5.528355 7.345161 6.678941 4.606681 46 H 5.807446 6.876701 8.453535 6.377371 4.041518 47 H 5.372304 6.965125 8.864943 7.545333 5.157994 48 H 6.703055 8.112083 9.924217 8.087368 5.702723 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481231 5.994786 4.537605 0.000000 45 H 4.566656 7.201653 6.089244 1.771889 0.000000 46 H 3.494570 6.391089 6.054795 4.766829 4.410026 47 H 4.896181 6.870492 5.981923 4.905971 4.824394 48 H 3.557185 5.128728 4.539439 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1842490230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000001 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2137. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2137. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3641 726. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000013 0.000000600 0.000000202 2 9 0.000000313 0.000001047 0.000000644 3 9 -0.000000366 0.000000423 -0.000000066 4 8 -0.000000111 -0.000000042 -0.000000061 5 7 0.000000635 0.000000038 0.000000341 6 7 0.000000714 -0.000000550 0.000000316 7 7 0.000000838 -0.000000448 0.000000420 8 7 -0.000000207 -0.000000013 -0.000000103 9 7 -0.000000396 -0.000002016 -0.000001066 10 6 0.000000877 -0.000000751 0.000000342 11 6 0.000000888 -0.000000123 0.000000426 12 6 0.000000411 0.000000094 0.000000344 13 6 0.000000010 0.000000321 0.000000111 14 6 -0.000000127 0.000000638 0.000000156 15 6 -0.000000581 0.000000755 -0.000000076 16 6 -0.000000180 0.000000417 0.000000032 17 6 0.000000015 0.000000240 0.000000089 18 6 -0.000000134 -0.000000126 -0.000000085 19 6 -0.000000475 -0.000001609 -0.000001017 20 6 -0.000000203 -0.000000473 -0.000000352 21 6 -0.000000075 -0.000000751 -0.000000334 22 6 -0.000000102 -0.000001052 -0.000000531 23 6 -0.000000285 -0.000001293 -0.000000727 24 6 -0.000000449 -0.000001121 -0.000000692 25 6 -0.000000365 -0.000000647 -0.000000503 26 6 -0.000000002 0.000000527 0.000000212 27 6 -0.000000179 0.000000384 0.000000043 28 6 -0.000000184 0.000000565 0.000000109 29 6 -0.000000055 0.000000925 0.000000331 30 6 0.000000107 0.000001089 0.000000504 31 6 0.000000142 0.000000886 0.000000491 32 1 0.000000929 -0.000001037 0.000000203 33 1 0.000000872 0.000000198 0.000000694 34 1 -0.000000133 -0.000000093 -0.000000175 35 1 -0.000000001 0.000000898 0.000000363 36 1 -0.000000015 0.000000203 0.000000081 37 1 0.000000062 -0.000000518 -0.000000156 38 1 -0.000000036 -0.000001191 -0.000000523 39 1 -0.000000601 -0.000001263 -0.000000912 40 1 -0.000000481 -0.000000594 -0.000000575 41 1 -0.000000276 0.000000112 -0.000000149 42 1 -0.000000087 0.000001076 0.000000378 43 1 0.000000223 0.000001361 0.000000699 44 1 0.000000608 0.000000468 0.000000582 45 1 0.000000469 -0.000000020 0.000000337 46 1 -0.000000716 0.000000531 -0.000000273 47 1 -0.000000703 0.000000976 -0.000000065 48 1 -0.000000603 0.000000959 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002016 RMS 0.000000584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000022 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 91 DE= -4.55D-13 DEPred=-1.10D-11 R= 4.15D-02 Trust test= 4.15D-02 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00194 0.00261 0.00304 0.00395 0.00465 Eigenvalues --- 0.00799 0.00946 0.01241 0.01429 0.01630 Eigenvalues --- 0.01797 0.01922 0.02043 0.02068 0.02081 Eigenvalues --- 0.02128 0.02141 0.02162 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02269 0.02299 0.02405 Eigenvalues --- 0.02481 0.02489 0.03102 0.04634 0.04641 Eigenvalues --- 0.04903 0.05105 0.05464 0.05542 0.05582 Eigenvalues --- 0.05741 0.06039 0.06518 0.06700 0.07159 Eigenvalues --- 0.07414 0.08536 0.08577 0.09884 0.12613 Eigenvalues --- 0.15090 0.15516 0.15823 0.15899 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16017 Eigenvalues --- 0.16020 0.16124 0.16201 0.16904 0.18543 Eigenvalues --- 0.18988 0.19295 0.20838 0.22001 0.22116 Eigenvalues --- 0.22312 0.22936 0.23006 0.23347 0.23785 Eigenvalues --- 0.23979 0.24560 0.24783 0.24826 0.24981 Eigenvalues --- 0.25072 0.25124 0.25817 0.26204 0.26546 Eigenvalues --- 0.27355 0.29201 0.29453 0.29475 0.31093 Eigenvalues --- 0.32451 0.33500 0.34439 0.34490 0.34525 Eigenvalues --- 0.34607 0.34687 0.34818 0.35291 0.35357 Eigenvalues --- 0.35415 0.35441 0.35476 0.35491 0.35606 Eigenvalues --- 0.35699 0.35964 0.36096 0.36394 0.37040 Eigenvalues --- 0.39647 0.40524 0.41041 0.41872 0.42346 Eigenvalues --- 0.42886 0.44181 0.45361 0.45783 0.46518 Eigenvalues --- 0.46744 0.46828 0.47506 0.47558 0.47778 Eigenvalues --- 0.47983 0.48370 0.49118 0.50959 0.51452 Eigenvalues --- 0.52369 0.53780 0.54139 0.56076 0.59226 Eigenvalues --- 0.63881 0.67570 1.26145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-9.05633624D-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= 1.94334543D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 -0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 -0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 -0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 -0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 -0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 -0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 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0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 -0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 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0.01389 D29 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92767 -0.00000 0.00000 -0.00001 -0.00001 0.92766 D31 3.04236 0.00000 0.00000 -0.00001 -0.00001 3.04235 D32 -1.12670 -0.00000 0.00000 -0.00001 -0.00001 -1.12671 D33 3.05633 -0.00000 0.00000 -0.00001 -0.00001 3.05632 D34 -1.11217 -0.00000 0.00000 -0.00001 -0.00001 -1.11217 D35 1.00196 -0.00000 0.00000 -0.00001 -0.00001 1.00195 D36 -1.13998 -0.00000 0.00000 -0.00001 -0.00001 -1.13998 D37 0.97471 -0.00000 0.00000 -0.00001 -0.00001 0.97471 D38 3.08884 -0.00000 0.00000 -0.00001 -0.00001 3.08883 D39 -1.05737 -0.00000 0.00000 -0.00000 -0.00000 -1.05738 D40 1.07234 -0.00000 0.00000 -0.00000 -0.00000 1.07234 D41 3.13638 -0.00000 0.00000 -0.00000 -0.00000 3.13638 D42 3.11621 -0.00000 0.00000 -0.00000 -0.00000 3.11621 D43 -1.03726 -0.00000 0.00000 -0.00000 -0.00000 -1.03726 D44 1.02678 -0.00000 0.00000 -0.00000 -0.00000 1.02678 D45 1.00881 0.00000 0.00000 -0.00000 -0.00000 1.00881 D46 3.13853 0.00000 0.00000 -0.00000 -0.00000 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-3.12885 D102 0.01315 -0.00000 0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.272493D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965424 7.979017 6.698546 2 9 0 -1.994854 10.816554 2.790159 3 9 0 2.389856 9.347516 -0.042767 4 8 0 1.083863 8.428610 4.478998 5 7 0 1.111216 11.213437 5.091373 6 7 0 2.123736 10.940279 5.942246 7 7 0 2.684212 12.647509 4.567206 8 7 0 -0.489077 7.380163 6.492151 9 7 0 3.766015 4.200569 11.973162 10 6 0 3.039598 11.825026 5.587935 11 6 0 1.462970 12.228910 4.281322 12 6 0 -0.109884 10.438924 5.113592 13 6 0 -0.053386 9.196321 4.181821 14 6 0 -1.352371 8.343991 4.379154 15 6 0 -1.368973 7.118752 3.455545 16 6 0 -1.474968 7.895321 5.809770 17 6 0 -2.183587 7.277632 8.053906 18 6 0 -0.863876 7.030634 7.772015 19 6 0 2.981155 4.682659 11.262829 20 6 0 0.123825 6.434241 8.682001 21 6 0 -0.110427 6.363697 10.063709 22 6 0 0.820133 5.787978 10.913044 23 6 0 2.016448 5.274520 10.390343 24 6 0 2.266071 5.346409 9.012741 25 6 0 1.325720 5.921531 8.172206 26 6 0 0.070945 9.646302 2.730033 27 6 0 1.187494 9.285901 1.973625 28 6 0 1.301714 9.710969 0.658686 29 6 0 0.337328 10.494431 0.043743 30 6 0 -0.781229 10.861120 0.785598 31 6 0 -0.893296 10.436207 2.099747 32 1 0 3.996157 11.881754 6.090268 33 1 0 0.807147 12.628774 3.520604 34 1 0 0.900369 7.982364 5.329520 35 1 0 -2.211013 8.978547 4.143417 36 1 0 -2.733783 7.069910 8.960450 37 1 0 -1.020518 6.777266 10.485575 38 1 0 0.631007 5.740856 11.980033 39 1 0 3.191128 4.949416 8.608502 40 1 0 1.514299 5.970397 7.105661 41 1 0 1.960588 8.673587 2.420556 42 1 0 0.460208 10.807770 -0.986856 43 1 0 -1.568151 11.472144 0.357351 44 1 0 -0.941389 11.088185 4.835025 45 1 0 -0.252766 10.114982 6.145851 46 1 0 -0.488799 6.497080 3.635192 47 1 0 -2.263932 6.518198 3.637245 48 1 0 -1.370862 7.426652 2.407120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926370 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639532 4.246522 4.795453 0.000000 5 N 5.446419 3.885972 5.610346 2.851494 0.000000 6 N 5.936381 5.187846 6.199040 3.087218 1.350480 7 N 7.632550 5.329536 5.677011 4.513094 2.192174 8 N 2.556075 5.270759 7.407017 2.761552 4.383733 9 N 9.349359 12.699859 13.144103 9.012922 10.177785 10 C 7.217031 5.847245 6.185873 4.073117 2.083091 11 C 6.596609 4.021798 5.278191 3.824276 1.345771 12 C 4.088684 3.015636 5.833345 2.422624 1.446184 13 C 4.036794 2.886378 4.882565 1.403933 2.500468 14 C 2.848637 3.008531 5.879176 2.439746 3.848407 15 C 3.715612 3.808964 5.597712 2.963036 5.059024 16 C 1.737351 4.233431 7.162258 2.933081 4.267826 17 C 1.714705 6.345599 9.526643 4.978046 5.926457 18 C 2.543279 6.358553 8.776420 4.073326 5.346277 19 C 8.189045 11.583241 12.244470 7.978235 9.177941 20 C 3.982949 7.642465 9.473312 4.750201 6.058735 21 C 4.699424 8.734045 10.830303 6.072824 7.052412 22 C 6.073968 9.959518 11.626012 6.959845 7.963177 23 C 6.764815 10.225824 11.206182 6.764761 8.010572 24 C 6.297195 9.316571 9.900829 5.608245 7.150723 25 C 4.981851 7.997118 8.964126 4.470317 6.127138 26 C 5.267682 2.375001 3.626988 2.359587 3.018941 27 C 6.424918 3.624495 2.348469 2.650016 3.666275 28 C 7.595265 4.078340 1.344689 4.035677 4.684273 29 C 7.843589 3.617407 2.352822 4.949386 5.156981 30 C 6.931104 2.343744 3.610120 4.799675 4.716479 31 C 5.610745 1.354533 4.068748 3.687877 3.684017 32 H 8.004060 6.922253 6.827642 4.796025 3.125272 33 H 6.778779 3.415977 5.096002 4.316997 2.136106 34 H 4.101049 4.781559 5.739659 0.977851 3.246691 35 H 2.845502 2.292663 6.231234 3.357268 4.114676 36 H 2.448743 7.256435 10.606465 6.041846 6.850007 37 H 4.423625 8.745549 11.361463 6.575282 7.302145 38 H 6.770361 10.821814 12.674750 7.980892 8.810981 39 H 7.122468 9.755554 9.738059 5.796392 7.478916 40 H 4.926279 7.377191 7.954342 3.623181 5.631102 41 H 6.561191 4.513804 2.589675 2.250743 3.782266 42 H 8.877061 4.504802 2.597535 5.993739 6.126438 43 H 7.373267 2.555470 4.509985 5.769251 5.445816 44 H 4.151669 2.316258 6.157920 3.361806 2.072340 45 H 3.496618 3.845484 6.772847 2.721916 2.044254 46 H 4.208795 4.651896 5.471656 2.629844 5.188886 47 H 3.463763 4.389284 6.573071 3.945370 5.962498 48 H 4.611299 3.468072 4.882077 3.364858 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450126 6.443611 0.000000 9 N 9.191993 11.285800 7.632635 0.000000 10 C 1.321785 1.358185 5.746822 9.971517 0.000000 11 C 2.203600 1.322266 5.675263 11.354413 2.087132 12 C 2.434560 3.603242 3.376424 10.049546 3.473545 13 C 3.298537 4.421953 2.970839 10.012510 4.295788 14 C 4.611647 5.903357 2.477700 10.051606 5.733074 15 C 5.743411 6.944873 3.172306 10.365023 6.792025 16 C 4.715929 6.436306 1.304995 8.894183 5.989415 17 C 6.035489 8.042893 2.306719 7.760582 7.351290 18 C 5.249687 7.376247 1.378657 6.862565 6.556944 19 C 8.258425 10.409533 6.486787 1.163181 9.122568 20 C 5.640061 7.879836 2.462896 5.393198 6.865533 21 C 6.551568 8.803854 3.732641 4.832384 7.731838 22 C 7.276979 9.528778 4.877846 3.510261 8.350374 23 C 7.204020 9.418906 5.089920 2.592233 8.186518 24 C 6.382757 8.558253 4.252102 3.510965 7.368861 25 C 5.549540 7.751149 2.871181 4.833634 6.668365 26 C 4.025747 4.383105 4.427476 11.346585 4.661259 27 C 4.400394 4.501915 5.182645 11.510870 4.789643 28 C 5.486613 5.080463 6.532144 12.823988 5.637994 29 C 6.179189 5.532209 7.208577 13.916884 6.309581 30 C 5.919131 5.431485 6.690827 13.791373 6.212107 31 C 4.911351 4.876143 5.366192 12.572855 5.437272 32 H 2.101011 2.151116 6.367351 9.677913 1.081925 33 H 3.232455 2.149209 6.169133 12.297775 3.147015 34 H 3.259037 5.052405 1.909167 8.164060 4.405579 35 H 5.086671 6.132218 3.322115 10.948006 6.144753 36 H 6.905419 8.931118 3.350740 7.717314 8.204688 37 H 6.918010 9.122054 4.073494 5.635883 8.121041 38 H 8.106609 10.337674 5.835989 3.492965 9.147532 39 H 6.643695 8.709172 4.891972 3.494596 7.511378 40 H 5.140494 7.238527 2.525342 5.647573 6.237524 41 H 4.191277 4.574253 4.924601 10.701390 4.596533 42 H 7.127225 6.259268 8.281617 14.917960 7.135540 43 H 6.715949 6.098111 7.452817 14.705652 6.979605 44 H 3.262332 3.955781 4.086574 10.979614 4.118017 45 H 2.523952 4.187081 2.766768 9.224340 3.751690 46 H 5.647110 6.983153 2.990326 9.638421 6.682050 47 H 6.642248 7.932049 3.470386 10.546050 7.752099 48 H 6.087274 6.954635 4.179376 11.327147 6.993957 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392025 1.554173 0.000000 14 C 4.798782 2.543996 1.566131 0.000000 15 C 5.900468 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969518 2.522640 1.504326 2.481264 17 C 7.214217 4.789516 4.817901 3.915590 4.672662 18 C 6.679912 4.387729 4.270432 3.670836 4.346815 19 C 10.391932 8.972303 8.928732 8.920190 9.263468 20 C 7.398478 5.368953 5.283191 4.933639 5.478398 21 C 8.385243 6.411797 6.528677 6.146394 6.769186 22 C 9.267070 7.491988 7.595341 7.344705 7.885267 23 C 9.273080 7.683518 7.629579 7.543539 7.934336 24 C 8.390478 6.839754 6.598446 6.599148 6.872930 25 C 7.412210 5.641181 5.343160 5.237149 5.562518 26 C 3.318749 2.518393 1.525001 2.537999 2.998039 27 C 3.750021 3.587764 2.534549 3.622800 3.664444 28 C 4.414694 4.729558 3.809677 4.770186 4.655596 29 C 4.715142 5.089838 4.354474 5.125940 5.093826 30 C 4.373484 4.400056 3.851707 4.424454 4.634586 31 C 3.677641 3.114001 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220395 6.637049 7.642812 33 H 1.081057 2.859020 3.599924 4.874421 5.924531 34 H 4.410033 2.664944 1.923682 2.471600 3.067168 35 H 4.907344 2.736546 2.168929 1.093389 2.154307 36 H 8.131559 5.747471 5.877197 4.951753 5.671779 37 H 8.624436 6.564694 6.820886 6.312934 7.046940 38 H 10.102335 8.352771 8.556912 8.275474 8.863714 39 H 8.643035 7.296971 6.939638 7.074879 7.214812 40 H 6.866478 5.155002 4.627425 4.613631 4.791171 41 H 4.043562 3.828278 2.726058 3.862698 3.817681 42 H 5.547870 6.138120 5.438361 6.176545 6.057201 43 H 5.015769 5.080937 4.701112 5.099686 5.347009 44 H 2.718231 1.091119 2.189606 2.811996 4.224002 45 H 3.299835 1.091289 2.177408 2.732537 4.178643 46 H 6.089398 4.226983 2.788241 2.170327 1.092454 47 H 6.849588 4.710798 3.515027 2.171380 1.092991 48 H 5.882595 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486884 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291534 6.763583 27 C 4.872210 7.236516 6.551006 10.521234 7.366523 28 C 6.127007 8.529814 7.904013 11.855474 8.746310 29 C 6.579275 8.992526 8.553770 12.908695 9.547263 30 C 5.875334 8.224130 7.968029 12.731901 9.097778 31 C 4.534172 6.862467 6.616148 11.492465 7.770221 32 H 6.775215 7.952550 7.069764 8.922588 7.168503 33 H 5.731832 7.624306 7.225371 11.305268 8.091921 34 H 2.424963 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866513 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408586 40 H 3.784229 4.035145 2.687722 4.592601 2.152538 41 H 4.888304 7.131445 6.270168 9.754735 6.898845 42 H 7.643389 10.059170 9.630045 13.925765 10.617330 43 H 6.521596 8.786903 8.671808 13.628013 9.876388 44 H 3.380712 5.140483 5.009555 9.886040 6.131322 45 H 2.556095 3.926742 3.539925 8.133378 4.485726 46 H 2.767020 4.796520 4.187919 8.574004 5.084244 47 H 2.690502 4.482197 4.395346 9.435554 5.581934 48 H 3.436352 5.706919 5.403328 10.241734 6.526338 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036865 9.077974 9.032043 7.923388 6.713094 27 C 8.699043 9.606437 9.360528 8.138310 7.054113 28 C 10.082303 10.989706 10.719051 9.474682 8.415070 29 C 10.847266 11.854346 11.709784 10.519749 9.378713 30 C 10.332480 11.439681 11.458107 10.362624 9.132402 31 C 8.979026 10.110197 10.190368 9.147521 7.885499 32 H 7.943627 8.395260 8.128064 7.365105 6.854922 33 H 9.105237 10.071982 10.136111 9.237146 8.178840 34 H 5.104345 5.999792 5.847219 4.730700 3.536781 35 H 6.804393 8.074369 8.403292 7.546325 6.171302 36 H 2.932220 4.252799 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248787 9.041556 8.664541 7.390558 6.407679 42 H 11.924361 12.920351 12.746740 11.536011 10.416951 43 H 11.065016 12.224414 12.325616 11.275711 10.012780 44 H 7.095803 8.254543 8.567909 7.791605 6.555218 45 H 5.426049 6.526884 6.826061 6.107609 4.917598 46 H 6.441024 7.428544 7.307734 6.150722 4.920187 47 H 6.779447 7.936116 8.091521 7.126708 5.814421 48 H 7.832108 8.935125 8.935176 7.822334 6.540119 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629895 5.619056 6.440063 7.202234 7.211424 33 H 3.172087 3.703054 4.116887 4.106667 3.623230 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059572 4.106497 36 H 7.302218 8.312807 9.601027 10.033281 9.220301 37 H 8.340929 9.144500 10.515091 11.166599 10.527331 38 H 10.056275 10.630392 12.016012 12.851372 12.390598 39 H 8.145715 8.175650 9.457370 10.594644 10.579495 40 H 5.894206 6.118592 7.456578 8.468934 8.314555 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744966 3.995996 4.936602 4.994401 4.058949 45 H 3.462984 4.491013 5.717396 6.142305 5.437675 46 H 3.324188 3.653531 4.732294 5.436893 5.220206 47 H 4.007457 4.726537 5.637324 5.957368 5.402895 48 H 2.666445 3.192165 3.926550 4.232581 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474613 0.000000 33 H 3.117321 4.163051 0.000000 34 H 4.435089 5.036654 4.986982 0.000000 35 H 2.835090 7.123749 4.777168 3.475618 0.000000 36 H 7.860572 8.756933 8.545822 5.217594 5.207686 37 H 9.150200 8.398902 9.278541 5.632670 6.818056 38 H 11.044903 9.150092 10.910379 7.023264 8.942722 39 H 9.441996 7.419358 9.515388 5.019768 8.084183 40 H 7.127352 6.491131 7.595174 2.753107 5.630436 41 H 3.369629 5.282297 4.264273 3.172369 4.523660 42 H 3.390745 7.983863 4.873768 6.933489 6.066397 43 H 2.136478 7.999728 4.121409 6.557029 4.578820 44 H 2.812318 5.156040 2.675536 3.644547 2.557506 45 H 4.109065 4.601947 3.786091 2.558159 3.022574 46 H 4.247109 7.425425 6.268195 2.646999 3.063004 47 H 4.426436 8.600800 6.839902 3.875613 2.512434 48 H 3.062674 7.887865 5.748534 3.742690 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312342 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763967 4.301181 4.959073 2.472385 0.000000 41 H 8.208478 8.804974 10.087234 7.326279 5.427395 42 H 11.096038 12.249661 13.922751 11.569319 9.486839 43 H 9.734047 11.176883 13.144227 11.544619 9.236363 44 H 6.031446 7.107673 9.061871 8.306703 6.113751 45 H 4.832171 5.528382 7.345183 6.678932 4.606663 46 H 5.807449 6.876699 8.453533 6.377377 4.041528 47 H 5.372305 6.965115 8.864934 7.545340 5.158006 48 H 6.703055 8.112082 9.924215 8.087372 5.702729 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994781 4.537601 0.000000 45 H 4.566659 7.201652 6.089241 1.771889 0.000000 46 H 3.494570 6.391086 6.054792 4.766832 4.410027 47 H 4.896182 6.870492 5.981922 4.905973 4.824391 48 H 3.557188 5.128728 4.539437 4.414294 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844276981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000016 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2439 612. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000082 0.000000626 0.000000279 2 9 0.000000283 0.000001063 0.000000625 3 9 -0.000000375 0.000000418 -0.000000063 4 8 -0.000000130 0.000000016 -0.000000162 5 7 0.000000655 -0.000000220 0.000000444 6 7 0.000000616 -0.000000529 0.000000163 7 7 0.000001010 -0.000000390 0.000000436 8 7 -0.000000170 0.000000036 -0.000000095 9 7 -0.000000403 -0.000002003 -0.000001075 10 6 0.000000834 -0.000000738 0.000000281 11 6 0.000000826 -0.000000118 0.000000596 12 6 0.000000487 0.000000212 0.000000359 13 6 0.000000086 0.000000336 0.000000207 14 6 -0.000000192 0.000000544 0.000000118 15 6 -0.000000569 0.000000791 -0.000000061 16 6 -0.000000046 0.000000405 0.000000147 17 6 -0.000000080 0.000000223 0.000000033 18 6 -0.000000163 -0.000000059 -0.000000245 19 6 -0.000000564 -0.000001562 -0.000001105 20 6 -0.000000201 -0.000000503 -0.000000332 21 6 -0.000000082 -0.000000682 -0.000000247 22 6 0.000000026 -0.000001131 -0.000000558 23 6 -0.000000267 -0.000001306 -0.000000656 24 6 -0.000000464 -0.000001110 -0.000000608 25 6 -0.000000293 -0.000000763 -0.000000570 26 6 -0.000000001 0.000000526 0.000000258 27 6 -0.000000126 0.000000366 0.000000011 28 6 -0.000000202 0.000000595 0.000000077 29 6 -0.000000069 0.000000925 0.000000368 30 6 0.000000137 0.000001081 0.000000504 31 6 0.000000121 0.000000928 0.000000392 32 1 0.000000931 -0.000001042 0.000000183 33 1 0.000000829 0.000000224 0.000000642 34 1 -0.000000171 -0.000000149 -0.000000110 35 1 -0.000000029 0.000000887 0.000000342 36 1 0.000000001 0.000000176 0.000000061 37 1 0.000000068 -0.000000503 -0.000000166 38 1 -0.000000046 -0.000001175 -0.000000532 39 1 -0.000000613 -0.000001259 -0.000000917 40 1 -0.000000500 -0.000000579 -0.000000562 41 1 -0.000000273 0.000000094 -0.000000132 42 1 -0.000000085 0.000001067 0.000000389 43 1 0.000000229 0.000001355 0.000000711 44 1 0.000000571 0.000000416 0.000000583 45 1 0.000000483 0.000000052 0.000000329 46 1 -0.000000696 0.000000521 -0.000000258 47 1 -0.000000701 0.000000974 -0.000000073 48 1 -0.000000600 0.000000964 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002003 RMS 0.000000585 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 0.000000029 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= 1.73D-11 DEPred=-5.27D-12 R=-3.28D+00 Trust test=-3.28D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00196 0.00264 0.00303 0.00395 0.00466 Eigenvalues --- 0.00803 0.00945 0.01243 0.01431 0.01628 Eigenvalues --- 0.01798 0.01923 0.02043 0.02068 0.02080 Eigenvalues --- 0.02128 0.02142 0.02162 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02250 0.02254 0.02269 0.02299 0.02403 Eigenvalues --- 0.02480 0.02489 0.03105 0.04626 0.04641 Eigenvalues --- 0.04904 0.05106 0.05461 0.05543 0.05582 Eigenvalues --- 0.05742 0.06046 0.06503 0.06699 0.07156 Eigenvalues --- 0.07413 0.08536 0.08585 0.09881 0.12614 Eigenvalues --- 0.15091 0.15518 0.15820 0.15893 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16018 Eigenvalues --- 0.16020 0.16124 0.16199 0.16909 0.18563 Eigenvalues --- 0.18984 0.19288 0.20775 0.22001 0.22100 Eigenvalues --- 0.22296 0.22910 0.22991 0.23354 0.23791 Eigenvalues --- 0.23977 0.24555 0.24779 0.24825 0.24981 Eigenvalues --- 0.25072 0.25122 0.25818 0.26207 0.26555 Eigenvalues --- 0.27359 0.29206 0.29466 0.29477 0.31101 Eigenvalues --- 0.32414 0.33508 0.34436 0.34487 0.34524 Eigenvalues --- 0.34605 0.34686 0.34816 0.35283 0.35355 Eigenvalues --- 0.35415 0.35439 0.35476 0.35492 0.35602 Eigenvalues --- 0.35696 0.35964 0.36095 0.36398 0.37040 Eigenvalues --- 0.39647 0.40507 0.40978 0.41843 0.42350 Eigenvalues --- 0.42868 0.44212 0.45358 0.45763 0.46517 Eigenvalues --- 0.46718 0.46825 0.47524 0.47561 0.47804 Eigenvalues --- 0.47991 0.48370 0.49137 0.50917 0.51440 Eigenvalues --- 0.52323 0.53783 0.54137 0.56092 0.59226 Eigenvalues --- 0.63918 0.67614 1.26122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-7.84636821D-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= 1.95541597D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 -0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 -0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 -0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 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0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.673784D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979010 6.698543 2 9 0 -1.994852 10.816556 2.790161 3 9 0 2.389858 9.347519 -0.042766 4 8 0 1.083862 8.428605 4.478996 5 7 0 1.111216 11.213435 5.091374 6 7 0 2.123743 10.940271 5.942237 7 7 0 2.684206 12.647514 4.567207 8 7 0 -0.489078 7.380160 6.492150 9 7 0 3.766016 4.200578 11.973166 10 6 0 3.039601 11.825022 5.587926 11 6 0 1.462962 12.228915 4.281329 12 6 0 -0.109882 10.438920 5.113595 13 6 0 -0.053386 9.196318 4.181821 14 6 0 -1.352371 8.343989 4.379153 15 6 0 -1.368973 7.118751 3.455542 16 6 0 -1.474969 7.895318 5.809769 17 6 0 -2.183589 7.277626 8.053903 18 6 0 -0.863878 7.030631 7.772013 19 6 0 2.981155 4.682666 11.262832 20 6 0 0.123824 6.434239 8.682000 21 6 0 -0.110424 6.363706 10.063710 22 6 0 0.820136 5.787989 10.913046 23 6 0 2.016448 5.274524 10.390344 24 6 0 2.266067 5.346403 9.012742 25 6 0 1.325716 5.921523 8.172206 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187495 9.285902 1.973626 28 6 0 1.301716 9.710972 0.658688 29 6 0 0.337330 10.494436 0.043745 30 6 0 -0.781226 10.861125 0.785601 31 6 0 -0.893294 10.436210 2.099749 32 1 0 3.996164 11.881747 6.090252 33 1 0 0.807133 12.628784 3.520620 34 1 0 0.900369 7.982359 5.329518 35 1 0 -2.211013 8.978546 4.143416 36 1 0 -2.733785 7.069902 8.960446 37 1 0 -1.020513 6.777281 10.485575 38 1 0 0.631013 5.740875 11.980036 39 1 0 3.191123 4.949405 8.608503 40 1 0 1.514293 5.970382 7.105659 41 1 0 1.960588 8.673586 2.420556 42 1 0 0.460211 10.807777 -0.986852 43 1 0 -1.568148 11.472150 0.357354 44 1 0 -0.941389 11.088180 4.835031 45 1 0 -0.252761 10.114975 6.145854 46 1 0 -0.488799 6.497079 3.635188 47 1 0 -2.263932 6.518197 3.637241 48 1 0 -1.370862 7.426652 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926372 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795452 0.000000 5 N 5.446422 3.885969 5.610344 2.851496 0.000000 6 N 5.936389 5.187843 6.199027 3.087214 1.350480 7 N 7.632553 5.329529 5.677012 4.513100 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383732 9 N 9.349359 12.699856 13.144102 9.012921 10.177778 10 C 7.217038 5.847240 6.185862 4.073118 2.083091 11 C 6.596609 4.021793 5.278198 3.824284 1.345771 12 C 4.088686 3.015637 5.833345 2.422624 1.446184 13 C 4.036795 2.886379 4.882565 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848407 15 C 3.715611 3.808966 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162258 2.933082 4.267827 17 C 1.714705 6.345600 9.526643 4.978047 5.926459 18 C 2.543279 6.358552 8.776419 4.073326 5.346276 19 C 8.189045 11.583238 12.244469 7.978233 9.177935 20 C 3.982949 7.642464 9.473312 4.750201 6.058733 21 C 4.699424 8.734040 10.830300 6.072821 7.052403 22 C 6.073968 9.959513 11.626009 6.959842 7.963168 23 C 6.764814 10.225822 11.206182 6.764760 8.010567 24 C 6.297195 9.316572 9.900832 5.608246 7.150724 25 C 4.981851 7.997120 8.964129 4.470319 6.127142 26 C 5.267683 2.375001 3.626988 2.359587 3.018939 27 C 6.424918 3.624495 2.348469 2.650015 3.666273 28 C 7.595265 4.078340 1.344689 4.035676 4.684271 29 C 7.843590 3.617407 2.352822 4.949385 5.156977 30 C 6.931105 2.343744 3.610120 4.799675 4.716476 31 C 5.610746 1.354533 4.068748 3.687877 3.684014 32 H 8.004069 6.922248 6.827624 4.796023 3.125272 33 H 6.778776 3.415971 5.096021 4.317009 2.136106 34 H 4.101051 4.781560 5.739658 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256436 10.606465 6.041846 6.850009 37 H 4.423625 8.745541 11.361458 6.575277 7.302132 38 H 6.770361 10.821807 12.674745 7.980887 8.810968 39 H 7.122468 9.755557 9.738064 5.796396 7.478922 40 H 4.926278 7.377197 7.954348 3.623188 5.631112 41 H 6.561191 4.513805 2.589675 2.250742 3.782265 42 H 8.877062 4.504802 2.597535 5.993738 6.126435 43 H 7.373269 2.555470 4.509985 5.769250 5.445812 44 H 4.151667 2.316260 6.157923 3.361807 2.072340 45 H 3.496623 3.845487 6.772845 2.721915 2.044254 46 H 4.208794 4.651898 5.471656 2.629842 5.188886 47 H 3.463761 4.389287 6.573072 3.945369 5.962498 48 H 4.611298 3.468074 4.882077 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443613 0.000000 9 N 9.191987 11.285799 7.632634 0.000000 10 C 1.321785 1.358185 5.746824 9.971515 0.000000 11 C 2.203600 1.322266 5.675263 11.354409 2.087132 12 C 2.434560 3.603242 3.376420 10.049538 3.473545 13 C 3.298533 4.421954 2.970837 10.012507 4.295786 14 C 4.611646 5.903358 2.477700 10.051606 5.733074 15 C 5.743408 6.944874 3.172308 10.365026 6.792023 16 C 4.715932 6.436308 1.304995 8.894183 5.989418 17 C 6.035496 8.042896 2.306719 7.760582 7.351297 18 C 5.249690 7.376249 1.378657 6.862565 6.556948 19 C 8.258420 10.409532 6.486787 1.163181 9.122566 20 C 5.640062 7.879838 2.462896 5.393197 6.865536 21 C 6.551564 8.803848 3.732640 4.832384 7.731834 22 C 7.276973 9.528772 4.877845 3.510261 8.350370 23 C 7.204017 9.418906 5.089920 2.592233 8.186518 24 C 6.382759 8.558261 4.252103 3.510964 7.368868 25 C 5.549544 7.751159 2.871183 4.833633 6.668373 26 C 4.025739 4.383104 4.427475 11.346582 4.661253 27 C 4.400383 4.501916 5.182645 11.510868 4.789634 28 C 5.486601 5.080461 6.532144 12.823986 5.637983 29 C 6.179178 5.532203 7.208577 13.916882 6.309570 30 C 5.919122 5.431478 6.690827 13.791371 6.212097 31 C 4.911344 4.876138 5.366191 12.572853 5.437265 32 H 2.101011 2.151116 6.367354 9.677912 1.081925 33 H 3.232455 2.149209 6.169133 12.297771 3.147015 34 H 3.259035 5.052411 1.909167 8.164059 4.405581 35 H 5.086672 6.132217 3.322114 10.948005 6.144752 36 H 6.905428 8.931121 3.350740 7.717312 8.204697 37 H 6.918003 9.122042 4.073492 5.635883 8.121033 38 H 8.106601 10.337663 5.835988 3.492965 9.147524 39 H 6.643700 8.709185 4.891973 3.494596 7.511388 40 H 5.140504 7.238545 2.525345 5.647573 6.237539 41 H 4.191266 4.574258 4.924600 10.701389 4.596526 42 H 7.127213 6.259262 8.281617 14.917958 7.135528 43 H 6.715941 6.098102 7.452817 14.705650 6.979595 44 H 3.262333 3.955779 4.086568 10.979603 4.118018 45 H 2.523954 4.187081 2.766763 9.224328 3.751692 46 H 5.647106 6.983156 2.990328 9.638425 6.682049 47 H 6.642246 7.932050 3.470388 10.546055 7.752098 48 H 6.087269 6.954636 4.179377 11.327151 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543997 1.566131 0.000000 15 C 5.900471 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969517 2.522640 1.504326 2.481265 17 C 7.214217 4.789515 4.817901 3.915590 4.672662 18 C 6.679912 4.387725 4.270431 3.670836 4.346816 19 C 10.391928 8.972295 8.928729 8.920189 9.263471 20 C 7.398477 5.368947 5.283189 4.933639 5.478399 21 C 8.385234 6.411786 6.528672 6.146393 6.769189 22 C 9.267061 7.491977 7.595336 7.344704 7.885270 23 C 9.273078 7.683511 7.629576 7.543539 7.934339 24 C 8.390484 6.839752 6.598447 6.599149 6.872933 25 C 7.412217 5.641181 5.343162 5.237151 5.562519 26 C 3.318752 2.518393 1.525001 2.538000 2.998040 27 C 3.750027 3.587764 2.534549 3.622800 3.664444 28 C 4.414699 4.729558 3.809677 4.770186 4.655597 29 C 4.715143 5.089838 4.354474 5.125941 5.093827 30 C 4.373482 4.400056 3.851707 4.424454 4.634587 31 C 3.677639 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220392 6.637049 7.642809 33 H 1.081057 2.859019 3.599931 4.874423 5.924537 34 H 4.410040 2.664943 1.923682 2.471601 3.067168 35 H 4.907343 2.736547 2.168929 1.093389 2.154307 36 H 8.131559 5.747470 5.877197 4.951753 5.671779 37 H 8.624421 6.564680 6.820879 6.312931 7.046942 38 H 10.102321 8.352757 8.556906 8.275472 8.863717 39 H 8.643046 7.296971 6.939641 7.074881 7.214814 40 H 6.866493 5.155007 4.627430 4.613633 4.791172 41 H 4.043571 3.828277 2.726058 3.862697 3.817681 42 H 5.547871 6.138120 5.438361 6.176545 6.057202 43 H 5.015764 5.080938 4.701113 5.099687 5.347010 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299833 1.091289 2.177408 2.732538 4.178644 46 H 6.089402 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882598 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028627 2.502869 3.717748 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429052 2.800965 24 C 5.545390 4.944535 3.764649 2.452509 2.425280 25 C 4.161828 3.764071 2.486885 3.718496 1.402609 26 C 3.865302 6.247971 5.756490 10.291532 6.763581 27 C 4.872210 7.236516 6.551006 10.521233 7.366523 28 C 6.127007 8.529815 7.904013 11.855473 8.746310 29 C 6.579276 8.992526 8.553769 12.908694 9.547262 30 C 5.875335 8.224130 7.968029 12.731899 9.097777 31 C 4.534172 6.862468 6.616148 11.492463 7.770220 32 H 6.775218 7.952559 7.069771 8.922588 7.168508 33 H 5.731832 7.624301 7.225368 11.305265 8.091918 34 H 2.424963 4.174892 3.159768 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940669 37 H 4.829048 2.741554 2.729861 4.583109 2.163347 38 H 6.866511 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408585 40 H 3.784230 4.035143 2.687722 4.592601 2.152538 41 H 4.888304 7.131445 6.270167 9.754734 6.898844 42 H 7.643389 10.059170 9.630045 13.925764 10.617330 43 H 6.521597 8.786903 8.671808 13.628011 9.876387 44 H 3.380708 5.140479 5.009548 9.886030 6.131314 45 H 2.556096 3.926742 3.539921 8.133367 4.485718 46 H 2.767021 4.796520 4.187921 8.574009 5.084247 47 H 2.690502 4.482198 4.395348 9.435558 5.581937 48 H 3.436352 5.706919 5.403329 10.241737 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036860 9.077970 9.032041 7.923389 6.713096 27 C 8.699039 9.606434 9.360527 8.138312 7.054116 28 C 10.082300 10.989703 10.719050 9.474685 8.415073 29 C 10.847262 11.854342 11.709783 10.519751 9.378716 30 C 10.332476 11.439677 11.458106 10.362625 9.132404 31 C 8.979022 10.110192 10.190366 9.147522 7.885501 32 H 7.943627 8.395259 8.128066 7.365113 6.854932 33 H 9.105226 10.071971 10.136108 9.237151 8.178847 34 H 5.104342 5.999790 5.847218 4.730701 3.536784 35 H 6.804391 8.074367 8.403292 7.546326 6.171303 36 H 2.932222 4.252800 5.275671 5.288828 4.291812 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248784 9.041553 8.664540 7.390560 6.407682 42 H 11.924358 12.920348 12.746739 11.536013 10.416954 43 H 11.065012 12.224410 12.325614 11.275713 10.012782 44 H 7.095790 8.254529 8.567899 7.791600 6.555215 45 H 5.426037 6.526871 6.826051 6.107604 4.917595 46 H 6.441028 7.428548 7.307738 6.150726 4.920189 47 H 6.779452 7.936121 8.091525 7.126711 5.814422 48 H 7.832111 8.935127 8.935179 7.822337 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629886 5.619044 6.440047 7.202218 7.211412 33 H 3.172096 3.703070 4.116904 4.106679 3.623235 34 H 3.195929 3.611603 4.996583 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033282 9.220302 37 H 8.340922 9.144494 10.515085 11.166593 10.527324 38 H 10.056270 10.630387 12.016007 12.851366 12.390591 39 H 8.145719 8.175654 9.457375 10.594648 10.579498 40 H 5.894212 6.118598 7.456584 8.468939 8.314561 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936605 4.994405 4.058953 45 H 3.462984 4.491012 5.717395 6.142306 5.437677 46 H 3.324188 3.653531 4.732294 5.436894 5.220207 47 H 4.007458 4.726537 5.637325 5.957369 5.402897 48 H 2.666446 3.192165 3.926550 4.232582 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117324 4.163051 0.000000 34 H 4.435089 5.036654 4.986990 0.000000 35 H 2.835091 7.123749 4.777166 3.475618 0.000000 36 H 7.860572 8.756945 8.545817 5.217595 5.207686 37 H 9.150193 8.398898 9.278523 5.632666 6.818053 38 H 11.044896 9.150087 10.910363 7.023260 8.942719 39 H 9.442000 7.419369 9.515399 5.019771 8.084185 40 H 7.127358 6.491146 7.595190 2.753113 5.630438 41 H 3.369629 5.282285 4.264292 3.172368 4.523660 42 H 3.390745 7.983845 4.873780 6.933488 6.066398 43 H 2.136478 7.999716 4.121409 6.557029 4.578821 44 H 2.812321 5.156042 2.675532 3.644546 2.557505 45 H 4.109067 4.601949 3.786088 2.558156 3.022578 46 H 4.247110 7.425422 6.268203 2.646999 3.063004 47 H 4.426437 8.600798 6.839906 3.875613 2.512435 48 H 3.062676 7.887859 5.748541 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312347 0.000000 38 H 4.712335 2.456641 0.000000 39 H 6.302770 4.960081 4.306718 0.000000 40 H 4.763964 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804968 10.087230 7.326283 5.427401 42 H 11.096039 12.249655 13.922746 11.569323 9.486845 43 H 9.734048 11.176876 13.144221 11.544622 9.236369 44 H 6.031442 7.107655 9.061854 8.306702 6.113754 45 H 4.832172 5.528366 7.345168 6.678929 4.606665 46 H 5.807449 6.876702 8.453538 6.377380 4.041529 47 H 5.372305 6.965120 8.864940 7.545341 5.158005 48 H 6.703055 8.112084 9.924218 8.087375 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994785 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391087 6.054793 4.766830 4.410026 47 H 4.896181 6.870494 5.981924 4.905972 4.824392 48 H 3.557188 5.128730 4.539439 4.414295 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845106255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000012 -0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3145 1505. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000057 0.000000631 0.000000214 2 9 0.000000349 0.000001035 0.000000637 3 9 -0.000000333 0.000000415 -0.000000097 4 8 -0.000000134 -0.000000059 -0.000000055 5 7 0.000000646 -0.000000094 0.000000376 6 7 0.000000692 -0.000000505 0.000000257 7 7 0.000000977 -0.000000479 0.000000478 8 7 -0.000000235 0.000000066 -0.000000157 9 7 -0.000000451 -0.000001985 -0.000001118 10 6 0.000000862 -0.000000723 0.000000300 11 6 0.000000792 -0.000000092 0.000000470 12 6 0.000000432 0.000000143 0.000000378 13 6 0.000000018 0.000000332 0.000000088 14 6 -0.000000152 0.000000623 0.000000173 15 6 -0.000000565 0.000000789 -0.000000068 16 6 -0.000000142 0.000000424 0.000000016 17 6 -0.000000049 0.000000198 0.000000073 18 6 -0.000000113 -0.000000143 -0.000000025 19 6 -0.000000229 -0.000001753 -0.000000798 20 6 -0.000000195 -0.000000502 -0.000000317 21 6 -0.000000084 -0.000000663 -0.000000379 22 6 -0.000000256 -0.000001010 -0.000000505 23 6 -0.000000338 -0.000001266 -0.000000756 24 6 -0.000000427 -0.000001083 -0.000000854 25 6 -0.000000441 -0.000000681 -0.000000553 26 6 0.000000007 0.000000540 0.000000168 27 6 -0.000000230 0.000000401 0.000000090 28 6 -0.000000191 0.000000544 0.000000162 29 6 -0.000000048 0.000000938 0.000000287 30 6 0.000000074 0.000001097 0.000000541 31 6 0.000000170 0.000000836 0.000000544 32 1 0.000000909 -0.000001036 0.000000200 33 1 0.000000852 0.000000212 0.000000649 34 1 -0.000000141 -0.000000105 -0.000000164 35 1 -0.000000007 0.000000874 0.000000339 36 1 -0.000000010 0.000000180 0.000000080 37 1 0.000000080 -0.000000536 -0.000000160 38 1 -0.000000035 -0.000001211 -0.000000486 39 1 -0.000000558 -0.000001272 -0.000000911 40 1 -0.000000470 -0.000000578 -0.000000557 41 1 -0.000000287 0.000000122 -0.000000161 42 1 -0.000000086 0.000001080 0.000000360 43 1 0.000000213 0.000001371 0.000000691 44 1 0.000000611 0.000000447 0.000000566 45 1 0.000000476 0.000000027 0.000000333 46 1 -0.000000717 0.000000526 -0.000000267 47 1 -0.000000700 0.000000973 -0.000000076 48 1 -0.000000597 0.000000951 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001985 RMS 0.000000584 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 0.000000030 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= 8.19D-12 DEPred=-1.67D-12 R=-4.89D+00 Trust test=-4.89D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00194 0.00257 0.00306 0.00396 0.00476 Eigenvalues --- 0.00799 0.00944 0.01233 0.01433 0.01628 Eigenvalues --- 0.01798 0.01922 0.02041 0.02068 0.02081 Eigenvalues --- 0.02128 0.02141 0.02162 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02249 0.02254 0.02269 0.02299 0.02404 Eigenvalues --- 0.02481 0.02489 0.03100 0.04636 0.04641 Eigenvalues --- 0.04892 0.05104 0.05465 0.05542 0.05581 Eigenvalues --- 0.05748 0.06035 0.06508 0.06699 0.07156 Eigenvalues --- 0.07414 0.08534 0.08584 0.09884 0.12619 Eigenvalues --- 0.15089 0.15520 0.15813 0.15893 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16018 Eigenvalues --- 0.16020 0.16124 0.16202 0.16910 0.18539 Eigenvalues --- 0.18976 0.19293 0.20780 0.22000 0.22111 Eigenvalues --- 0.22287 0.22931 0.22995 0.23351 0.23787 Eigenvalues --- 0.23976 0.24541 0.24776 0.24829 0.24980 Eigenvalues --- 0.25072 0.25126 0.25820 0.26210 0.26525 Eigenvalues --- 0.27355 0.29205 0.29464 0.29478 0.31098 Eigenvalues --- 0.32434 0.33509 0.34433 0.34484 0.34522 Eigenvalues --- 0.34593 0.34686 0.34816 0.35290 0.35357 Eigenvalues --- 0.35415 0.35438 0.35476 0.35491 0.35606 Eigenvalues --- 0.35696 0.35964 0.36102 0.36389 0.37050 Eigenvalues --- 0.39644 0.40499 0.41043 0.41870 0.42347 Eigenvalues --- 0.42883 0.44152 0.45361 0.45748 0.46509 Eigenvalues --- 0.46717 0.46825 0.47509 0.47557 0.47794 Eigenvalues --- 0.47985 0.48361 0.49129 0.50922 0.51439 Eigenvalues --- 0.52330 0.53774 0.54140 0.56094 0.59237 Eigenvalues --- 0.63932 0.67577 1.26124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.20064998D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94256530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84277 -0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 -0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 -0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.629290D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979014 6.698546 2 9 0 -1.994854 10.816557 2.790160 3 9 0 2.389852 9.347512 -0.042770 4 8 0 1.083861 8.428609 4.478997 5 7 0 1.111220 11.213435 5.091373 6 7 0 2.123737 10.940276 5.942249 7 7 0 2.684222 12.647499 4.567205 8 7 0 -0.489078 7.380166 6.492152 9 7 0 3.766018 4.200576 11.973164 10 6 0 3.039602 11.825018 5.587937 11 6 0 1.462979 12.228904 4.281319 12 6 0 -0.109882 10.438926 5.113591 13 6 0 -0.053387 9.196322 4.181821 14 6 0 -1.352372 8.343994 4.379155 15 6 0 -1.368977 7.118754 3.455546 16 6 0 -1.474969 7.895323 5.809771 17 6 0 -2.183588 7.277628 8.053905 18 6 0 -0.863877 7.030634 7.772015 19 6 0 2.981157 4.682665 11.262830 20 6 0 0.123825 6.434241 8.682001 21 6 0 -0.110434 6.363684 10.063708 22 6 0 0.820127 5.787966 10.913043 23 6 0 2.016450 5.274524 10.390344 24 6 0 2.266079 5.346427 9.012744 25 6 0 1.325727 5.921547 8.172209 26 6 0 0.070944 9.646302 2.730033 27 6 0 1.187492 9.285899 1.973623 28 6 0 1.301711 9.710966 0.658684 29 6 0 0.337325 10.494430 0.043742 30 6 0 -0.781230 10.861121 0.785598 31 6 0 -0.893297 10.436209 2.099747 32 1 0 3.996161 11.881745 6.090273 33 1 0 0.807160 12.628766 3.520598 34 1 0 0.900368 7.982365 5.329520 35 1 0 -2.211014 8.978551 4.143419 36 1 0 -2.733786 7.069905 8.960448 37 1 0 -1.020531 6.777239 10.485573 38 1 0 0.630995 5.740833 11.980031 39 1 0 3.191143 4.949447 8.608507 40 1 0 1.514312 5.970423 7.105665 41 1 0 1.960585 8.673585 2.420554 42 1 0 0.460205 10.807769 -0.986857 43 1 0 -1.568152 11.472146 0.357351 44 1 0 -0.941386 11.088188 4.835024 45 1 0 -0.252766 10.114984 6.145850 46 1 0 -0.488803 6.497082 3.635191 47 1 0 -2.263935 6.518201 3.637247 48 1 0 -1.370867 7.426654 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926372 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795453 0.000000 5 N 5.446423 3.885973 5.610347 2.851492 0.000000 6 N 5.936383 5.187847 6.199046 3.087219 1.350480 7 N 7.632555 5.329539 5.677010 4.513088 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383730 9 N 9.349359 12.699858 13.144103 9.012922 10.177779 10 C 7.217033 5.847248 6.185878 4.073115 2.083091 11 C 6.596614 4.021801 5.278187 3.824270 1.345771 12 C 4.088689 3.015635 5.833345 2.422624 1.446184 13 C 4.036796 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848407 15 C 3.715609 3.808964 5.597710 2.963037 5.059024 16 C 1.737351 4.233431 7.162257 2.933081 4.267825 17 C 1.714705 6.345601 9.526643 4.978047 5.926460 18 C 2.543279 6.358554 8.776420 4.073327 5.346277 19 C 8.189045 11.583241 12.244470 7.978235 9.177936 20 C 3.982950 7.642466 9.473313 4.750202 6.058733 21 C 4.699424 8.734049 10.830307 6.072829 7.052421 22 C 6.073968 9.959522 11.626016 6.959849 7.963183 23 C 6.764815 10.225824 11.206182 6.764761 8.010567 24 C 6.297196 9.316567 9.900825 5.608240 7.150709 25 C 4.981852 7.997114 8.964122 4.470311 6.127124 26 C 5.267684 2.375001 3.626988 2.359587 3.018942 27 C 6.424918 3.624495 2.348469 2.650016 3.666276 28 C 7.595265 4.078340 1.344689 4.035677 4.684275 29 C 7.843590 3.617407 2.352822 4.949386 5.156982 30 C 6.931105 2.343744 3.610120 4.799675 4.716481 31 C 5.610746 1.354533 4.068748 3.687877 3.684019 32 H 8.004061 6.922256 6.827648 4.796024 3.125272 33 H 6.778787 3.415980 5.095992 4.316991 2.136106 34 H 4.101050 4.781559 5.739659 0.977851 3.246689 35 H 2.845503 2.292663 6.231234 3.357268 4.114676 36 H 2.448742 7.256437 10.606465 6.041847 6.850011 37 H 4.423624 8.745557 11.361471 6.575291 7.302163 38 H 6.770360 10.821820 12.674756 7.980898 8.810992 39 H 7.122469 9.755547 9.738051 5.796383 7.478894 40 H 4.926280 7.377184 7.954333 3.623169 5.631077 41 H 6.561191 4.513804 2.589675 2.250743 3.782266 42 H 8.877061 4.504802 2.597535 5.993739 6.126440 43 H 7.373269 2.555470 4.509985 5.769251 5.445818 44 H 4.151677 2.316257 6.157919 3.361806 2.072340 45 H 3.496622 3.845482 6.772847 2.721917 2.044254 46 H 4.208792 4.651896 5.471654 2.629844 5.188885 47 H 3.463758 4.389285 6.573070 3.945370 5.962498 48 H 4.611296 3.468071 4.882076 3.364859 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450121 6.443606 0.000000 9 N 9.191984 11.285789 7.632635 0.000000 10 C 1.321785 1.358185 5.746817 9.971505 0.000000 11 C 2.203600 1.322266 5.675259 11.354405 2.087132 12 C 2.434560 3.603242 3.376423 10.049544 3.473545 13 C 3.298538 4.421951 2.970838 10.012510 4.295788 14 C 4.611646 5.903356 2.477700 10.051606 5.733073 15 C 5.743411 6.944871 3.172308 10.365025 6.792024 16 C 4.715927 6.436304 1.304995 8.894184 5.989413 17 C 6.035489 8.042896 2.306719 7.760583 7.351291 18 C 5.249685 7.376246 1.378657 6.862565 6.556941 19 C 8.258417 10.409523 6.486787 1.163181 9.122557 20 C 5.640057 7.879832 2.462897 5.393198 6.865527 21 C 6.551575 8.803862 3.732642 4.832384 7.731845 22 C 7.276984 9.528783 4.877847 3.510261 8.350378 23 C 7.204013 9.418897 5.089921 2.592233 8.186508 24 C 6.382739 8.558231 4.252101 3.510965 7.368839 25 C 5.549521 7.751129 2.871180 4.833634 6.668344 26 C 4.025750 4.383105 4.427476 11.346584 4.661262 27 C 4.400399 4.501913 5.182645 11.510870 4.789646 28 C 5.486619 5.080462 6.532144 12.823988 5.637998 29 C 6.179194 5.532210 7.208577 13.916883 6.309586 30 C 5.919135 5.431487 6.690827 13.791373 6.212111 31 C 4.911354 4.876145 5.366192 12.572855 5.437275 32 H 2.101011 2.151116 6.367345 9.677899 1.081925 33 H 3.232455 2.149209 6.169131 12.297768 3.147015 34 H 3.259035 5.052399 1.909167 8.164060 4.405575 35 H 5.086671 6.132219 3.322114 10.948006 6.144753 36 H 6.905420 8.931123 3.350740 7.717315 8.204690 37 H 6.918026 9.122074 4.073496 5.635883 8.121059 38 H 8.106620 10.337687 5.835990 3.492965 9.147543 39 H 6.643668 8.709139 4.891970 3.494597 7.511344 40 H 5.140464 7.238495 2.525340 5.647573 6.237491 41 H 4.191282 4.574249 4.924600 10.701390 4.596535 42 H 7.127230 6.259270 8.281617 14.917960 7.135546 43 H 6.715952 6.098115 7.452817 14.705652 6.979610 44 H 3.262331 3.955782 4.086574 10.979613 4.118017 45 H 2.523950 4.187081 2.766767 9.224339 3.751689 46 H 5.647111 6.983149 2.990328 9.638424 6.682048 47 H 6.642248 7.932047 3.470387 10.546053 7.752098 48 H 6.087276 6.954634 4.179377 11.327151 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392023 1.554173 0.000000 14 C 4.798781 2.543996 1.566131 0.000000 15 C 5.900466 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969518 2.522640 1.504326 2.481264 17 C 7.214222 4.789520 4.817902 3.915590 4.672660 18 C 6.679913 4.387731 4.270433 3.670837 4.346815 19 C 10.391924 8.972302 8.928732 8.920190 9.263471 20 C 7.398476 5.368954 5.283192 4.933639 5.478398 21 C 8.385252 6.411805 6.528682 6.146396 6.769185 22 C 9.267076 7.491994 7.595345 7.344707 7.885267 23 C 9.273074 7.683518 7.629579 7.543540 7.934338 24 C 8.390461 6.839746 6.598442 6.599147 6.872934 25 C 7.412194 5.641173 5.343155 5.237148 5.562522 26 C 3.318747 2.518393 1.525001 2.537999 2.998039 27 C 3.750017 3.587764 2.534549 3.622800 3.664443 28 C 4.414691 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093826 30 C 4.373485 4.400055 3.851707 4.424454 4.634585 31 C 3.677641 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637049 7.642811 33 H 1.081057 2.859020 3.599921 4.874421 5.924528 34 H 4.410028 2.664943 1.923682 2.471600 3.067169 35 H 4.907345 2.736546 2.168929 1.093389 2.154307 36 H 8.131565 5.747476 5.877199 4.951753 5.671776 37 H 8.624456 6.564710 6.820896 6.312937 7.046938 38 H 10.102347 8.352782 8.556919 8.275476 8.863712 39 H 8.643009 7.296957 6.939630 7.074877 7.214817 40 H 6.866450 5.154986 4.627414 4.613629 4.791178 41 H 4.043556 3.828278 2.726058 3.862697 3.817680 42 H 5.547869 6.138120 5.438361 6.176545 6.057200 43 H 5.015771 5.080936 4.701112 5.099686 5.347008 44 H 2.718233 1.091119 2.189606 2.811998 4.224003 45 H 3.299835 1.091289 2.177408 2.732536 4.178643 46 H 6.089394 4.226983 2.788241 2.170327 1.092454 47 H 6.849587 4.710798 3.515027 2.171380 1.092991 48 H 5.882593 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722695 3.028625 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429052 2.800966 24 C 5.545389 4.944537 3.764649 2.452510 2.425280 25 C 4.161827 3.764073 2.486885 3.718497 1.402609 26 C 3.865302 6.247972 5.756492 10.291534 6.763583 27 C 4.872210 7.236516 6.551006 10.521234 7.366524 28 C 6.127006 8.529815 7.904014 11.855474 8.746311 29 C 6.579275 8.992527 8.553770 12.908695 9.547263 30 C 5.875334 8.224131 7.968030 12.731900 9.097779 31 C 4.534172 6.862469 6.616149 11.492465 7.770221 32 H 6.775212 7.952549 7.069760 8.922574 7.168496 33 H 5.731833 7.624312 7.225372 11.305262 8.091920 34 H 2.424962 4.174891 3.159769 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607605 2.940670 37 H 4.829052 2.741550 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675948 3.408586 40 H 3.784228 4.035147 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270168 9.754735 6.898845 42 H 7.643389 10.059171 9.630046 13.925765 10.617330 43 H 6.521597 8.786904 8.671809 13.628013 9.876389 44 H 3.380714 5.140490 5.009558 9.886039 6.131324 45 H 2.556095 3.926747 3.539927 8.133378 4.485727 46 H 2.767021 4.796518 4.187920 8.574008 5.084245 47 H 2.690501 4.482194 4.395345 9.435556 5.581935 48 H 3.436352 5.706917 5.403328 10.241737 6.526339 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036869 9.077978 9.032043 7.923384 6.713089 27 C 8.699047 9.606442 9.360528 8.138306 7.054108 28 C 10.082307 10.989710 10.719051 9.474678 8.415066 29 C 10.847270 11.854350 11.709784 10.519745 9.378709 30 C 10.332485 11.439685 11.458107 10.362620 9.132398 31 C 8.979031 10.110201 10.190368 9.147517 7.885495 32 H 7.943633 8.395263 8.128052 7.365080 6.854899 33 H 9.105247 10.071989 10.136107 9.237131 8.178826 34 H 5.104350 5.999796 5.847220 4.730695 3.536776 35 H 6.804394 8.074370 8.403292 7.546324 6.171301 36 H 2.932218 4.252798 5.275673 5.288833 4.291817 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394928 2.142773 1.084191 41 H 8.248791 9.041560 8.664541 7.390553 6.407674 42 H 11.924366 12.920355 12.746740 11.536007 10.416947 43 H 11.065021 12.224418 12.325616 11.275708 10.012776 44 H 7.095813 8.254550 8.567909 7.791598 6.555211 45 H 5.426059 6.526891 6.826061 6.107601 4.917589 46 H 6.441024 7.428544 7.307737 6.150728 4.920192 47 H 6.779443 7.936113 8.091523 7.126714 5.814427 48 H 7.832108 8.935125 8.935179 7.822338 6.540123 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629898 5.619060 6.440069 7.202240 7.211430 33 H 3.172082 3.703045 4.116878 4.106661 3.623228 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302219 8.312808 9.601027 10.033282 9.220303 37 H 8.340938 9.144508 10.515099 11.166607 10.527339 38 H 10.056282 10.630398 12.016018 12.851378 12.390604 39 H 8.145707 8.175642 9.457362 10.594636 10.579487 40 H 5.894196 6.118582 7.456569 8.468925 8.314547 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744965 3.995995 4.936602 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437675 46 H 3.324186 3.653529 4.732292 5.436892 5.220205 47 H 4.007457 4.726536 5.637324 5.957368 5.402895 48 H 2.666445 3.192164 3.926549 4.232580 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474617 0.000000 33 H 3.117319 4.163051 0.000000 34 H 4.435089 5.036650 4.986976 0.000000 35 H 2.835090 7.123748 4.777170 3.475618 0.000000 36 H 7.860573 8.756934 8.545830 5.217595 5.207686 37 H 9.150208 8.398919 9.278561 5.632678 6.818059 38 H 11.044909 9.150103 10.910392 7.023270 8.942724 39 H 9.441989 7.419320 9.515363 5.019761 8.084181 40 H 7.127344 6.491095 7.595150 2.753094 5.630433 41 H 3.369629 5.282300 4.264264 3.172369 4.523660 42 H 3.390745 7.983870 4.873763 6.933489 6.066398 43 H 2.136478 7.999734 4.121409 6.557029 4.578821 44 H 2.812317 5.156040 2.675539 3.644547 2.557507 45 H 4.109065 4.601946 3.786092 2.558159 3.022573 46 H 4.247108 7.425424 6.268190 2.647001 3.063004 47 H 4.426436 8.600799 6.839900 3.875614 2.512435 48 H 3.062674 7.887866 5.748531 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312336 0.000000 38 H 4.712330 2.456640 0.000000 39 H 6.302776 4.960081 4.306718 0.000000 40 H 4.763971 4.301181 4.959073 2.472385 0.000000 41 H 8.208478 8.804982 10.087241 7.326270 5.427384 42 H 11.096039 12.249669 13.922757 11.569311 9.486831 43 H 9.734049 11.176892 13.144233 11.544612 9.236356 44 H 6.031453 7.107689 9.061882 8.306691 6.113737 45 H 4.832176 5.528399 7.345195 6.678919 4.606646 46 H 5.807447 6.876696 8.453532 6.377385 4.041538 47 H 5.372300 6.965108 8.864929 7.545349 5.158017 48 H 6.703052 8.112081 9.924215 8.087377 5.702735 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994780 4.537600 0.000000 45 H 4.566660 7.201652 6.089241 1.771889 0.000000 46 H 3.494568 6.391085 6.054791 4.766832 4.410027 47 H 4.896181 6.870492 5.981922 4.905975 4.824390 48 H 3.557188 5.128728 4.539436 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844939470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000019 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2863 2403. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2211 1155. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000153 0.000000634 0.000000302 2 9 0.000000233 0.000001077 0.000000652 3 9 -0.000000416 0.000000432 -0.000000029 4 8 -0.000000094 0.000000018 -0.000000204 5 7 0.000000607 -0.000000160 0.000000334 6 7 0.000000727 -0.000000586 0.000000275 7 7 0.000000883 -0.000000463 0.000000438 8 7 -0.000000158 -0.000000029 0.000000004 9 7 -0.000000459 -0.000001967 -0.000001127 10 6 0.000000833 -0.000000703 0.000000259 11 6 0.000000925 -0.000000009 0.000000568 12 6 0.000000462 0.000000149 0.000000364 13 6 0.000000096 0.000000338 0.000000251 14 6 -0.000000166 0.000000589 0.000000093 15 6 -0.000000554 0.000000763 -0.000000048 16 6 -0.000000028 0.000000350 0.000000157 17 6 -0.000000010 0.000000203 0.000000008 18 6 -0.000000174 -0.000000026 -0.000000267 19 6 -0.000000322 -0.000001716 -0.000000880 20 6 -0.000000219 -0.000000486 -0.000000343 21 6 -0.000000083 -0.000000671 -0.000000338 22 6 -0.000000065 -0.000001082 -0.000000522 23 6 -0.000000388 -0.000001231 -0.000000760 24 6 -0.000000470 -0.000001101 -0.000000748 25 6 -0.000000348 -0.000000747 -0.000000540 26 6 -0.000000024 0.000000523 0.000000337 27 6 -0.000000027 0.000000339 -0.000000074 28 6 -0.000000225 0.000000626 0.000000026 29 6 -0.000000073 0.000000915 0.000000422 30 6 0.000000207 0.000001061 0.000000434 31 6 0.000000070 0.000000989 0.000000315 32 1 0.000000929 -0.000001049 0.000000187 33 1 0.000000834 0.000000201 0.000000660 34 1 -0.000000183 -0.000000165 -0.000000080 35 1 -0.000000056 0.000000902 0.000000336 36 1 0.000000017 0.000000187 0.000000050 37 1 0.000000075 -0.000000494 -0.000000156 38 1 -0.000000023 -0.000001185 -0.000000504 39 1 -0.000000592 -0.000001277 -0.000000897 40 1 -0.000000497 -0.000000586 -0.000000559 41 1 -0.000000260 0.000000084 -0.000000114 42 1 -0.000000088 0.000001058 0.000000420 43 1 0.000000235 0.000001344 0.000000729 44 1 0.000000557 0.000000435 0.000000548 45 1 0.000000474 0.000000034 0.000000365 46 1 -0.000000697 0.000000524 -0.000000255 47 1 -0.000000713 0.000000978 -0.000000067 48 1 -0.000000598 0.000000982 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001967 RMS 0.000000586 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 0.000000035 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= 2.27D-12 DEPred=-4.63D-12 R=-4.91D-01 Trust test=-4.91D-01 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00194 0.00266 0.00303 0.00394 0.00463 Eigenvalues --- 0.00801 0.00946 0.01246 0.01429 0.01629 Eigenvalues --- 0.01798 0.01923 0.02043 0.02068 0.02080 Eigenvalues --- 0.02128 0.02142 0.02162 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02250 0.02254 0.02270 0.02299 0.02404 Eigenvalues --- 0.02481 0.02489 0.03107 0.04629 0.04641 Eigenvalues --- 0.04909 0.05106 0.05464 0.05543 0.05583 Eigenvalues --- 0.05740 0.06046 0.06507 0.06697 0.07157 Eigenvalues --- 0.07413 0.08537 0.08578 0.09880 0.12618 Eigenvalues --- 0.15101 0.15513 0.15824 0.15888 0.15955 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16020 0.16124 0.16200 0.16911 0.18560 Eigenvalues --- 0.18982 0.19290 0.20805 0.22001 0.22108 Eigenvalues --- 0.22286 0.22916 0.22997 0.23353 0.23790 Eigenvalues --- 0.23976 0.24563 0.24784 0.24825 0.24982 Eigenvalues --- 0.25071 0.25124 0.25817 0.26198 0.26563 Eigenvalues --- 0.27368 0.29213 0.29459 0.29478 0.31105 Eigenvalues --- 0.32419 0.33510 0.34436 0.34483 0.34525 Eigenvalues --- 0.34608 0.34686 0.34817 0.35288 0.35356 Eigenvalues --- 0.35415 0.35438 0.35477 0.35493 0.35606 Eigenvalues --- 0.35699 0.35965 0.36103 0.36392 0.37051 Eigenvalues --- 0.39648 0.40513 0.41060 0.41869 0.42344 Eigenvalues --- 0.42854 0.44269 0.45356 0.45694 0.46505 Eigenvalues --- 0.46717 0.46827 0.47521 0.47558 0.47810 Eigenvalues --- 0.47993 0.48394 0.49165 0.50919 0.51428 Eigenvalues --- 0.52345 0.53791 0.54144 0.56078 0.59224 Eigenvalues --- 0.63940 0.67605 1.26160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.47036144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94001687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 -0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 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2.09555 A59 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 -0.00000 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0.00000 -0.00000 -0.00000 -0.01117 D49 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D50 2.07121 0.00000 0.00000 -0.00000 -0.00000 2.07121 D51 -1.05718 0.00000 0.00000 -0.00000 -0.00000 -1.05718 D52 -2.10988 -0.00000 0.00000 -0.00000 -0.00000 -2.10988 D53 1.04491 -0.00000 0.00000 -0.00000 -0.00000 1.04491 D54 1.00813 -0.00000 0.00000 0.00000 0.00000 1.00813 D55 3.10308 -0.00000 0.00000 0.00000 0.00000 3.10308 D56 -1.09004 -0.00000 0.00000 0.00000 0.00000 -1.09004 D57 -1.13159 0.00000 0.00000 0.00000 0.00000 -1.13159 D58 0.96336 0.00000 0.00000 0.00000 0.00000 0.96336 D59 3.05342 0.00000 0.00000 0.00000 0.00000 3.05342 D60 3.08706 -0.00000 0.00000 0.00000 0.00000 3.08707 D61 -1.10117 0.00000 0.00000 0.00000 0.00000 -1.10117 D62 0.98889 -0.00000 0.00000 0.00000 0.00000 0.98889 D63 2.36256 -0.00000 0.00000 -0.00000 -0.00000 2.36256 D64 -0.80745 -0.00000 0.00000 -0.00000 -0.00000 -0.80745 D65 -1.76949 -0.00000 0.00000 -0.00000 -0.00000 -1.76950 D66 1.34368 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.975155D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979012 6.698544 2 9 0 -1.994853 10.816555 2.790160 3 9 0 2.389859 9.347519 -0.042765 4 8 0 1.083863 8.428606 4.478997 5 7 0 1.111215 11.213436 5.091373 6 7 0 2.123742 10.940274 5.942237 7 7 0 2.684204 12.647516 4.567206 8 7 0 -0.489078 7.380160 6.492150 9 7 0 3.766015 4.200573 11.973165 10 6 0 3.039599 11.825025 5.587926 11 6 0 1.462961 12.228916 4.281327 12 6 0 -0.109883 10.438921 5.113595 13 6 0 -0.053385 9.196319 4.181822 14 6 0 -1.352371 8.343989 4.379153 15 6 0 -1.368972 7.118750 3.455543 16 6 0 -1.474969 7.895318 5.809769 17 6 0 -2.183588 7.277628 8.053905 18 6 0 -0.863877 7.030631 7.772014 19 6 0 2.981155 4.682662 11.262831 20 6 0 0.123824 6.434239 8.682000 21 6 0 -0.110423 6.363707 10.063710 22 6 0 0.820137 5.787989 10.913046 23 6 0 2.016448 5.274522 10.390344 24 6 0 2.266066 5.346400 9.012741 25 6 0 1.325715 5.921521 8.172205 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187496 9.285902 1.973626 28 6 0 1.301717 9.710971 0.658688 29 6 0 0.337331 10.494435 0.043745 30 6 0 -0.781226 10.861124 0.785600 31 6 0 -0.893294 10.436209 2.099749 32 1 0 3.996162 11.881751 6.090253 33 1 0 0.807132 12.628784 3.520618 34 1 0 0.900369 7.982360 5.329519 35 1 0 -2.211013 8.978545 4.143416 36 1 0 -2.733784 7.069906 8.960448 37 1 0 -1.020511 6.777283 10.485576 38 1 0 0.631015 5.740876 11.980036 39 1 0 3.191121 4.949400 8.608502 40 1 0 1.514291 5.970379 7.105658 41 1 0 1.960589 8.673587 2.420557 42 1 0 0.460212 10.807775 -0.986853 43 1 0 -1.568148 11.472148 0.357353 44 1 0 -0.941390 11.088180 4.835030 45 1 0 -0.252762 10.114977 6.145853 46 1 0 -0.488798 6.497079 3.635189 47 1 0 -2.263931 6.518197 3.637242 48 1 0 -1.370861 7.426652 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926371 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795452 0.000000 5 N 5.446421 3.885969 5.610343 2.851496 0.000000 6 N 5.936388 5.187843 6.199027 3.087214 1.350480 7 N 7.632551 5.329529 5.677011 4.513100 2.192174 8 N 2.556075 5.270759 7.407017 2.761552 4.383733 9 N 9.349359 12.699858 13.144102 9.012921 10.177782 10 C 7.217036 5.847240 6.185862 4.073118 2.083091 11 C 6.596607 4.021793 5.278197 3.824283 1.345771 12 C 4.088684 3.015637 5.833345 2.422624 1.446184 13 C 4.036794 2.886379 4.882565 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848407 15 C 3.715612 3.808966 5.597712 2.963036 5.059024 16 C 1.737351 4.233432 7.162258 2.933082 4.267827 17 C 1.714705 6.345600 9.526643 4.978047 5.926458 18 C 2.543279 6.358553 8.776419 4.073326 5.346277 19 C 8.189045 11.583240 12.244469 7.978234 9.177939 20 C 3.982949 7.642465 9.473312 4.750201 6.058734 21 C 4.699425 8.734041 10.830299 6.072821 7.052404 22 C 6.073968 9.959514 11.626008 6.959842 7.963170 23 C 6.764815 10.225823 11.206181 6.764760 8.010570 24 C 6.297194 9.316573 9.900832 5.608247 7.150728 25 C 4.981851 7.997121 8.964129 4.470320 6.127145 26 C 5.267683 2.375002 3.626988 2.359587 3.018939 27 C 6.424918 3.624495 2.348469 2.650015 3.666273 28 C 7.595265 4.078340 1.344689 4.035676 4.684270 29 C 7.843590 3.617407 2.352822 4.949385 5.156977 30 C 6.931105 2.343744 3.610120 4.799675 4.716476 31 C 5.610745 1.354533 4.068748 3.687877 3.684014 32 H 8.004068 6.922248 6.827624 4.796024 3.125272 33 H 6.778774 3.415971 5.096020 4.317008 2.136106 34 H 4.101050 4.781560 5.739658 0.977851 3.246694 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256436 10.606464 6.041846 6.850008 37 H 4.423625 8.745541 11.361457 6.575276 7.302132 38 H 6.770361 10.821808 12.674745 7.980887 8.810969 39 H 7.122468 9.755559 9.738064 5.796397 7.478926 40 H 4.926278 7.377198 7.954348 3.623189 5.631115 41 H 6.561191 4.513805 2.589675 2.250742 3.782265 42 H 8.877061 4.504802 2.597535 5.993738 6.126434 43 H 7.373268 2.555470 4.509984 5.769250 5.445812 44 H 4.151666 2.316260 6.157923 3.361807 2.072340 45 H 3.496621 3.845487 6.772845 2.721915 2.044254 46 H 4.208795 4.651898 5.471657 2.629843 5.188886 47 H 3.463763 4.389286 6.573072 3.945369 5.962498 48 H 4.611299 3.468073 4.882077 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450128 6.443614 0.000000 9 N 9.191992 11.285804 7.632634 0.000000 10 C 1.321785 1.358185 5.746826 9.971520 0.000000 11 C 2.203600 1.322266 5.675265 11.354414 2.087132 12 C 2.434560 3.603242 3.376421 10.049540 3.473545 13 C 3.298534 4.421954 2.970838 10.012508 4.295787 14 C 4.611647 5.903358 2.477700 10.051606 5.733075 15 C 5.743408 6.944874 3.172307 10.365024 6.792023 16 C 4.715932 6.436308 1.304995 8.894183 5.989418 17 C 6.035495 8.042895 2.306719 7.760582 7.351296 18 C 5.249691 7.376250 1.378657 6.862565 6.556949 19 C 8.258425 10.409537 6.486787 1.163181 9.122571 20 C 5.640064 7.879840 2.462896 5.393197 6.865538 21 C 6.551565 8.803848 3.732639 4.832384 7.731835 22 C 7.276975 9.528774 4.877845 3.510261 8.350372 23 C 7.204020 9.418910 5.089920 2.592233 8.186522 24 C 6.382764 8.558265 4.252102 3.510965 7.368873 25 C 5.549548 7.751163 2.871182 4.833634 6.668378 26 C 4.025739 4.383104 4.427476 11.346583 4.661253 27 C 4.400383 4.501915 5.182645 11.510869 4.789634 28 C 5.486601 5.080460 6.532144 12.823986 5.637982 29 C 6.179178 5.532203 7.208577 13.916882 6.309569 30 C 5.919122 5.431477 6.690828 13.791372 6.212097 31 C 4.911345 4.876138 5.366192 12.572854 5.437265 32 H 2.101011 2.151116 6.367356 9.677919 1.081925 33 H 3.232455 2.149209 6.169134 12.297775 3.147015 34 H 3.259036 5.052412 1.909167 8.164059 4.405582 35 H 5.086672 6.132217 3.322115 10.948006 6.144752 36 H 6.905426 8.931120 3.350740 7.717313 8.204695 37 H 6.918002 9.122042 4.073492 5.635883 8.121032 38 H 8.106602 10.337665 5.835988 3.492965 9.147525 39 H 6.643706 8.709191 4.891973 3.494596 7.511395 40 H 5.140509 7.238549 2.525344 5.647573 6.237544 41 H 4.191266 4.574257 4.924600 10.701389 4.596526 42 H 7.127213 6.259261 8.281617 14.917959 7.135527 43 H 6.715941 6.098102 7.452817 14.705650 6.979595 44 H 3.262333 3.955779 4.086569 10.979606 4.118018 45 H 2.523954 4.187081 2.766765 9.224331 3.751692 46 H 5.647107 6.983157 2.990327 9.638423 6.682049 47 H 6.642247 7.932050 3.470387 10.546053 7.752098 48 H 6.087270 6.954636 4.179376 11.327149 6.993954 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900471 3.918925 2.564086 1.534451 0.000000 16 C 5.454139 2.969517 2.522640 1.504327 2.481265 17 C 7.214216 4.789514 4.817900 3.915590 4.672662 18 C 6.679912 4.387725 4.270430 3.670836 4.346816 19 C 10.391932 8.972298 8.928730 8.920189 9.263470 20 C 7.398479 5.368949 5.283190 4.933638 5.478399 21 C 8.385235 6.411787 6.528672 6.146392 6.769188 22 C 9.267063 7.491978 7.595336 7.344704 7.885270 23 C 9.273081 7.683513 7.629577 7.543539 7.934337 24 C 8.390487 6.839754 6.598447 6.599148 6.872931 25 C 7.412220 5.641183 5.343162 5.237150 5.562518 26 C 3.318751 2.518393 1.525001 2.538000 2.998040 27 C 3.750026 3.587763 2.534549 3.622800 3.664444 28 C 4.414698 4.729558 3.809677 4.770187 4.655597 29 C 4.715142 5.089838 4.354474 5.125941 5.093828 30 C 4.373481 4.400056 3.851707 4.424455 4.634587 31 C 3.677638 3.114002 2.564723 3.127909 3.615242 32 H 3.132067 4.460407 5.220392 6.637050 7.642810 33 H 1.081057 2.859019 3.599930 4.874423 5.924536 34 H 4.410040 2.664943 1.923682 2.471600 3.067168 35 H 4.907343 2.736547 2.168930 1.093389 2.154307 36 H 8.131557 5.747469 5.877197 4.951753 5.671779 37 H 8.624421 6.564680 6.820879 6.312931 7.046942 38 H 10.102322 8.352758 8.556906 8.275472 8.863716 39 H 8.643051 7.296974 6.939642 7.074881 7.214812 40 H 6.866496 5.155010 4.627431 4.613633 4.791170 41 H 4.043570 3.828277 2.726058 3.862698 3.817681 42 H 5.547870 6.138120 5.438361 6.176545 6.057202 43 H 5.015764 5.080938 4.701113 5.099687 5.347010 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089402 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229690 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486884 3.718497 1.402609 26 C 3.865302 6.247970 5.756490 10.291533 6.763582 27 C 4.872210 7.236515 6.551006 10.521233 7.366523 28 C 6.127007 8.529814 7.904013 11.855473 8.746310 29 C 6.579276 8.992526 8.553769 12.908694 9.547262 30 C 5.875335 8.224130 7.968029 12.731899 9.097778 31 C 4.534172 6.862467 6.616148 11.492464 7.770220 32 H 6.775219 7.952558 7.069771 8.922594 7.168510 33 H 5.731831 7.624301 7.225368 11.305268 8.091919 34 H 2.424963 4.174891 3.159768 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829048 2.741554 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408585 40 H 3.784230 4.035143 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270167 9.754734 6.898844 42 H 7.643389 10.059170 9.630045 13.925764 10.617329 43 H 6.521597 8.786903 8.671808 13.628012 9.876388 44 H 3.380708 5.140478 5.009549 9.886032 6.131315 45 H 2.556096 3.926741 3.539921 8.133370 4.485720 46 H 2.767021 4.796521 4.187920 8.574007 5.084246 47 H 2.690502 4.482198 4.395347 9.435556 5.581936 48 H 3.436352 5.706919 5.403329 10.241736 6.526339 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036860 9.077970 9.032041 7.923390 6.713096 27 C 8.699039 9.606434 9.360527 8.138312 7.054116 28 C 10.082299 10.989702 10.719050 9.474685 8.415073 29 C 10.847262 11.854342 11.709783 10.519751 9.378716 30 C 10.332476 11.439677 11.458106 10.362626 9.132405 31 C 8.979022 10.110193 10.190367 9.147523 7.885502 32 H 7.943628 8.395261 8.128070 7.365119 6.854937 33 H 9.105227 10.071973 10.136111 9.237154 8.178849 34 H 5.104342 5.999790 5.847219 4.730701 3.536784 35 H 6.804391 8.074367 8.403292 7.546326 6.171303 36 H 2.932222 4.252799 5.275671 5.288828 4.291812 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248783 9.041552 8.664540 7.390560 6.407682 42 H 11.924357 12.920348 12.746739 11.536013 10.416953 43 H 11.065012 12.224410 12.325615 11.275713 10.012783 44 H 7.095791 8.254531 8.567901 7.791603 6.555217 45 H 5.426038 6.526872 6.826054 6.107606 4.917597 46 H 6.441027 7.428547 7.307736 6.150723 4.920187 47 H 6.779451 7.936120 8.091524 7.126708 5.814420 48 H 7.832110 8.935126 8.935178 7.822335 6.540120 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629886 5.619044 6.440048 7.202218 7.211412 33 H 3.172095 3.703069 4.116902 4.106677 3.623234 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033281 9.220302 37 H 8.340922 9.144493 10.515084 11.166592 10.527324 38 H 10.056270 10.630387 12.016007 12.851366 12.390592 39 H 8.145720 8.175655 9.457375 10.594648 10.579499 40 H 5.894212 6.118598 7.456584 8.468940 8.314561 41 H 2.147720 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995998 4.936605 4.994404 4.058952 45 H 3.462984 4.491012 5.717395 6.142306 5.437677 46 H 3.324188 3.653531 4.732294 5.436894 5.220207 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666446 3.192165 3.926551 4.232582 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036656 4.986990 0.000000 35 H 2.835091 7.123749 4.777166 3.475618 0.000000 36 H 7.860572 8.756943 8.545816 5.217594 5.207686 37 H 9.150192 8.398897 9.278523 5.632665 6.818053 38 H 11.044897 9.150088 10.910364 7.023260 8.942719 39 H 9.442001 7.419377 9.515403 5.019772 8.084185 40 H 7.127358 6.491152 7.595192 2.753115 5.630438 41 H 3.369630 5.282285 4.264291 3.172368 4.523660 42 H 3.390745 7.983845 4.873778 6.933488 6.066398 43 H 2.136478 7.999716 4.121408 6.557029 4.578821 44 H 2.812320 5.156041 2.675532 3.644546 2.557505 45 H 4.109067 4.601950 3.786088 2.558157 3.022578 46 H 4.247110 7.425423 6.268203 2.646998 3.063004 47 H 4.426437 8.600799 6.839905 3.875612 2.512435 48 H 3.062675 7.887860 5.748540 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312347 0.000000 38 H 4.712335 2.456641 0.000000 39 H 6.302769 4.960081 4.306718 0.000000 40 H 4.763963 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804968 10.087229 7.326283 5.427402 42 H 11.096038 12.249654 13.922745 11.569323 9.486845 43 H 9.734048 11.176876 13.144221 11.544623 9.236369 44 H 6.031441 7.107655 9.061856 8.306705 6.113756 45 H 4.832170 5.528366 7.345169 6.678932 4.606668 46 H 5.807450 6.876702 8.453537 6.377377 4.041526 47 H 5.372306 6.965121 8.864940 7.545339 5.158002 48 H 6.703056 8.112084 9.924217 8.087373 5.702728 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481230 5.994784 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494570 6.391087 6.054793 4.766830 4.410026 47 H 4.896182 6.870494 5.981924 4.905972 4.824392 48 H 3.557188 5.128730 4.539438 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844535186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000017 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1396 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2421 1731. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000131 0.000000610 0.000000212 2 9 0.000000392 0.000001022 0.000000616 3 9 -0.000000296 0.000000403 -0.000000126 4 8 -0.000000160 -0.000000060 -0.000000034 5 7 0.000000719 -0.000000061 0.000000413 6 7 0.000000584 -0.000000475 0.000000185 7 7 0.000001017 -0.000000381 0.000000379 8 7 -0.000000267 0.000000134 -0.000000282 9 7 -0.000000423 -0.000002003 -0.000001091 10 6 0.000000851 -0.000000809 0.000000382 11 6 0.000000684 -0.000000219 0.000000522 12 6 0.000000492 0.000000179 0.000000375 13 6 -0.000000008 0.000000347 0.000000057 14 6 -0.000000160 0.000000606 0.000000207 15 6 -0.000000581 0.000000806 -0.000000073 16 6 -0.000000159 0.000000448 0.000000002 17 6 -0.000000119 0.000000218 0.000000065 18 6 -0.000000101 -0.000000170 0.000000025 19 6 -0.000000415 -0.000001632 -0.000000971 20 6 -0.000000178 -0.000000506 -0.000000334 21 6 -0.000000057 -0.000000697 -0.000000300 22 6 -0.000000141 -0.000001066 -0.000000535 23 6 -0.000000299 -0.000001292 -0.000000719 24 6 -0.000000431 -0.000001093 -0.000000714 25 6 -0.000000375 -0.000000704 -0.000000542 26 6 0.000000020 0.000000549 0.000000108 27 6 -0.000000306 0.000000415 0.000000164 28 6 -0.000000176 0.000000525 0.000000190 29 6 -0.000000041 0.000000948 0.000000245 30 6 0.000000014 0.000001108 0.000000616 31 6 0.000000214 0.000000788 0.000000583 32 1 0.000000943 -0.000001023 0.000000211 33 1 0.000000878 0.000000223 0.000000658 34 1 -0.000000126 -0.000000099 -0.000000172 35 1 0.000000025 0.000000857 0.000000350 36 1 -0.000000035 0.000000168 0.000000108 37 1 0.000000059 -0.000000544 -0.000000158 38 1 -0.000000050 -0.000001214 -0.000000521 39 1 -0.000000581 -0.000001246 -0.000000912 40 1 -0.000000464 -0.000000570 -0.000000567 41 1 -0.000000302 0.000000132 -0.000000170 42 1 -0.000000082 0.000001087 0.000000333 43 1 0.000000208 0.000001378 0.000000678 44 1 0.000000623 0.000000431 0.000000594 45 1 0.000000482 0.000000051 0.000000295 46 1 -0.000000717 0.000000526 -0.000000270 47 1 -0.000000690 0.000000968 -0.000000086 48 1 -0.000000596 0.000000935 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002003 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000046 Search for a local minimum. Step number 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= -1.36D-12 DEPred=-4.98D-12 R= 2.74D-01 Trust test= 2.74D-01 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00194 0.00253 0.00308 0.00397 0.00494 Eigenvalues --- 0.00796 0.00942 0.01223 0.01436 0.01628 Eigenvalues --- 0.01798 0.01923 0.02041 0.02068 0.02080 Eigenvalues --- 0.02128 0.02140 0.02162 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02250 0.02253 0.02269 0.02299 0.02403 Eigenvalues --- 0.02482 0.02488 0.03098 0.04636 0.04641 Eigenvalues --- 0.04877 0.05106 0.05468 0.05543 0.05580 Eigenvalues --- 0.05761 0.06027 0.06495 0.06696 0.07161 Eigenvalues --- 0.07416 0.08534 0.08584 0.09880 0.12624 Eigenvalues --- 0.15093 0.15518 0.15810 0.15890 0.15954 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16018 Eigenvalues --- 0.16020 0.16123 0.16205 0.16918 0.18507 Eigenvalues --- 0.18950 0.19291 0.20791 0.21997 0.22094 Eigenvalues --- 0.22250 0.22918 0.22994 0.23352 0.23784 Eigenvalues --- 0.23975 0.24526 0.24779 0.24832 0.24981 Eigenvalues --- 0.25071 0.25131 0.25820 0.26209 0.26518 Eigenvalues --- 0.27355 0.29208 0.29467 0.29490 0.31100 Eigenvalues --- 0.32445 0.33511 0.34427 0.34483 0.34521 Eigenvalues --- 0.34584 0.34686 0.34816 0.35287 0.35357 Eigenvalues --- 0.35415 0.35438 0.35476 0.35491 0.35607 Eigenvalues --- 0.35694 0.35964 0.36093 0.36386 0.37056 Eigenvalues --- 0.39643 0.40496 0.41033 0.41872 0.42349 Eigenvalues --- 0.42888 0.44147 0.45362 0.45792 0.46495 Eigenvalues --- 0.46739 0.46833 0.47516 0.47549 0.47800 Eigenvalues --- 0.47984 0.48355 0.49118 0.50918 0.51418 Eigenvalues --- 0.52313 0.53775 0.54143 0.56103 0.59249 Eigenvalues --- 0.63977 0.67585 1.26141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.76351940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93593696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84277 -0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 -0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 -0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 -0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 -0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00001 -0.00001 3.11677 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 -0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00238 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11410 0.00000 0.00000 0.00000 0.00000 -3.11409 D13 0.03885 0.00000 0.00000 0.00000 0.00000 0.03886 D14 -1.55658 -0.00000 0.00000 -0.00002 -0.00002 -1.55659 D15 2.58039 -0.00000 0.00000 -0.00002 -0.00002 2.58037 D16 0.54179 -0.00000 0.00000 -0.00002 -0.00002 0.54177 D17 1.55218 -0.00000 0.00000 -0.00002 -0.00002 1.55216 D18 -0.59404 -0.00000 0.00000 -0.00002 -0.00002 -0.59406 D19 -2.63264 -0.00000 0.00000 -0.00002 -0.00002 -2.63267 D20 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 0.00000 0.00000 -0.00000 -0.00000 3.13177 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D27 -3.12397 0.00000 0.00000 0.00001 0.00001 -3.12397 D28 0.01389 -0.00000 0.00000 -0.00000 -0.00000 0.01389 D29 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92767 -0.00000 0.00000 -0.00001 -0.00001 0.92766 D31 3.04236 0.00000 0.00000 -0.00001 -0.00001 3.04235 D32 -1.12670 -0.00000 0.00000 -0.00001 -0.00001 -1.12671 D33 3.05632 -0.00000 0.00000 -0.00001 -0.00001 3.05632 D34 -1.11217 -0.00000 0.00000 -0.00001 -0.00001 -1.11218 D35 1.00195 -0.00000 0.00000 -0.00001 -0.00001 1.00195 D36 -1.13998 -0.00000 0.00000 -0.00001 -0.00001 -1.13999 D37 0.97471 0.00000 0.00000 -0.00001 -0.00001 0.97470 D38 3.08884 -0.00000 0.00000 -0.00001 -0.00001 3.08883 D39 -1.05738 -0.00000 0.00000 -0.00000 -0.00000 -1.05738 D40 1.07234 -0.00000 0.00000 -0.00000 -0.00000 1.07234 D41 3.13638 0.00000 0.00000 -0.00000 -0.00000 3.13638 D42 3.11621 -0.00000 0.00000 -0.00000 -0.00000 3.11621 D43 -1.03726 -0.00000 0.00000 -0.00000 -0.00000 -1.03726 D44 1.02678 -0.00000 0.00000 -0.00000 -0.00000 1.02678 D45 1.00881 0.00000 0.00000 -0.00000 -0.00000 1.00880 D46 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D47 -1.08062 0.00000 0.00000 -0.00000 -0.00000 -1.08063 D48 -0.01117 0.00000 0.00000 0.00000 0.00000 -0.01116 D49 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13955 D50 2.07121 -0.00000 0.00000 0.00000 0.00000 2.07121 D51 -1.05718 -0.00000 0.00000 0.00000 0.00000 -1.05718 D52 -2.10988 0.00000 0.00000 0.00000 0.00000 -2.10988 D53 1.04491 0.00000 0.00000 0.00000 0.00000 1.04491 D54 1.00813 0.00000 0.00000 -0.00000 -0.00000 1.00813 D55 3.10308 0.00000 0.00000 -0.00000 -0.00000 3.10308 D56 -1.09004 0.00000 0.00000 -0.00000 -0.00000 -1.09005 D57 -1.13159 -0.00000 0.00000 -0.00000 -0.00000 -1.13159 D58 0.96336 -0.00000 0.00000 -0.00000 -0.00000 0.96336 D59 3.05342 -0.00000 0.00000 -0.00000 -0.00000 3.05342 D60 3.08707 0.00000 0.00000 -0.00000 -0.00000 3.08706 D61 -1.10117 -0.00000 0.00000 -0.00000 -0.00000 -1.10117 D62 0.98889 0.00000 0.00000 -0.00000 -0.00000 0.98889 D63 2.36256 0.00000 0.00000 0.00001 0.00001 2.36257 D64 -0.80745 0.00000 0.00000 0.00000 0.00000 -0.80744 D65 -1.76950 0.00000 0.00000 0.00001 0.00001 -1.76949 D66 1.34368 -0.00000 0.00000 0.00000 0.00000 1.34369 D67 0.30225 0.00000 0.00000 0.00001 0.00001 0.30226 D68 -2.86775 -0.00000 0.00000 0.00000 0.00000 -2.86775 D69 -0.01287 -0.00000 0.00000 0.00000 0.00000 -0.01287 D70 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D71 3.10378 -0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02277 0.00000 0.00000 0.00000 0.00000 -0.02276 D73 2.86923 0.00000 0.00000 0.00004 0.00004 2.86927 D74 -0.27352 0.00000 0.00000 0.00004 0.00004 -0.27348 D75 -0.28818 0.00000 0.00000 0.00004 0.00004 -0.28814 D76 2.85226 0.00000 0.00000 0.00004 0.00004 2.85229 D77 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D78 -0.02986 0.00000 0.00000 0.00000 0.00000 -0.02986 D79 -0.01006 -0.00000 0.00000 0.00000 0.00000 -0.01006 D80 3.11287 0.00000 0.00000 0.00000 0.00000 3.11288 D81 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D82 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D83 0.00693 -0.00000 0.00000 -0.00000 -0.00000 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0.01315 -0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.581721D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979014 6.698547 2 9 0 -1.994853 10.816561 2.790160 3 9 0 2.389845 9.347503 -0.042773 4 8 0 1.083860 8.428611 4.478997 5 7 0 1.111224 11.213435 5.091372 6 7 0 2.123736 10.940278 5.942254 7 7 0 2.684234 12.647489 4.567200 8 7 0 -0.489078 7.380170 6.492155 9 7 0 3.766020 4.200579 11.973164 10 6 0 3.039607 11.825014 5.587940 11 6 0 1.462991 12.228896 4.281311 12 6 0 -0.109881 10.438930 5.113590 13 6 0 -0.053388 9.196324 4.181821 14 6 0 -1.352374 8.343998 4.379157 15 6 0 -1.368981 7.118758 3.455548 16 6 0 -1.474969 7.895327 5.809774 17 6 0 -2.183590 7.277626 8.053906 18 6 0 -0.863878 7.030634 7.772016 19 6 0 2.981159 4.682668 11.262831 20 6 0 0.123824 6.434242 8.682002 21 6 0 -0.110444 6.363662 10.063706 22 6 0 0.820117 5.787945 10.913041 23 6 0 2.016451 5.274526 10.390344 24 6 0 2.266090 5.346451 9.012748 25 6 0 1.325738 5.921570 8.172213 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187488 9.285896 1.973622 28 6 0 1.301707 9.710961 0.658682 29 6 0 0.337321 10.494426 0.043740 30 6 0 -0.781232 10.861121 0.785596 31 6 0 -0.893298 10.436210 2.099747 32 1 0 3.996163 11.881740 6.090280 33 1 0 0.807177 12.628755 3.520584 34 1 0 0.900367 7.982368 5.329520 35 1 0 -2.211015 8.978556 4.143423 36 1 0 -2.733788 7.069901 8.960448 37 1 0 -1.020551 6.777198 10.485570 38 1 0 0.630977 5.740794 11.980026 39 1 0 3.191162 4.949489 8.608512 40 1 0 1.514331 5.970463 7.105671 41 1 0 1.960580 8.673580 2.420553 42 1 0 0.460200 10.807763 -0.986860 43 1 0 -1.568154 11.472146 0.357350 44 1 0 -0.941383 11.088194 4.835022 45 1 0 -0.252765 10.114989 6.145849 46 1 0 -0.488808 6.497084 3.635193 47 1 0 -2.263941 6.518206 3.637251 48 1 0 -1.370873 7.426657 2.407124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926376 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795453 0.000000 5 N 5.446428 3.885975 5.610349 2.851490 0.000000 6 N 5.936384 5.187849 6.199057 3.087221 1.350480 7 N 7.632561 5.329543 5.677008 4.513081 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383729 9 N 9.349360 12.699859 13.144102 9.012922 10.177777 10 C 7.217036 5.847251 6.185886 4.073113 2.083091 11 C 6.596622 4.021804 5.278180 3.824262 1.345771 12 C 4.088695 3.015635 5.833346 2.422623 1.446184 13 C 4.036797 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879175 2.439746 3.848407 15 C 3.715606 3.808964 5.597708 2.963038 5.059023 16 C 1.737351 4.233433 7.162256 2.933081 4.267826 17 C 1.714705 6.345605 9.526642 4.978048 5.926466 18 C 2.543279 6.358556 8.776419 4.073327 5.346279 19 C 8.189046 11.583242 12.244469 7.978235 9.177934 20 C 3.982950 7.642468 9.473312 4.750203 6.058735 21 C 4.699424 8.734058 10.830313 6.072837 7.052438 22 C 6.073968 9.959529 11.626021 6.959856 7.963197 23 C 6.764816 10.225826 11.206181 6.764762 8.010567 24 C 6.297197 9.316563 9.900818 5.608233 7.150693 25 C 4.981853 7.997109 8.964114 4.470302 6.127106 26 C 5.267685 2.375001 3.626988 2.359587 3.018943 27 C 6.424918 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035677 4.684277 29 C 7.843591 3.617407 2.352822 4.949386 5.156985 30 C 6.931107 2.343744 3.610120 4.799675 4.716484 31 C 5.610748 1.354533 4.068748 3.687877 3.684021 32 H 8.004062 6.922259 6.827661 4.796023 3.125272 33 H 6.778797 3.415983 5.095976 4.316980 2.136106 34 H 4.101050 4.781558 5.739659 0.977851 3.246686 35 H 2.845503 2.292664 6.231234 3.357268 4.114677 36 H 2.448742 7.256441 10.606464 6.041848 6.850017 37 H 4.423623 8.745573 11.361482 6.575304 7.302193 38 H 6.770360 10.821831 12.674765 7.980908 8.811015 39 H 7.122471 9.755538 9.738038 5.796371 7.478866 40 H 4.926283 7.377172 7.954318 3.623149 5.631043 41 H 6.561190 4.513804 2.589675 2.250743 3.782267 42 H 8.877062 4.504802 2.597535 5.993739 6.126443 43 H 7.373271 2.555470 4.509985 5.769251 5.445820 44 H 4.151685 2.316256 6.157919 3.361806 2.072340 45 H 3.496628 3.845481 6.772848 2.721917 2.044253 46 H 4.208789 4.651895 5.471651 2.629845 5.188884 47 H 3.463752 4.389285 6.573068 3.945371 5.962497 48 H 4.611292 3.468070 4.882074 3.364861 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450119 6.443602 0.000000 9 N 9.191981 11.285781 7.632635 0.000000 10 C 1.321785 1.358185 5.746813 9.971497 0.000000 11 C 2.203600 1.322266 5.675257 11.354400 2.087132 12 C 2.434559 3.603242 3.376424 10.049546 3.473545 13 C 3.298541 4.421949 2.970838 10.012510 4.295789 14 C 4.611646 5.903355 2.477701 10.051607 5.733073 15 C 5.743413 6.944868 3.172309 10.365027 6.792024 16 C 4.715926 6.436304 1.304995 8.894184 5.989411 17 C 6.035491 8.042901 2.306719 7.760583 7.351293 18 C 5.249684 7.376246 1.378657 6.862566 6.556940 19 C 8.258414 10.409516 6.486788 1.163181 9.122549 20 C 5.640055 7.879831 2.462897 5.393198 6.865524 21 C 6.551591 8.803879 3.732644 4.832384 7.731860 22 C 7.276997 9.528797 4.877849 3.510261 8.350391 23 C 7.204010 9.418892 5.089921 2.592233 8.186502 24 C 6.382719 8.558206 4.252100 3.510965 7.368813 25 C 5.549500 7.751104 2.871179 4.833634 6.668318 26 C 4.025756 4.383104 4.427476 11.346585 4.661266 27 C 4.400407 4.501911 5.182644 11.510870 4.789652 28 C 5.486628 5.080462 6.532143 12.823987 5.638006 29 C 6.179202 5.532212 7.208577 13.916884 6.309594 30 C 5.919141 5.431491 6.690828 13.791373 6.212118 31 C 4.911359 4.876148 5.366192 12.572856 5.437280 32 H 2.101011 2.151116 6.367340 9.677888 1.081925 33 H 3.232455 2.149209 6.169129 12.297764 3.147015 34 H 3.259035 5.052393 1.909167 8.164061 4.405571 35 H 5.086670 6.132220 3.322114 10.948007 6.144753 36 H 6.905422 8.931130 3.350740 7.717316 8.204693 37 H 6.918055 9.122107 4.073500 5.635882 8.121090 38 H 8.106642 10.337712 5.835993 3.492965 9.147567 39 H 6.643635 8.709098 4.891968 3.494597 7.511303 40 H 5.140425 7.238451 2.525336 5.647573 6.237446 41 H 4.191291 4.574245 4.924599 10.701389 4.596540 42 H 7.127239 6.259273 8.281617 14.917960 7.135554 43 H 6.715957 6.098120 7.452818 14.705652 6.979617 44 H 3.262330 3.955784 4.086577 10.979615 4.118018 45 H 2.523947 4.187082 2.766768 9.224341 3.751688 46 H 5.647113 6.983145 2.990330 9.638426 6.682048 47 H 6.642248 7.932045 3.470388 10.546054 7.752097 48 H 6.087280 6.954632 4.179378 11.327152 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392019 1.554173 0.000000 14 C 4.798779 2.543997 1.566131 0.000000 15 C 5.900463 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214229 4.789527 4.817904 3.915590 4.672657 18 C 6.679915 4.387735 4.270434 3.670837 4.346814 19 C 10.391920 8.972304 8.928733 8.920191 9.263472 20 C 7.398477 5.368957 5.283193 4.933639 5.478398 21 C 8.385270 6.411821 6.528691 6.146398 6.769183 22 C 9.267091 7.492008 7.595352 7.344709 7.885265 23 C 9.273072 7.683520 7.629580 7.543540 7.934339 24 C 8.390441 6.839737 6.598436 6.599146 6.872939 25 C 7.412173 5.641162 5.343148 5.237147 5.562526 26 C 3.318743 2.518393 1.525001 2.537999 2.998038 27 C 3.750010 3.587764 2.534549 3.622799 3.664441 28 C 4.414685 4.729558 3.809677 4.770185 4.655594 29 C 4.715138 5.089838 4.354474 5.125940 5.093824 30 C 4.373484 4.400055 3.851707 4.424454 4.634584 31 C 3.677641 3.114001 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220396 6.637048 7.642813 33 H 1.081057 2.859021 3.599915 4.874418 5.924522 34 H 4.410021 2.664943 1.923682 2.471600 3.067170 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131574 5.747483 5.877201 4.951752 5.671773 37 H 8.624489 6.564736 6.820910 6.312942 7.046933 38 H 10.102372 8.352801 8.556930 8.275479 8.863709 39 H 8.642975 7.296940 6.939619 7.074875 7.214823 40 H 6.866412 5.154963 4.627399 4.613625 4.791186 41 H 4.043548 3.828279 2.726059 3.862696 3.817679 42 H 5.547867 6.138120 5.438361 6.176544 6.057198 43 H 5.015773 5.080936 4.701112 5.099687 5.347007 44 H 2.718236 1.091119 2.189607 2.811999 4.224004 45 H 3.299837 1.091289 2.177407 2.732535 4.178643 46 H 6.089388 4.226983 2.788241 2.170327 1.092454 47 H 6.849584 4.710798 3.515027 2.171380 1.092991 48 H 5.882589 4.241326 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028623 2.502870 3.717749 1.403200 22 C 5.979282 4.406365 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944539 3.764650 2.452510 2.425280 25 C 4.161826 3.764075 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756493 10.291534 6.763584 27 C 4.872209 7.236516 6.551007 10.521234 7.366524 28 C 6.127006 8.529815 7.904014 11.855474 8.746311 29 C 6.579275 8.992528 8.553771 12.908695 9.547264 30 C 5.875335 8.224133 7.968031 12.731901 9.097780 31 C 4.534173 6.862471 6.616151 11.492466 7.770223 32 H 6.775209 7.952549 7.069757 8.922565 7.168491 33 H 5.731834 7.624321 7.225376 11.305259 8.091922 34 H 2.424962 4.174892 3.159769 7.100837 3.773439 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607607 2.940670 37 H 4.829055 2.741546 2.729862 4.583108 2.163347 38 H 6.866516 5.069325 4.648185 2.675324 3.408084 39 H 6.187381 5.883517 4.634031 2.675949 3.408586 40 H 3.784226 4.035151 2.687723 4.592600 2.152538 41 H 4.888302 7.131445 6.270167 9.754735 6.898845 42 H 7.643389 10.059172 9.630046 13.925765 10.617331 43 H 6.521598 8.786907 8.671811 13.628014 9.876390 44 H 3.380718 5.140498 5.009564 9.886042 6.131329 45 H 2.556096 3.926754 3.539933 8.133381 4.485732 46 H 2.767020 4.796515 4.187919 8.574010 5.084245 47 H 2.690500 4.482189 4.395343 9.435557 5.581934 48 H 3.436352 5.706914 5.403328 10.241739 6.526339 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036877 9.077985 9.032044 7.923378 6.713082 27 C 8.699054 9.606448 9.360528 8.138299 7.054101 28 C 10.082314 10.989716 10.719051 9.474672 8.415059 29 C 10.847278 11.854356 11.709785 10.519739 9.378702 30 C 10.332493 11.439692 11.458108 10.362614 9.132392 31 C 8.979039 10.110208 10.190369 9.147511 7.885489 32 H 7.943647 8.395274 8.128043 7.365051 6.854870 33 H 9.105266 10.072004 10.136105 9.237112 8.178807 34 H 5.104357 5.999803 5.847220 4.730689 3.536768 35 H 6.804397 8.074372 8.403293 7.546322 6.171299 36 H 2.932215 4.252796 5.275675 5.288837 4.291821 37 H 1.085023 2.132935 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148280 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248798 9.041565 8.664541 7.390546 6.407666 42 H 11.924373 12.920362 12.746740 11.536001 10.416940 43 H 11.065029 12.224425 12.325617 11.275703 10.012771 44 H 7.095830 8.254565 8.567912 7.791591 6.555203 45 H 5.426077 6.526906 6.826065 6.107593 4.917579 46 H 6.441021 7.428542 7.307739 6.150733 4.920198 47 H 6.779436 7.936108 8.091524 7.126721 5.814434 48 H 7.832107 8.935124 8.935180 7.822342 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629903 5.619069 6.440080 7.202251 7.211438 33 H 3.172072 3.703031 4.116864 4.106650 3.623222 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302221 8.312808 9.601028 10.033283 9.220304 37 H 8.340952 9.144521 10.515111 11.166620 10.527354 38 H 10.056292 10.630408 12.016028 12.851388 12.390615 39 H 8.145696 8.175629 9.457350 10.594625 10.579476 40 H 5.894182 6.118566 7.456554 8.468912 8.314534 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994400 4.058948 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324185 3.653527 4.732289 5.436889 5.220203 47 H 4.007456 4.726534 5.637322 5.957366 5.402894 48 H 2.666444 3.192163 3.926547 4.232578 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474623 0.000000 33 H 3.117315 4.163052 0.000000 34 H 4.435089 5.036647 4.986968 0.000000 35 H 2.835091 7.123749 4.777171 3.475617 0.000000 36 H 7.860576 8.756934 8.545841 5.217596 5.207685 37 H 9.150223 8.398949 9.278595 5.632691 6.818065 38 H 11.044920 9.150126 10.910417 7.023279 8.942727 39 H 9.441978 7.419274 9.515331 5.019750 8.084177 40 H 7.127331 6.491048 7.595114 2.753075 5.630429 41 H 3.369629 5.282309 4.264249 3.172368 4.523660 42 H 3.390745 7.983882 4.873752 6.933488 6.066398 43 H 2.136478 7.999742 4.121406 6.557028 4.578822 44 H 2.812316 5.156040 2.675544 3.644548 2.557508 45 H 4.109064 4.601944 3.786094 2.558159 3.022571 46 H 4.247107 7.425425 6.268181 2.647002 3.063004 47 H 4.426435 8.600799 6.839896 3.875614 2.512435 48 H 3.062673 7.887869 5.748523 3.742693 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312326 0.000000 38 H 4.712326 2.456640 0.000000 39 H 6.302781 4.960080 4.306718 0.000000 40 H 4.763977 4.301182 4.959073 2.472385 0.000000 41 H 8.208478 8.804993 10.087250 7.326257 5.427367 42 H 11.096040 12.249682 13.922768 11.569300 9.486818 43 H 9.734051 11.176906 13.144244 11.544601 9.236344 44 H 6.031462 7.107717 9.061903 8.306676 6.113718 45 H 4.832184 5.528428 7.345216 6.678903 4.606624 46 H 5.807443 6.876691 8.453528 6.377393 4.041549 47 H 5.372294 6.965096 8.864920 7.545360 5.158032 48 H 6.703049 8.112078 9.924213 8.087383 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291426 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481229 5.994779 4.537599 0.000000 45 H 4.566661 7.201652 6.089240 1.771889 0.000000 46 H 3.494565 6.391082 6.054789 4.766834 4.410028 47 H 4.896179 6.870490 5.981922 4.905976 4.824390 48 H 3.557187 5.128726 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844730509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000031 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3464 3389. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2849 2421. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000157 0.000000620 0.000000288 2 9 0.000000255 0.000001063 0.000000620 3 9 -0.000000378 0.000000434 -0.000000077 4 8 -0.000000083 0.000000009 -0.000000312 5 7 0.000000563 -0.000000198 0.000000347 6 7 0.000000774 -0.000000530 0.000000252 7 7 0.000000969 -0.000000447 0.000000430 8 7 -0.000000280 0.000000045 -0.000000136 9 7 -0.000000487 -0.000001954 -0.000001156 10 6 0.000000784 -0.000000748 0.000000279 11 6 0.000000890 -0.000000033 0.000000656 12 6 0.000000491 0.000000066 0.000000345 13 6 0.000000118 0.000000486 0.000000166 14 6 -0.000000184 0.000000542 0.000000156 15 6 -0.000000529 0.000000768 -0.000000027 16 6 0.000000076 0.000000313 0.000000149 17 6 -0.000000050 0.000000250 -0.000000027 18 6 -0.000000140 -0.000000102 -0.000000115 19 6 -0.000000284 -0.000001733 -0.000000847 20 6 -0.000000192 -0.000000496 -0.000000289 21 6 -0.000000095 -0.000000651 -0.000000416 22 6 -0.000000033 -0.000001085 -0.000000567 23 6 -0.000000406 -0.000001234 -0.000000698 24 6 -0.000000505 -0.000001087 -0.000000782 25 6 -0.000000365 -0.000000744 -0.000000536 26 6 0.000000032 0.000000506 0.000000300 27 6 -0.000000097 0.000000362 -0.000000022 28 6 -0.000000243 0.000000578 0.000000152 29 6 -0.000000039 0.000000940 0.000000338 30 6 0.000000159 0.000001077 0.000000455 31 6 0.000000077 0.000000954 0.000000428 32 1 0.000000908 -0.000001033 0.000000163 33 1 0.000000816 0.000000225 0.000000627 34 1 -0.000000190 -0.000000198 0.000000030 35 1 -0.000000054 0.000000908 0.000000329 36 1 0.000000043 0.000000173 0.000000070 37 1 0.000000079 -0.000000485 -0.000000160 38 1 -0.000000020 -0.000001185 -0.000000497 39 1 -0.000000584 -0.000001286 -0.000000894 40 1 -0.000000506 -0.000000588 -0.000000569 41 1 -0.000000263 0.000000101 -0.000000138 42 1 -0.000000086 0.000001058 0.000000409 43 1 0.000000220 0.000001353 0.000000716 44 1 0.000000566 0.000000446 0.000000523 45 1 0.000000469 0.000000058 0.000000382 46 1 -0.000000714 0.000000537 -0.000000265 47 1 -0.000000722 0.000000966 -0.000000072 48 1 -0.000000599 0.000000982 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001954 RMS 0.000000586 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 0.000000040 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= -8.64D-12 DEPred=-1.58D-11 R= 5.46D-01 Trust test= 5.46D-01 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00194 0.00263 0.00303 0.00395 0.00469 Eigenvalues --- 0.00801 0.00946 0.01242 0.01429 0.01631 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02080 Eigenvalues --- 0.02128 0.02141 0.02161 0.02175 0.02186 Eigenvalues --- 0.02194 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02251 0.02254 0.02270 0.02299 0.02405 Eigenvalues --- 0.02482 0.02489 0.03106 0.04632 0.04640 Eigenvalues --- 0.04907 0.05108 0.05465 0.05543 0.05583 Eigenvalues --- 0.05742 0.06038 0.06500 0.06695 0.07162 Eigenvalues --- 0.07415 0.08539 0.08581 0.09885 0.12624 Eigenvalues --- 0.15114 0.15523 0.15818 0.15887 0.15955 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16018 Eigenvalues --- 0.16019 0.16123 0.16201 0.16915 0.18535 Eigenvalues --- 0.18958 0.19286 0.20856 0.22000 0.22115 Eigenvalues --- 0.22275 0.22914 0.23000 0.23354 0.23791 Eigenvalues --- 0.23975 0.24557 0.24794 0.24828 0.24978 Eigenvalues --- 0.25072 0.25128 0.25817 0.26205 0.26568 Eigenvalues --- 0.27365 0.29217 0.29463 0.29489 0.31100 Eigenvalues --- 0.32445 0.33497 0.34435 0.34484 0.34523 Eigenvalues --- 0.34590 0.34686 0.34817 0.35290 0.35357 Eigenvalues --- 0.35415 0.35437 0.35476 0.35492 0.35607 Eigenvalues --- 0.35696 0.35965 0.36106 0.36393 0.37050 Eigenvalues --- 0.39652 0.40519 0.41055 0.41872 0.42349 Eigenvalues --- 0.42884 0.44238 0.45360 0.45765 0.46502 Eigenvalues --- 0.46729 0.46826 0.47510 0.47540 0.47820 Eigenvalues --- 0.47986 0.48377 0.49158 0.50964 0.51440 Eigenvalues --- 0.52322 0.53782 0.54144 0.56077 0.59233 Eigenvalues --- 0.64010 0.67602 1.26186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.73567006D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93533058D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 -0.00000 0.00000 -0.00000 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-0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.109570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979010 6.698544 2 9 0 -1.994853 10.816556 2.790160 3 9 0 2.389856 9.347517 -0.042767 4 8 0 1.083862 8.428606 4.478996 5 7 0 1.111218 11.213434 5.091374 6 7 0 2.123741 10.940272 5.942241 7 7 0 2.684211 12.647509 4.567207 8 7 0 -0.489078 7.380162 6.492150 9 7 0 3.766016 4.200578 11.973165 10 6 0 3.039601 11.825020 5.587930 11 6 0 1.462967 12.228911 4.281326 12 6 0 -0.109883 10.438921 5.113594 13 6 0 -0.053386 9.196319 4.181821 14 6 0 -1.352372 8.343990 4.379153 15 6 0 -1.368975 7.118752 3.455543 16 6 0 -1.474969 7.895319 5.809769 17 6 0 -2.183589 7.277626 8.053904 18 6 0 -0.863878 7.030631 7.772013 19 6 0 2.981156 4.682666 11.262831 20 6 0 0.123824 6.434240 8.682000 21 6 0 -0.110427 6.363701 10.063709 22 6 0 0.820134 5.787983 10.913045 23 6 0 2.016449 5.274525 10.390344 24 6 0 2.266070 5.346410 9.012742 25 6 0 1.325719 5.921530 8.172206 26 6 0 0.070945 9.646302 2.730034 27 6 0 1.187494 9.285901 1.973625 28 6 0 1.301715 9.710970 0.658687 29 6 0 0.337329 10.494434 0.043744 30 6 0 -0.781227 10.861124 0.785600 31 6 0 -0.893295 10.436209 2.099749 32 1 0 3.996163 11.881745 6.090259 33 1 0 0.807142 12.628778 3.520614 34 1 0 0.900369 7.982361 5.329519 35 1 0 -2.211013 8.978547 4.143417 36 1 0 -2.733785 7.069902 8.960447 37 1 0 -1.020518 6.777270 10.485575 38 1 0 0.631009 5.740864 11.980034 39 1 0 3.191128 4.949417 8.608504 40 1 0 1.514298 5.970394 7.105660 41 1 0 1.960587 8.673586 2.420556 42 1 0 0.460210 10.807774 -0.986854 43 1 0 -1.568149 11.472148 0.357353 44 1 0 -0.941388 11.088183 4.835028 45 1 0 -0.252763 10.114978 6.145853 46 1 0 -0.488801 6.497080 3.635189 47 1 0 -2.263933 6.518199 3.637242 48 1 0 -1.370864 7.426653 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926372 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795452 0.000000 5 N 5.446423 3.885971 5.610345 2.851495 0.000000 6 N 5.936388 5.187845 6.199032 3.087215 1.350480 7 N 7.632554 5.329533 5.677011 4.513096 2.192174 8 N 2.556075 5.270758 7.407016 2.761551 4.383731 9 N 9.349359 12.699857 13.144102 9.012921 10.177778 10 C 7.217037 5.847243 6.185866 4.073117 2.083091 11 C 6.596611 4.021796 5.278194 3.824279 1.345771 12 C 4.088687 3.015637 5.833345 2.422624 1.446184 13 C 4.036795 2.886379 4.882565 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848407 15 C 3.715610 3.808965 5.597712 2.963036 5.059024 16 C 1.737351 4.233432 7.162258 2.933082 4.267826 17 C 1.714705 6.345600 9.526643 4.978047 5.926459 18 C 2.543279 6.358553 8.776419 4.073326 5.346276 19 C 8.189045 11.583239 12.244469 7.978234 9.177935 20 C 3.982950 7.642464 9.473312 4.750201 6.058732 21 C 4.699424 8.734043 10.830302 6.072823 7.052407 22 C 6.073968 9.959516 11.626011 6.959844 7.963171 23 C 6.764815 10.225822 11.206181 6.764760 8.010566 24 C 6.297195 9.316571 9.900830 5.608244 7.150719 25 C 4.981851 7.997118 8.964127 4.470317 6.127136 26 C 5.267683 2.375001 3.626988 2.359587 3.018940 27 C 6.424918 3.624495 2.348469 2.650015 3.666273 28 C 7.595265 4.078340 1.344689 4.035676 4.684272 29 C 7.843590 3.617407 2.352822 4.949385 5.156979 30 C 6.931105 2.343744 3.610120 4.799675 4.716478 31 C 5.610746 1.354533 4.068748 3.687877 3.684016 32 H 8.004067 6.922251 6.827631 4.796023 3.125272 33 H 6.778780 3.415975 5.096012 4.317003 2.136106 34 H 4.101051 4.781560 5.739658 0.977851 3.246692 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256437 10.606465 6.041846 6.850009 37 H 4.423625 8.745545 11.361461 6.575280 7.302140 38 H 6.770361 10.821811 12.674748 7.980890 8.810974 39 H 7.122468 9.755554 9.738060 5.796392 7.478913 40 H 4.926279 7.377193 7.954343 3.623182 5.631101 41 H 6.561191 4.513805 2.589675 2.250742 3.782265 42 H 8.877062 4.504802 2.597535 5.993738 6.126436 43 H 7.373269 2.555470 4.509985 5.769250 5.445814 44 H 4.151671 2.316259 6.157921 3.361806 2.072340 45 H 3.496623 3.845486 6.772846 2.721916 2.044254 46 H 4.208793 4.651897 5.471656 2.629843 5.188886 47 H 3.463759 4.389286 6.573072 3.945369 5.962498 48 H 4.611297 3.468072 4.882077 3.364858 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450125 6.443610 0.000000 9 N 9.191985 11.285795 7.632634 0.000000 10 C 1.321785 1.358185 5.746822 9.971511 0.000000 11 C 2.203600 1.322266 5.675262 11.354407 2.087132 12 C 2.434560 3.603242 3.376421 10.049539 3.473545 13 C 3.298535 4.421953 2.970838 10.012508 4.295787 14 C 4.611646 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172308 10.365026 6.792023 16 C 4.715931 6.436307 1.304995 8.894183 5.989417 17 C 6.035494 8.042895 2.306719 7.760582 7.351295 18 C 5.249688 7.376248 1.378657 6.862565 6.556945 19 C 8.258418 10.409528 6.486787 1.163181 9.122562 20 C 5.640059 7.879835 2.462897 5.393197 6.865532 21 C 6.551566 8.803850 3.732640 4.832384 7.731836 22 C 7.276975 9.528774 4.877846 3.510261 8.350371 23 C 7.204014 9.418902 5.089920 2.592233 8.186514 24 C 6.382752 8.558251 4.252102 3.510965 7.368858 25 C 5.549537 7.751149 2.871182 4.833633 6.668364 26 C 4.025742 4.383104 4.427475 11.346583 4.661256 27 C 4.400387 4.501915 5.182645 11.510868 4.789638 28 C 5.486606 5.080461 6.532144 12.823986 5.637987 29 C 6.179183 5.532206 7.208577 13.916882 6.309575 30 C 5.919126 5.431481 6.690827 13.791371 6.212102 31 C 4.911348 4.876141 5.366191 12.572853 5.437268 32 H 2.101011 2.151116 6.367351 9.677907 1.081925 33 H 3.232455 2.149209 6.169132 12.297769 3.147015 34 H 3.259035 5.052407 1.909167 8.164059 4.405579 35 H 5.086672 6.132218 3.322114 10.948006 6.144753 36 H 6.905425 8.931121 3.350740 7.717313 8.204694 37 H 6.918008 9.122050 4.073493 5.635883 8.121039 38 H 8.106605 10.337668 5.835988 3.492965 9.147528 39 H 6.643690 8.709171 4.891972 3.494596 7.511374 40 H 5.140492 7.238529 2.525343 5.647573 6.237524 41 H 4.191270 4.574255 4.924600 10.701389 4.596528 42 H 7.127218 6.259265 8.281617 14.917959 7.135533 43 H 6.715945 6.098107 7.452817 14.705650 6.979601 44 H 3.262333 3.955780 4.086570 10.979606 4.118018 45 H 2.523953 4.187081 2.766765 9.224332 3.751691 46 H 5.647107 6.983154 2.990329 9.638425 6.682049 47 H 6.642247 7.932050 3.470388 10.546055 7.752098 48 H 6.087271 6.954635 4.179377 11.327151 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543997 1.566131 0.000000 15 C 5.900470 3.918925 2.564087 1.534452 0.000000 16 C 5.454139 2.969518 2.522640 1.504326 2.481264 17 C 7.214218 4.789517 4.817901 3.915590 4.672661 18 C 6.679912 4.387727 4.270431 3.670836 4.346816 19 C 10.391926 8.972297 8.928730 8.920189 9.263471 20 C 7.398476 5.368949 5.283190 4.933639 5.478399 21 C 8.385238 6.411791 6.528674 6.146393 6.769188 22 C 9.267064 7.491982 7.595338 7.344705 7.885270 23 C 9.273076 7.683513 7.629577 7.543539 7.934339 24 C 8.390476 6.839750 6.598445 6.599148 6.872933 25 C 7.412210 5.641178 5.343159 5.237150 5.562520 26 C 3.318750 2.518393 1.525001 2.538000 2.998040 27 C 3.750024 3.587763 2.534549 3.622800 3.664444 28 C 4.414696 4.729558 3.809677 4.770186 4.655597 29 C 4.715143 5.089838 4.354474 5.125941 5.093827 30 C 4.373483 4.400056 3.851707 4.424454 4.634587 31 C 3.677640 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220393 6.637049 7.642810 33 H 1.081057 2.859019 3.599928 4.874423 5.924534 34 H 4.410036 2.664943 1.923682 2.471601 3.067169 35 H 4.907344 2.736547 2.168930 1.093389 2.154307 36 H 8.131561 5.747472 5.877198 4.951753 5.671778 37 H 8.624430 6.564688 6.820883 6.312933 7.046941 38 H 10.102327 8.352764 8.556909 8.275473 8.863716 39 H 8.643034 7.296967 6.939638 7.074880 7.214815 40 H 6.866480 5.155001 4.627425 4.613632 4.791174 41 H 4.043566 3.828277 2.726058 3.862698 3.817681 42 H 5.547871 6.138120 5.438361 6.176545 6.057201 43 H 5.015767 5.080937 4.701113 5.099687 5.347009 44 H 2.718230 1.091119 2.189606 2.811996 4.224002 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089400 4.226982 2.788241 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486885 3.718496 1.402609 26 C 3.865302 6.247971 5.756491 10.291532 6.763582 27 C 4.872210 7.236516 6.551006 10.521233 7.366523 28 C 6.127007 8.529815 7.904013 11.855473 8.746310 29 C 6.579275 8.992527 8.553769 12.908694 9.547262 30 C 5.875335 8.224130 7.968029 12.731899 9.097778 31 C 4.534172 6.862468 6.616148 11.492463 7.770220 32 H 6.775217 7.952556 7.069767 8.922583 7.168503 33 H 5.731832 7.624304 7.225369 11.305263 8.091918 34 H 2.424963 4.174891 3.159768 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940668 37 H 4.829049 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408585 40 H 3.784229 4.035144 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270167 9.754734 6.898844 42 H 7.643389 10.059171 9.630045 13.925764 10.617330 43 H 6.521597 8.786903 8.671808 13.628011 9.876388 44 H 3.380711 5.140483 5.009552 9.886033 6.131317 45 H 2.556096 3.926743 3.539923 8.133371 4.485721 46 H 2.767021 4.796520 4.187921 8.574009 5.084247 47 H 2.690502 4.482196 4.395347 9.435558 5.581937 48 H 3.436352 5.706918 5.403329 10.241738 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036863 9.077972 9.032041 7.923387 6.713094 27 C 8.699041 9.606436 9.360527 8.138310 7.054113 28 C 10.082301 10.989704 10.719050 9.474682 8.415070 29 C 10.847264 11.854344 11.709783 10.519749 9.378714 30 C 10.332478 11.439679 11.458106 10.362623 9.132402 31 C 8.979024 10.110195 10.190366 9.147520 7.885499 32 H 7.943627 8.395258 8.128060 7.365102 6.854921 33 H 9.105231 10.071975 10.136107 9.237144 8.178840 34 H 5.104344 5.999791 5.847218 4.730699 3.536781 35 H 6.804391 8.074367 8.403292 7.546325 6.171302 36 H 2.932221 4.252799 5.275671 5.288829 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248785 9.041554 8.664540 7.390558 6.407680 42 H 11.924360 12.920349 12.746739 11.536011 10.416951 43 H 11.065014 12.224412 12.325615 11.275711 10.012780 44 H 7.095797 8.254536 8.567902 7.791600 6.555214 45 H 5.426043 6.526876 6.826054 6.107603 4.917593 46 H 6.441027 7.428548 7.307738 6.150727 4.920190 47 H 6.779450 7.936119 8.091525 7.126712 5.814423 48 H 7.832110 8.935127 8.935179 7.822338 6.540122 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629890 5.619048 6.440054 7.202225 7.211418 33 H 3.172092 3.703062 4.116896 4.106674 3.623233 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033282 9.220302 37 H 8.340926 9.144497 10.515088 11.166596 10.527328 38 H 10.056273 10.630390 12.016010 12.851369 12.390595 39 H 8.145715 8.175650 9.457371 10.594644 10.579495 40 H 5.894207 6.118593 7.456579 8.468935 8.314556 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744966 3.995996 4.936603 4.994402 4.058951 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324188 3.653530 4.732293 5.436893 5.220206 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192165 3.926550 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474609 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036653 4.986985 0.000000 35 H 2.835091 7.123749 4.777168 3.475618 0.000000 36 H 7.860573 8.756941 8.545821 5.217595 5.207686 37 H 9.150197 8.398902 9.278533 5.632669 6.818054 38 H 11.044900 9.150090 10.910370 7.023263 8.942720 39 H 9.441996 7.419354 9.515388 5.019768 8.084183 40 H 7.127353 6.491130 7.595177 2.753107 5.630437 41 H 3.369629 5.282289 4.264283 3.172368 4.523661 42 H 3.390745 7.983853 4.873775 6.933488 6.066398 43 H 2.136478 7.999722 4.121409 6.557029 4.578821 44 H 2.812319 5.156041 2.675533 3.644546 2.557506 45 H 4.109066 4.601949 3.786089 2.558158 3.022576 46 H 4.247109 7.425423 6.268199 2.647000 3.063004 47 H 4.426437 8.600799 6.839904 3.875613 2.512435 48 H 3.062675 7.887861 5.748538 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312344 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302771 4.960081 4.306718 0.000000 40 H 4.763965 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804972 10.087233 7.326279 5.427396 42 H 11.096039 12.249658 13.922749 11.569319 9.486840 43 H 9.734048 11.176880 13.144224 11.544619 9.236365 44 H 6.031446 7.107665 9.061863 8.306699 6.113749 45 H 4.832173 5.528375 7.345175 6.678926 4.606660 46 H 5.807449 6.876701 8.453537 6.377382 4.041532 47 H 5.372304 6.965117 8.864937 7.545344 5.158008 48 H 6.703054 8.112083 9.924217 8.087376 5.702732 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994782 4.537602 0.000000 45 H 4.566658 7.201652 6.089243 1.771889 0.000000 46 H 3.494569 6.391086 6.054792 4.766831 4.410027 47 H 4.896182 6.870493 5.981923 4.905973 4.824392 48 H 3.557189 5.128729 4.539437 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845238692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000028 0.000004 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2142 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3117 1483. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000027 0.000000627 0.000000262 2 9 0.000000367 0.000001034 0.000000626 3 9 -0.000000316 0.000000403 -0.000000102 4 8 -0.000000126 -0.000000068 -0.000000030 5 7 0.000000704 -0.000000156 0.000000466 6 7 0.000000583 -0.000000484 0.000000203 7 7 0.000001068 -0.000000447 0.000000484 8 7 -0.000000221 0.000000072 -0.000000143 9 7 -0.000000476 -0.000001969 -0.000001140 10 6 0.000000843 -0.000000714 0.000000278 11 6 0.000000713 -0.000000150 0.000000471 12 6 0.000000484 0.000000226 0.000000372 13 6 -0.000000002 0.000000286 0.000000130 14 6 -0.000000156 0.000000606 0.000000140 15 6 -0.000000590 0.000000808 -0.000000080 16 6 -0.000000088 0.000000417 0.000000091 17 6 -0.000000066 0.000000196 0.000000076 18 6 -0.000000099 -0.000000110 -0.000000139 19 6 -0.000000130 -0.000001809 -0.000000710 20 6 -0.000000197 -0.000000506 -0.000000351 21 6 -0.000000094 -0.000000675 -0.000000362 22 6 -0.000000339 -0.000000985 -0.000000457 23 6 -0.000000359 -0.000001252 -0.000000803 24 6 -0.000000403 -0.000001073 -0.000000916 25 6 -0.000000450 -0.000000656 -0.000000572 26 6 -0.000000005 0.000000553 0.000000143 27 6 -0.000000225 0.000000389 0.000000103 28 6 -0.000000204 0.000000572 0.000000128 29 6 -0.000000052 0.000000932 0.000000299 30 6 0.000000066 0.000001090 0.000000591 31 6 0.000000160 0.000000848 0.000000495 32 1 0.000000921 -0.000001041 0.000000208 33 1 0.000000851 0.000000230 0.000000637 34 1 -0.000000151 -0.000000086 -0.000000193 35 1 0.000000002 0.000000878 0.000000343 36 1 -0.000000037 0.000000180 0.000000071 37 1 0.000000086 -0.000000559 -0.000000151 38 1 -0.000000033 -0.000001225 -0.000000476 39 1 -0.000000542 -0.000001268 -0.000000903 40 1 -0.000000455 -0.000000580 -0.000000530 41 1 -0.000000290 0.000000116 -0.000000152 42 1 -0.000000084 0.000001081 0.000000356 43 1 0.000000221 0.000001368 0.000000690 44 1 0.000000604 0.000000431 0.000000599 45 1 0.000000477 0.000000034 0.000000304 46 1 -0.000000702 0.000000522 -0.000000260 47 1 -0.000000690 0.000000974 -0.000000081 48 1 -0.000000596 0.000000940 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001969 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000045 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= 1.46D-11 DEPred=-1.11D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00193 0.00250 0.00308 0.00398 0.00504 Eigenvalues --- 0.00796 0.00941 0.01220 0.01438 0.01629 Eigenvalues --- 0.01798 0.01923 0.02041 0.02068 0.02080 Eigenvalues --- 0.02129 0.02140 0.02162 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02251 0.02253 0.02270 0.02299 0.02403 Eigenvalues --- 0.02483 0.02488 0.03098 0.04636 0.04640 Eigenvalues --- 0.04873 0.05107 0.05469 0.05543 0.05580 Eigenvalues --- 0.05770 0.06021 0.06491 0.06694 0.07167 Eigenvalues --- 0.07417 0.08536 0.08590 0.09876 0.12628 Eigenvalues --- 0.15104 0.15523 0.15808 0.15888 0.15954 Eigenvalues --- 0.15995 0.16000 0.16002 0.16004 0.16018 Eigenvalues --- 0.16019 0.16122 0.16204 0.16927 0.18479 Eigenvalues --- 0.18949 0.19288 0.20816 0.21996 0.22079 Eigenvalues --- 0.22214 0.22914 0.22996 0.23356 0.23785 Eigenvalues --- 0.23974 0.24522 0.24786 0.24832 0.24976 Eigenvalues --- 0.25072 0.25132 0.25821 0.26222 0.26532 Eigenvalues --- 0.27365 0.29213 0.29470 0.29514 0.31106 Eigenvalues --- 0.32446 0.33495 0.34428 0.34482 0.34520 Eigenvalues --- 0.34579 0.34686 0.34816 0.35288 0.35355 Eigenvalues --- 0.35416 0.35438 0.35477 0.35490 0.35607 Eigenvalues --- 0.35693 0.35965 0.36102 0.36394 0.37052 Eigenvalues --- 0.39648 0.40508 0.41116 0.41919 0.42343 Eigenvalues --- 0.42881 0.44150 0.45364 0.45675 0.46489 Eigenvalues --- 0.46727 0.46827 0.47505 0.47534 0.47802 Eigenvalues --- 0.47981 0.48363 0.49119 0.50952 0.51398 Eigenvalues --- 0.52289 0.53770 0.54141 0.56101 0.59245 Eigenvalues --- 0.64030 0.67566 1.26194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.81706687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93162054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.693172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979012 6.698547 2 9 0 -1.994853 10.816563 2.790160 3 9 0 2.389842 9.347500 -0.042775 4 8 0 1.083859 8.428612 4.478997 5 7 0 1.111226 11.213433 5.091372 6 7 0 2.123736 10.940277 5.942257 7 7 0 2.684241 12.647482 4.567199 8 7 0 -0.489078 7.380172 6.492155 9 7 0 3.766022 4.200583 11.973165 10 6 0 3.039610 11.825010 5.587943 11 6 0 1.462998 12.228891 4.281309 12 6 0 -0.109880 10.438931 5.113589 13 6 0 -0.053388 9.196325 4.181821 14 6 0 -1.352375 8.343999 4.379158 15 6 0 -1.368984 7.118760 3.455549 16 6 0 -1.474970 7.895329 5.809774 17 6 0 -2.183590 7.277624 8.053905 18 6 0 -0.863878 7.030635 7.772016 19 6 0 2.981161 4.682670 11.262832 20 6 0 0.123824 6.434243 8.682002 21 6 0 -0.110449 6.363653 10.063705 22 6 0 0.820112 5.787936 10.913040 23 6 0 2.016452 5.274528 10.390345 24 6 0 2.266096 5.346463 9.012750 25 6 0 1.325743 5.921581 8.172215 26 6 0 0.070941 9.646302 2.730032 27 6 0 1.187486 9.285895 1.973620 28 6 0 1.301704 9.710959 0.658681 29 6 0 0.337319 10.494425 0.043738 30 6 0 -0.781233 10.861121 0.785596 31 6 0 -0.893299 10.436211 2.099747 32 1 0 3.996165 11.881735 6.090285 33 1 0 0.807187 12.628750 3.520579 34 1 0 0.900366 7.982369 5.329520 35 1 0 -2.211016 8.978558 4.143424 36 1 0 -2.733789 7.069898 8.960447 37 1 0 -1.020560 6.777180 10.485568 38 1 0 0.630968 5.740778 11.980024 39 1 0 3.191172 4.949509 8.608515 40 1 0 1.514340 5.970482 7.105674 41 1 0 1.960578 8.673579 2.420551 42 1 0 0.460197 10.807761 -0.986861 43 1 0 -1.568155 11.472147 0.357350 44 1 0 -0.941381 11.088197 4.835020 45 1 0 -0.252765 10.114991 6.145848 46 1 0 -0.488811 6.497086 3.635192 47 1 0 -2.263943 6.518209 3.637252 48 1 0 -1.370877 7.426659 2.407124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926378 0.000000 3 F 8.717632 5.423027 0.000000 4 O 4.639534 4.246522 4.795453 0.000000 5 N 5.446431 3.885976 5.610350 2.851488 0.000000 6 N 5.936384 5.187851 6.199062 3.087221 1.350480 7 N 7.632564 5.329546 5.677008 4.513078 2.192174 8 N 2.556075 5.270760 7.407015 2.761551 4.383727 9 N 9.349361 12.699860 13.144103 9.012923 10.177774 10 C 7.217037 5.847253 6.185891 4.073112 2.083091 11 C 6.596626 4.021806 5.278178 3.824258 1.345771 12 C 4.088698 3.015634 5.833346 2.422623 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879174 2.439746 3.848406 15 C 3.715603 3.808964 5.597707 2.963038 5.059023 16 C 1.737351 4.233433 7.162256 2.933081 4.267825 17 C 1.714705 6.345607 9.526642 4.978049 5.926468 18 C 2.543279 6.358557 8.776419 4.073328 5.346279 19 C 8.189046 11.583243 12.244470 7.978236 9.177932 20 C 3.982950 7.642469 9.473312 4.750203 6.058734 21 C 4.699423 8.734062 10.830316 6.072841 7.052444 22 C 6.073968 9.959533 11.626024 6.959859 7.963202 23 C 6.764816 10.225826 11.206182 6.764762 8.010564 24 C 6.297197 9.316560 9.900815 5.608230 7.150683 25 C 4.981854 7.997107 8.964111 4.470299 6.127096 26 C 5.267686 2.375001 3.626988 2.359587 3.018944 27 C 6.424918 3.624495 2.348469 2.650016 3.666278 28 C 7.595265 4.078340 1.344689 4.035677 4.684278 29 C 7.843591 3.617407 2.352822 4.949386 5.156986 30 C 6.931108 2.343744 3.610120 4.799675 4.716485 31 C 5.610750 1.354533 4.068748 3.687877 3.684022 32 H 8.004062 6.922262 6.827668 4.796022 3.125272 33 H 6.778803 3.415986 5.095969 4.316975 2.136106 34 H 4.101051 4.781558 5.739658 0.977851 3.246684 35 H 2.845503 2.292665 6.231234 3.357268 4.114677 36 H 2.448741 7.256443 10.606464 6.041849 6.850020 37 H 4.423622 8.745579 11.361487 6.575310 7.302206 38 H 6.770359 10.821836 12.674770 7.980913 8.811024 39 H 7.122472 9.755533 9.738033 5.796365 7.478851 40 H 4.926284 7.377167 7.954312 3.623141 5.631026 41 H 6.561190 4.513804 2.589674 2.250743 3.782267 42 H 8.877062 4.504802 2.597535 5.993739 6.126444 43 H 7.373272 2.555470 4.509985 5.769251 5.445822 44 H 4.151690 2.316256 6.157919 3.361806 2.072341 45 H 3.496630 3.845480 6.772849 2.721917 2.044253 46 H 4.208787 4.651895 5.471650 2.629846 5.188884 47 H 3.463749 4.389285 6.573067 3.945371 5.962497 48 H 4.611291 3.468070 4.882073 3.364861 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450115 6.443599 0.000000 9 N 9.191976 11.285774 7.632636 0.000000 10 C 1.321785 1.358185 5.746809 9.971490 0.000000 11 C 2.203600 1.322266 5.675255 11.354396 2.087132 12 C 2.434559 3.603242 3.376424 10.049546 3.473545 13 C 3.298541 4.421948 2.970838 10.012511 4.295789 14 C 4.611646 5.903354 2.477701 10.051608 5.733072 15 C 5.743414 6.944867 3.172310 10.365029 6.792024 16 C 4.715924 6.436303 1.304995 8.894185 5.989410 17 C 6.035490 8.042903 2.306719 7.760584 7.351293 18 C 5.249682 7.376244 1.378657 6.862566 6.556937 19 C 8.258410 10.409509 6.486788 1.163181 9.122543 20 C 5.640053 7.879828 2.462897 5.393199 6.865521 21 C 6.551595 8.803885 3.732645 4.832384 7.731865 22 C 7.277000 9.528801 4.877849 3.510262 8.350394 23 C 7.204006 9.418886 5.089921 2.592233 8.186496 24 C 6.382706 8.558192 4.252100 3.510965 7.368798 25 C 5.549487 7.751090 2.871178 4.833634 6.668303 26 C 4.025758 4.383105 4.427476 11.346585 4.661268 27 C 4.400411 4.501910 5.182644 11.510870 4.789655 28 C 5.486633 5.080462 6.532143 12.823988 5.638010 29 C 6.179207 5.532215 7.208577 13.916884 6.309599 30 C 5.919144 5.431494 6.690828 13.791374 6.212122 31 C 4.911361 4.876150 5.366192 12.572856 5.437283 32 H 2.101011 2.151116 6.367336 9.677879 1.081925 33 H 3.232455 2.149209 6.169127 12.297760 3.147015 34 H 3.259034 5.052388 1.909166 8.164062 4.405568 35 H 5.086670 6.132221 3.322114 10.948007 6.144753 36 H 6.905422 8.931132 3.350740 7.717317 8.204694 37 H 6.918066 9.122121 4.073502 5.635882 8.121101 38 H 8.106650 10.337721 5.835994 3.492965 9.147575 39 H 6.643617 8.709076 4.891967 3.494597 7.511280 40 H 5.140405 7.238429 2.525335 5.647573 6.237423 41 H 4.191295 4.574243 4.924599 10.701390 4.596542 42 H 7.127244 6.259276 8.281617 14.917961 7.135560 43 H 6.715961 6.098124 7.452818 14.705653 6.979621 44 H 3.262329 3.955785 4.086578 10.979616 4.118018 45 H 2.523946 4.187082 2.766768 9.224342 3.751687 46 H 5.647114 6.983142 2.990331 9.638429 6.682048 47 H 6.642248 7.932044 3.470389 10.546057 7.752097 48 H 6.087281 6.954631 4.179379 11.327155 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392018 1.554173 0.000000 14 C 4.798779 2.543997 1.566131 0.000000 15 C 5.900461 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969521 2.522641 1.504327 2.481264 17 C 7.214232 4.789530 4.817906 3.915590 4.672655 18 C 6.679915 4.387736 4.270435 3.670837 4.346814 19 C 10.391917 8.972304 8.928733 8.920192 9.263474 20 C 7.398475 5.368958 5.283194 4.933640 5.478399 21 C 8.385277 6.411828 6.528694 6.146399 6.769182 22 C 9.267096 7.492013 7.595356 7.344710 7.885265 23 C 9.273068 7.683521 7.629580 7.543541 7.934340 24 C 8.390430 6.839732 6.598433 6.599146 6.872941 25 C 7.412162 5.641157 5.343144 5.237146 5.562529 26 C 3.318742 2.518393 1.525001 2.537999 2.998038 27 C 3.750008 3.587764 2.534549 3.622799 3.664440 28 C 4.414684 4.729559 3.809677 4.770185 4.655593 29 C 4.715138 5.089838 4.354474 5.125940 5.093823 30 C 4.373486 4.400055 3.851707 4.424454 4.634584 31 C 3.677642 3.114001 2.564722 3.127909 3.615239 32 H 3.132068 4.460406 5.220397 6.637048 7.642813 33 H 1.081057 2.859021 3.599913 4.874418 5.924520 34 H 4.410018 2.664943 1.923682 2.471600 3.067171 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131578 5.747486 5.877202 4.951752 5.671771 37 H 8.624502 6.564747 6.820917 6.312944 7.046931 38 H 10.102381 8.352810 8.556934 8.275481 8.863708 39 H 8.642957 7.296931 6.939614 7.074874 7.214827 40 H 6.866393 5.154951 4.627391 4.613624 4.791191 41 H 4.043545 3.828279 2.726059 3.862696 3.817678 42 H 5.547867 6.138120 5.438361 6.176544 6.057197 43 H 5.015775 5.080936 4.701112 5.099687 5.347007 44 H 2.718238 1.091119 2.189607 2.812000 4.224005 45 H 3.299837 1.091289 2.177407 2.732535 4.178643 46 H 6.089386 4.226984 2.788241 2.170327 1.092454 47 H 6.849583 4.710798 3.515027 2.171380 1.092991 48 H 5.882588 4.241326 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740420 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230019 0.000000 21 C 4.722697 3.028622 2.502870 3.717749 1.403200 22 C 5.979283 4.406365 3.774407 2.452365 2.424883 23 C 6.327736 5.206890 4.270346 1.429053 2.800966 24 C 5.545389 4.944540 3.764650 2.452510 2.425280 25 C 4.161826 3.764076 2.486885 3.718497 1.402609 26 C 3.865303 6.247974 5.756493 10.291535 6.763585 27 C 4.872209 7.236517 6.551007 10.521235 7.366524 28 C 6.127006 8.529815 7.904014 11.855475 8.746311 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224134 7.968031 12.731902 9.097780 31 C 4.534173 6.862472 6.616151 11.492466 7.770223 32 H 6.775207 7.952548 7.069753 8.922556 7.168486 33 H 5.731835 7.624326 7.225377 11.305256 8.091921 34 H 2.424962 4.174893 3.159770 7.100838 3.773440 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491804 1.080595 2.215959 6.607608 2.940671 37 H 4.829056 2.741544 2.729862 4.583108 2.163347 38 H 6.866516 5.069324 4.648185 2.675324 3.408084 39 H 6.187381 5.883518 4.634031 2.675949 3.408586 40 H 3.784225 4.035152 2.687723 4.592601 2.152538 41 H 4.888302 7.131445 6.270167 9.754735 6.898845 42 H 7.643389 10.059172 9.630046 13.925766 10.617331 43 H 6.521598 8.786908 8.671811 13.628015 9.876391 44 H 3.380720 5.140503 5.009567 9.886043 6.131331 45 H 2.556097 3.926757 3.539934 8.133382 4.485733 46 H 2.767020 4.796514 4.187919 8.574012 5.084246 47 H 2.690500 4.482186 4.395342 9.435559 5.581934 48 H 3.436352 5.706913 5.403328 10.241741 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402864 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036881 9.077988 9.032044 7.923375 6.713079 27 C 8.699057 9.606451 9.360528 8.138296 7.054098 28 C 10.082317 10.989719 10.719052 9.474669 8.415055 29 C 10.847281 11.854359 11.709785 10.519736 9.378700 30 C 10.332496 11.439695 11.458109 10.362612 9.132389 31 C 8.979043 10.110211 10.190369 9.147509 7.885486 32 H 7.943650 8.395276 8.128035 7.365033 6.854854 33 H 9.105273 10.072009 10.136103 9.237102 8.178797 34 H 5.104361 5.999806 5.847221 4.730687 3.536765 35 H 6.804398 8.074373 8.403293 7.546322 6.171298 36 H 2.932213 4.252794 5.275675 5.288838 4.291822 37 H 1.085023 2.132935 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248801 9.041568 8.664541 7.390543 6.407663 42 H 11.924376 12.920364 12.746741 11.535998 10.416938 43 H 11.065032 12.224429 12.325618 11.275700 10.012768 44 H 7.095837 8.254571 8.567914 7.791587 6.555199 45 H 5.426085 6.526912 6.826066 6.107589 4.917574 46 H 6.441020 7.428542 7.307740 6.150737 4.920201 47 H 6.779433 7.936106 8.091525 7.126725 5.814438 48 H 7.832106 8.935124 8.935182 7.822344 6.540129 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629906 5.619073 6.440086 7.202257 7.211443 33 H 3.172068 3.703024 4.116857 4.106646 3.623220 34 H 3.195929 3.611603 4.996583 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302222 8.312808 9.601028 10.033283 9.220305 37 H 8.340958 9.144526 10.515117 11.166626 10.527359 38 H 10.056297 10.630413 12.016033 12.851393 12.390619 39 H 8.145691 8.175624 9.457345 10.594620 10.579472 40 H 5.894175 6.118559 7.456548 8.468906 8.314529 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994399 4.058947 45 H 3.462984 4.491014 5.717397 6.142305 5.437674 46 H 3.324185 3.653526 4.732288 5.436888 5.220203 47 H 4.007456 4.726534 5.637321 5.957365 5.402893 48 H 2.666444 3.192163 3.926547 4.232577 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474627 0.000000 33 H 3.117314 4.163052 0.000000 34 H 4.435089 5.036644 4.986964 0.000000 35 H 2.835092 7.123748 4.777173 3.475617 0.000000 36 H 7.860577 8.756933 8.545847 5.217597 5.207685 37 H 9.150229 8.398960 9.278609 5.632696 6.818067 38 H 11.044925 9.150133 10.910427 7.023283 8.942729 39 H 9.441974 7.419248 9.515315 5.019745 8.084176 40 H 7.127325 6.491023 7.595097 2.753066 5.630428 41 H 3.369629 5.282312 4.264241 3.172368 4.523660 42 H 3.390745 7.983888 4.873748 6.933488 6.066398 43 H 2.136478 7.999747 4.121407 6.557028 4.578822 44 H 2.812316 5.156040 2.675546 3.644548 2.557510 45 H 4.109064 4.601943 3.786096 2.558160 3.022570 46 H 4.247106 7.425425 6.268178 2.647003 3.063004 47 H 4.426435 8.600798 6.839895 3.875615 2.512435 48 H 3.062672 7.887871 5.748521 3.742693 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312321 0.000000 38 H 4.712324 2.456640 0.000000 39 H 6.302783 4.960081 4.306718 0.000000 40 H 4.763979 4.301182 4.959073 2.472384 0.000000 41 H 8.208478 8.804999 10.087255 7.326251 5.427360 42 H 11.096040 12.249687 13.922772 11.569295 9.486812 43 H 9.734052 11.176912 13.144249 11.544597 9.236339 44 H 6.031467 7.107729 9.061912 8.306668 6.113709 45 H 4.832187 5.528440 7.345225 6.678895 4.606613 46 H 5.807441 6.876689 8.453527 6.377398 4.041555 47 H 5.372291 6.965091 8.864917 7.545367 5.158040 48 H 6.703048 8.112077 9.924212 8.087386 5.702744 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994778 4.537598 0.000000 45 H 4.566662 7.201652 6.089239 1.771889 0.000000 46 H 3.494565 6.391081 6.054789 4.766834 4.410028 47 H 4.896178 6.870490 5.981921 4.905977 4.824389 48 H 3.557187 5.128725 4.539434 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844611908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000033 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2781 384. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000098 0.000000595 0.000000304 2 9 0.000000247 0.000001058 0.000000641 3 9 -0.000000397 0.000000443 -0.000000061 4 8 -0.000000048 0.000000003 -0.000000383 5 7 0.000000532 -0.000000053 0.000000219 6 7 0.000000885 -0.000000629 0.000000411 7 7 0.000000785 -0.000000510 0.000000370 8 7 -0.000000238 0.000000024 -0.000000115 9 7 -0.000000456 -0.000001978 -0.000001127 10 6 0.000000788 -0.000000733 0.000000262 11 6 0.000000976 0.000000059 0.000000634 12 6 0.000000460 -0.000000009 0.000000318 13 6 0.000000116 0.000000515 0.000000188 14 6 -0.000000159 0.000000509 0.000000139 15 6 -0.000000538 0.000000767 -0.000000015 16 6 -0.000000041 0.000000377 0.000000036 17 6 -0.000000024 0.000000269 -0.000000070 18 6 -0.000000187 -0.000000143 0.000000041 19 6 -0.000000434 -0.000001633 -0.000000984 20 6 -0.000000199 -0.000000476 -0.000000321 21 6 -0.000000056 -0.000000668 -0.000000415 22 6 0.000000089 -0.000001134 -0.000000606 23 6 -0.000000415 -0.000001234 -0.000000693 24 6 -0.000000526 -0.000001098 -0.000000667 25 6 -0.000000339 -0.000000767 -0.000000473 26 6 0.000000030 0.000000496 0.000000339 27 6 -0.000000032 0.000000345 -0.000000073 28 6 -0.000000279 0.000000600 0.000000127 29 6 -0.000000016 0.000000924 0.000000366 30 6 0.000000204 0.000001065 0.000000417 31 6 0.000000020 0.000000993 0.000000390 32 1 0.000000917 -0.000001037 0.000000179 33 1 0.000000847 0.000000198 0.000000684 34 1 -0.000000209 -0.000000222 0.000000101 35 1 -0.000000053 0.000000928 0.000000331 36 1 0.000000050 0.000000168 0.000000069 37 1 0.000000067 -0.000000474 -0.000000148 38 1 -0.000000018 -0.000001175 -0.000000523 39 1 -0.000000611 -0.000001283 -0.000000890 40 1 -0.000000501 -0.000000598 -0.000000598 41 1 -0.000000273 0.000000104 -0.000000126 42 1 -0.000000089 0.000001056 0.000000422 43 1 0.000000216 0.000001351 0.000000724 44 1 0.000000566 0.000000457 0.000000509 45 1 0.000000465 0.000000056 0.000000416 46 1 -0.000000706 0.000000537 -0.000000264 47 1 -0.000000721 0.000000967 -0.000000072 48 1 -0.000000597 0.000000991 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001978 RMS 0.000000589 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 0.000000056 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 98 DE= -1.86D-11 DEPred=-1.69D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00193 0.00265 0.00303 0.00395 0.00469 Eigenvalues --- 0.00801 0.00947 0.01243 0.01431 0.01631 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02080 Eigenvalues --- 0.02128 0.02141 0.02161 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02252 0.02255 0.02270 0.02299 0.02405 Eigenvalues --- 0.02483 0.02489 0.03106 0.04637 0.04639 Eigenvalues --- 0.04912 0.05108 0.05463 0.05543 0.05584 Eigenvalues --- 0.05735 0.06039 0.06510 0.06693 0.07167 Eigenvalues --- 0.07416 0.08539 0.08582 0.09886 0.12625 Eigenvalues --- 0.15115 0.15523 0.15822 0.15884 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16005 0.16017 Eigenvalues --- 0.16018 0.16120 0.16196 0.16918 0.18526 Eigenvalues --- 0.18961 0.19284 0.20865 0.22000 0.22121 Eigenvalues --- 0.22268 0.22918 0.23006 0.23351 0.23786 Eigenvalues --- 0.23977 0.24561 0.24793 0.24830 0.24975 Eigenvalues --- 0.25072 0.25131 0.25818 0.26228 0.26557 Eigenvalues --- 0.27376 0.29221 0.29463 0.29514 0.31103 Eigenvalues --- 0.32463 0.33480 0.34439 0.34486 0.34524 Eigenvalues --- 0.34599 0.34687 0.34817 0.35294 0.35358 Eigenvalues --- 0.35416 0.35440 0.35477 0.35493 0.35611 Eigenvalues --- 0.35698 0.35966 0.36108 0.36402 0.37044 Eigenvalues --- 0.39657 0.40520 0.41078 0.41908 0.42349 Eigenvalues --- 0.42880 0.44258 0.45357 0.45784 0.46513 Eigenvalues --- 0.46734 0.46830 0.47489 0.47536 0.47819 Eigenvalues --- 0.47983 0.48370 0.49151 0.50967 0.51455 Eigenvalues --- 0.52350 0.53799 0.54145 0.56077 0.59231 Eigenvalues --- 0.63994 0.67618 1.26220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-5.02776415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92524182D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 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D103 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000033 0.000004 NO Predicted change in Energy=-2.034571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979011 6.698544 2 9 0 -1.994853 10.816555 2.790160 3 9 0 2.389857 9.347518 -0.042766 4 8 0 1.083863 8.428607 4.478997 5 7 0 1.111217 11.213436 5.091373 6 7 0 2.123742 10.940274 5.942238 7 7 0 2.684206 12.647514 4.567206 8 7 0 -0.489078 7.380161 6.492151 9 7 0 3.766014 4.200573 11.973165 10 6 0 3.039600 11.825024 5.587927 11 6 0 1.462963 12.228915 4.281326 12 6 0 -0.109882 10.438921 5.113594 13 6 0 -0.053385 9.196319 4.181821 14 6 0 -1.352371 8.343990 4.379153 15 6 0 -1.368973 7.118751 3.455543 16 6 0 -1.474968 7.895319 5.809769 17 6 0 -2.183588 7.277627 8.053904 18 6 0 -0.863877 7.030632 7.772014 19 6 0 2.981154 4.682662 11.262831 20 6 0 0.123824 6.434240 8.682000 21 6 0 -0.110425 6.363704 10.063710 22 6 0 0.820135 5.787986 10.913046 23 6 0 2.016448 5.274522 10.390344 24 6 0 2.266068 5.346404 9.012742 25 6 0 1.325717 5.921525 8.172206 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187495 9.285902 1.973625 28 6 0 1.301716 9.710971 0.658687 29 6 0 0.337329 10.494434 0.043745 30 6 0 -0.781227 10.861123 0.785600 31 6 0 -0.893295 10.436209 2.099749 32 1 0 3.996163 11.881751 6.090255 33 1 0 0.807136 12.628781 3.520615 34 1 0 0.900370 7.982361 5.329519 35 1 0 -2.211013 8.978546 4.143417 36 1 0 -2.733785 7.069903 8.960447 37 1 0 -1.020514 6.777277 10.485576 38 1 0 0.631011 5.740869 11.980035 39 1 0 3.191124 4.949407 8.608503 40 1 0 1.514294 5.970386 7.105660 41 1 0 1.960589 8.673587 2.420556 42 1 0 0.460210 10.807774 -0.986853 43 1 0 -1.568149 11.472148 0.357353 44 1 0 -0.941389 11.088181 4.835029 45 1 0 -0.252762 10.114978 6.145853 46 1 0 -0.488799 6.497079 3.635189 47 1 0 -2.263932 6.518198 3.637242 48 1 0 -1.370862 7.426652 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926371 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795452 0.000000 5 N 5.446423 3.885970 5.610344 2.851496 0.000000 6 N 5.936389 5.187844 6.199029 3.087215 1.350480 7 N 7.632554 5.329531 5.677011 4.513099 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383733 9 N 9.349359 12.699858 13.144104 9.012922 10.177782 10 C 7.217038 5.847241 6.185864 4.073118 2.083091 11 C 6.596610 4.021794 5.278196 3.824282 1.345771 12 C 4.088686 3.015637 5.833345 2.422624 1.446184 13 C 4.036795 2.886379 4.882565 1.403933 2.500468 14 C 2.848637 3.008531 5.879176 2.439746 3.848407 15 C 3.715611 3.808965 5.597712 2.963036 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267827 17 C 1.714705 6.345600 9.526643 4.978047 5.926460 18 C 2.543279 6.358552 8.776420 4.073326 5.346277 19 C 8.189045 11.583240 12.244470 7.978235 9.177939 20 C 3.982950 7.642464 9.473313 4.750201 6.058734 21 C 4.699425 8.734041 10.830301 6.072822 7.052407 22 C 6.073968 9.959515 11.626010 6.959843 7.963172 23 C 6.764814 10.225823 11.206182 6.764761 8.010570 24 C 6.297194 9.316572 9.900832 5.608246 7.150725 25 C 4.981851 7.997120 8.964129 4.470319 6.127142 26 C 5.267683 2.375001 3.626988 2.359587 3.018939 27 C 6.424918 3.624495 2.348469 2.650015 3.666273 28 C 7.595265 4.078340 1.344689 4.035676 4.684271 29 C 7.843590 3.617407 2.352822 4.949385 5.156977 30 C 6.931104 2.343744 3.610120 4.799675 4.716477 31 C 5.610745 1.354533 4.068748 3.687877 3.684015 32 H 8.004069 6.922249 6.827628 4.796024 3.125272 33 H 6.778777 3.415972 5.096016 4.317006 2.136106 34 H 4.101051 4.781560 5.739658 0.977851 3.246693 35 H 2.845502 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256436 10.606465 6.041846 6.850010 37 H 4.423625 8.745543 11.361459 6.575278 7.302137 38 H 6.770361 10.821809 12.674747 7.980889 8.810973 39 H 7.122468 9.755557 9.738063 5.796395 7.478922 40 H 4.926278 7.377195 7.954347 3.623186 5.631110 41 H 6.561191 4.513805 2.589674 2.250742 3.782265 42 H 8.877061 4.504802 2.597535 5.993738 6.126435 43 H 7.373268 2.555470 4.509984 5.769250 5.445813 44 H 4.151669 2.316259 6.157922 3.361806 2.072340 45 H 3.496623 3.845486 6.772846 2.721916 2.044254 46 H 4.208794 4.651897 5.471657 2.629843 5.188887 47 H 3.463760 4.389286 6.573072 3.945369 5.962498 48 H 4.611297 3.468073 4.882077 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443613 0.000000 9 N 9.191991 11.285803 7.632634 0.000000 10 C 1.321785 1.358185 5.746825 9.971519 0.000000 11 C 2.203600 1.322266 5.675264 11.354413 2.087132 12 C 2.434560 3.603242 3.376421 10.049541 3.473545 13 C 3.298534 4.421954 2.970838 10.012508 4.295787 14 C 4.611647 5.903358 2.477700 10.051606 5.733075 15 C 5.743409 6.944874 3.172308 10.365025 6.792024 16 C 4.715932 6.436308 1.304995 8.894183 5.989418 17 C 6.035496 8.042896 2.306719 7.760582 7.351297 18 C 5.249691 7.376250 1.378657 6.862565 6.556948 19 C 8.258424 10.409536 6.486787 1.163181 9.122570 20 C 5.640063 7.879839 2.462896 5.393197 6.865537 21 C 6.551567 8.803851 3.732640 4.832384 7.731837 22 C 7.276977 9.528776 4.877845 3.510261 8.350374 23 C 7.204020 9.418909 5.089920 2.592233 8.186521 24 C 6.382760 8.558261 4.252102 3.510965 7.368869 25 C 5.549545 7.751158 2.871182 4.833634 6.668373 26 C 4.025740 4.383104 4.427475 11.346583 4.661254 27 C 4.400385 4.501915 5.182645 11.510870 4.789636 28 C 5.486604 5.080461 6.532144 12.823987 5.637985 29 C 6.179180 5.532204 7.208577 13.916883 6.309572 30 C 5.919124 5.431479 6.690827 13.791372 6.212099 31 C 4.911346 4.876139 5.366191 12.572854 5.437266 32 H 2.101011 2.151116 6.367355 9.677917 1.081925 33 H 3.232455 2.149209 6.169133 12.297774 3.147015 34 H 3.259036 5.052410 1.909167 8.164060 4.405581 35 H 5.086672 6.132218 3.322114 10.948006 6.144753 36 H 6.905427 8.931122 3.350740 7.717312 8.204696 37 H 6.918006 9.122046 4.073492 5.635883 8.121037 38 H 8.106605 10.337669 5.835988 3.492965 9.147529 39 H 6.643700 8.709184 4.891973 3.494596 7.511388 40 H 5.140502 7.238541 2.525344 5.647574 6.237536 41 H 4.191268 4.574257 4.924601 10.701390 4.596527 42 H 7.127215 6.259263 8.281617 14.917960 7.135530 43 H 6.715943 6.098104 7.452817 14.705651 6.979597 44 H 3.262333 3.955779 4.086569 10.979607 4.118018 45 H 2.523954 4.187081 2.766765 9.224332 3.751691 46 H 5.647108 6.983156 2.990328 9.638424 6.682050 47 H 6.642247 7.932050 3.470388 10.546054 7.752099 48 H 6.087270 6.954636 4.179377 11.327150 6.993954 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900471 3.918925 2.564087 1.534452 0.000000 16 C 5.454139 2.969517 2.522640 1.504326 2.481264 17 C 7.214218 4.789516 4.817901 3.915590 4.672661 18 C 6.679913 4.387726 4.270431 3.670836 4.346816 19 C 10.391932 8.972299 8.928731 8.920190 9.263470 20 C 7.398479 5.368949 5.283190 4.933639 5.478399 21 C 8.385238 6.411789 6.528673 6.146393 6.769188 22 C 9.267065 7.491981 7.595338 7.344705 7.885269 23 C 9.273080 7.683514 7.629577 7.543539 7.934338 24 C 8.390484 6.839753 6.598447 6.599148 6.872932 25 C 7.412217 5.641181 5.343161 5.237150 5.562519 26 C 3.318751 2.518393 1.525001 2.537999 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729558 3.809677 4.770186 4.655597 29 C 4.715143 5.089838 4.354474 5.125940 5.093827 30 C 4.373482 4.400056 3.851707 4.424454 4.634587 31 C 3.677639 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220393 6.637050 7.642810 33 H 1.081057 2.859019 3.599929 4.874422 5.924535 34 H 4.410039 2.664943 1.923682 2.471600 3.067168 35 H 4.907343 2.736547 2.168930 1.093389 2.154307 36 H 8.131560 5.747471 5.877198 4.951753 5.671778 37 H 8.624426 6.564684 6.820881 6.312932 7.046942 38 H 10.102327 8.352762 8.556908 8.275473 8.863716 39 H 8.643045 7.296972 6.939640 7.074880 7.214813 40 H 6.866490 5.155006 4.627429 4.613632 4.791172 41 H 4.043569 3.828277 2.726058 3.862698 3.817681 42 H 5.547871 6.138120 5.438361 6.176545 6.057201 43 H 5.015765 5.080937 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089402 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028626 2.502869 3.717749 1.403200 22 C 5.979279 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206887 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486884 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291533 6.763582 27 C 4.872210 7.236516 6.551006 10.521234 7.366523 28 C 6.127007 8.529815 7.904013 11.855474 8.746310 29 C 6.579275 8.992526 8.553769 12.908695 9.547263 30 C 5.875334 8.224130 7.968029 12.731900 9.097778 31 C 4.534172 6.862468 6.616148 11.492464 7.770220 32 H 6.775218 7.952559 7.069771 8.922593 7.168509 33 H 5.731832 7.624303 7.225369 11.305268 8.091919 34 H 2.424963 4.174892 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829049 2.741554 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408586 40 H 3.784229 4.035143 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270168 9.754735 6.898845 42 H 7.643389 10.059170 9.630045 13.925765 10.617330 43 H 6.521597 8.786903 8.671808 13.628012 9.876388 44 H 3.380710 5.140481 5.009551 9.886034 6.131316 45 H 2.556096 3.926743 3.539923 8.133372 4.485721 46 H 2.767020 4.796520 4.187920 8.574008 5.084246 47 H 2.690502 4.482197 4.395347 9.435557 5.581936 48 H 3.436352 5.706918 5.403329 10.241737 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077971 9.032042 7.923389 6.713096 27 C 8.699040 9.606435 9.360528 8.138312 7.054115 28 C 10.082301 10.989704 10.719051 9.474684 8.415072 29 C 10.847263 11.854344 11.709784 10.519751 9.378715 30 C 10.332477 11.439679 11.458107 10.362625 9.132404 31 C 8.979023 10.110194 10.190367 9.147522 7.885501 32 H 7.943629 8.395262 8.128069 7.365114 6.854932 33 H 9.105229 10.071975 10.136110 9.237151 8.178846 34 H 5.104343 5.999791 5.847219 4.730701 3.536783 35 H 6.804391 8.074367 8.403292 7.546326 6.171303 36 H 2.932221 4.252799 5.275671 5.288828 4.291812 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248785 9.041554 8.664541 7.390560 6.407682 42 H 11.924359 12.920349 12.746740 11.536013 10.416953 43 H 11.065013 12.224411 12.325615 11.275713 10.012782 44 H 7.095794 8.254534 8.567902 7.791602 6.555216 45 H 5.426041 6.526875 6.826055 6.107606 4.917596 46 H 6.441027 7.428547 7.307737 6.150725 4.920188 47 H 6.779450 7.936120 8.091524 7.126710 5.814421 48 H 7.832110 8.935126 8.935178 7.822336 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629888 5.619046 6.440051 7.202221 7.211414 33 H 3.172093 3.703066 4.116899 4.106675 3.623233 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302218 8.312807 9.601027 10.033282 9.220302 37 H 8.340924 9.144495 10.515086 11.166594 10.527326 38 H 10.056272 10.630389 12.016009 12.851368 12.390594 39 H 8.145718 8.175654 9.457374 10.594647 10.579498 40 H 5.894210 6.118596 7.456582 8.468938 8.314559 41 H 2.147720 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744966 3.995997 4.936604 4.994403 4.058951 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324188 3.653531 4.732294 5.436894 5.220207 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192165 3.926550 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474606 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036655 4.986988 0.000000 35 H 2.835091 7.123749 4.777167 3.475618 0.000000 36 H 7.860572 8.756944 8.545819 5.217595 5.207686 37 H 9.150194 8.398901 9.278528 5.632667 6.818053 38 H 11.044898 9.150092 10.910369 7.023262 8.942720 39 H 9.441999 7.419369 9.515397 5.019771 8.084184 40 H 7.127356 6.491144 7.595186 2.753111 5.630437 41 H 3.369629 5.282288 4.264287 3.172368 4.523661 42 H 3.390745 7.983849 4.873777 6.933488 6.066398 43 H 2.136478 7.999719 4.121408 6.557029 4.578820 44 H 2.812319 5.156041 2.675532 3.644546 2.557505 45 H 4.109067 4.601949 3.786088 2.558158 3.022577 46 H 4.247109 7.425424 6.268202 2.646999 3.063004 47 H 4.426437 8.600800 6.839904 3.875613 2.512434 48 H 3.062675 7.887861 5.748539 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312346 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302770 4.960081 4.306718 0.000000 40 H 4.763964 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804970 10.087232 7.326283 5.427400 42 H 11.096039 12.249656 13.922748 11.569322 9.486843 43 H 9.734048 11.176878 13.144223 11.544622 9.236367 44 H 6.031444 7.107660 9.061860 8.306703 6.113753 45 H 4.832173 5.528371 7.345173 6.678931 4.606665 46 H 5.807449 6.876701 8.453537 6.377379 4.041529 47 H 5.372304 6.965119 8.864938 7.545341 5.158005 48 H 6.703055 8.112083 9.924217 8.087374 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994783 4.537603 0.000000 45 H 4.566658 7.201652 6.089243 1.771889 0.000000 46 H 3.494570 6.391087 6.054793 4.766831 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824392 48 H 3.557188 5.128729 4.539438 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844218387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000035 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1100 309. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000074 0.000000604 0.000000320 2 9 0.000000367 0.000001030 0.000000622 3 9 -0.000000316 0.000000402 -0.000000096 4 8 -0.000000090 -0.000000077 -0.000000052 5 7 0.000000589 -0.000000223 0.000000489 6 7 0.000000624 -0.000000487 0.000000244 7 7 0.000001130 -0.000000499 0.000000561 8 7 -0.000000121 0.000000057 -0.000000198 9 7 -0.000000425 -0.000002002 -0.000001093 10 6 0.000000832 -0.000000622 0.000000171 11 6 0.000000783 -0.000000113 0.000000477 12 6 0.000000491 0.000000220 0.000000344 13 6 -0.000000011 0.000000278 0.000000163 14 6 -0.000000142 0.000000574 0.000000130 15 6 -0.000000611 0.000000817 -0.000000072 16 6 -0.000000190 0.000000433 0.000000102 17 6 -0.000000116 0.000000226 0.000000033 18 6 -0.000000164 -0.000000107 -0.000000087 19 6 -0.000000376 -0.000001650 -0.000000932 20 6 -0.000000183 -0.000000498 -0.000000383 21 6 -0.000000107 -0.000000683 -0.000000293 22 6 -0.000000221 -0.000001034 -0.000000490 23 6 -0.000000231 -0.000001333 -0.000000695 24 6 -0.000000407 -0.000001095 -0.000000767 25 6 -0.000000398 -0.000000668 -0.000000598 26 6 -0.000000003 0.000000549 0.000000143 27 6 -0.000000189 0.000000373 0.000000084 28 6 -0.000000231 0.000000601 0.000000099 29 6 -0.000000041 0.000000916 0.000000320 30 6 0.000000083 0.000001079 0.000000597 31 6 0.000000123 0.000000889 0.000000454 32 1 0.000000894 -0.000001056 0.000000199 33 1 0.000000820 0.000000249 0.000000621 34 1 -0.000000163 -0.000000084 -0.000000174 35 1 0.000000007 0.000000887 0.000000347 36 1 -0.000000037 0.000000186 0.000000057 37 1 0.000000088 -0.000000551 -0.000000155 38 1 -0.000000048 -0.000001201 -0.000000501 39 1 -0.000000575 -0.000001262 -0.000000922 40 1 -0.000000462 -0.000000590 -0.000000538 41 1 -0.000000296 0.000000113 -0.000000135 42 1 -0.000000085 0.000001082 0.000000362 43 1 0.000000220 0.000001367 0.000000692 44 1 0.000000605 0.000000434 0.000000608 45 1 0.000000480 0.000000031 0.000000309 46 1 -0.000000691 0.000000524 -0.000000256 47 1 -0.000000683 0.000000975 -0.000000085 48 1 -0.000000595 0.000000939 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002002 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000032 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 99 DE= 4.55D-11 DEPred=-2.03D-11 R=-2.24D+00 Trust test=-2.24D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00194 0.00255 0.00307 0.00397 0.00492 Eigenvalues --- 0.00797 0.00944 0.01228 0.01438 0.01629 Eigenvalues --- 0.01798 0.01924 0.02042 0.02068 0.02080 Eigenvalues --- 0.02129 0.02141 0.02162 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02253 0.02254 0.02270 0.02299 0.02404 Eigenvalues --- 0.02483 0.02489 0.03100 0.04637 0.04639 Eigenvalues --- 0.04886 0.05106 0.05466 0.05542 0.05581 Eigenvalues --- 0.05757 0.06030 0.06504 0.06693 0.07168 Eigenvalues --- 0.07417 0.08535 0.08587 0.09881 0.12623 Eigenvalues --- 0.15085 0.15522 0.15812 0.15885 0.15954 Eigenvalues --- 0.15996 0.16000 0.16002 0.16005 0.16017 Eigenvalues --- 0.16018 0.16119 0.16198 0.16925 0.18501 Eigenvalues --- 0.18965 0.19290 0.20800 0.22000 0.22093 Eigenvalues --- 0.22232 0.22914 0.22995 0.23353 0.23786 Eigenvalues --- 0.23976 0.24534 0.24785 0.24831 0.24975 Eigenvalues --- 0.25071 0.25133 0.25822 0.26242 0.26528 Eigenvalues --- 0.27370 0.29220 0.29467 0.29541 0.31113 Eigenvalues --- 0.32448 0.33488 0.34432 0.34483 0.34522 Eigenvalues --- 0.34588 0.34686 0.34816 0.35288 0.35355 Eigenvalues --- 0.35416 0.35439 0.35477 0.35491 0.35608 Eigenvalues --- 0.35693 0.35965 0.36113 0.36400 0.37039 Eigenvalues --- 0.39658 0.40497 0.41067 0.41917 0.42347 Eigenvalues --- 0.42871 0.44201 0.45359 0.45701 0.46514 Eigenvalues --- 0.46722 0.46829 0.47492 0.47519 0.47801 Eigenvalues --- 0.47983 0.48374 0.49109 0.50953 0.51415 Eigenvalues --- 0.52306 0.53784 0.54139 0.56108 0.59231 Eigenvalues --- 0.64019 0.67585 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.98401454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94212663D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 -0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 -0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 -0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 -0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00000 -0.00000 3.11677 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 -0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00238 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13262 0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11410 0.00000 0.00000 0.00000 0.00000 -3.11409 D13 0.03885 0.00000 0.00000 0.00000 0.00000 0.03886 D14 -1.55658 -0.00000 0.00000 -0.00001 -0.00001 -1.55659 D15 2.58039 -0.00000 0.00000 -0.00001 -0.00001 2.58038 D16 0.54179 -0.00000 0.00000 -0.00001 -0.00001 0.54177 D17 1.55218 -0.00000 0.00000 -0.00002 -0.00002 1.55216 D18 -0.59404 -0.00000 0.00000 -0.00002 -0.00002 -0.59406 D19 -2.63264 -0.00000 0.00000 -0.00002 -0.00002 -2.63266 D20 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 0.00000 0.00000 -0.00000 -0.00000 3.13177 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D27 -3.12397 0.00000 0.00000 0.00000 0.00000 -3.12397 D28 0.01389 -0.00000 0.00000 -0.00000 -0.00000 0.01389 D29 3.14153 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0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.371303D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979011 6.698546 2 9 0 -1.994853 10.816560 2.790160 3 9 0 2.389847 9.347507 -0.042772 4 8 0 1.083860 8.428609 4.478996 5 7 0 1.111223 11.213433 5.091373 6 7 0 2.123738 10.940274 5.942252 7 7 0 2.684231 12.647491 4.567202 8 7 0 -0.489078 7.380169 6.492154 9 7 0 3.766021 4.200583 11.973165 10 6 0 3.039607 11.825012 5.587939 11 6 0 1.462987 12.228898 4.281315 12 6 0 -0.109881 10.438927 5.113591 13 6 0 -0.053388 9.196323 4.181821 14 6 0 -1.352374 8.343996 4.379156 15 6 0 -1.368981 7.118757 3.455546 16 6 0 -1.474970 7.895325 5.809773 17 6 0 -2.183590 7.277624 8.053905 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981160 4.682670 11.262831 20 6 0 0.123824 6.434242 8.682001 21 6 0 -0.110442 6.363669 10.063706 22 6 0 0.820120 5.787953 10.913042 23 6 0 2.016451 5.274528 10.390344 24 6 0 2.266087 5.346446 9.012747 25 6 0 1.325735 5.921564 8.172212 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187489 9.285897 1.973622 28 6 0 1.301708 9.710964 0.658683 29 6 0 0.337323 10.494429 0.043741 30 6 0 -0.781231 10.861122 0.785597 31 6 0 -0.893298 10.436210 2.099747 32 1 0 3.996165 11.881737 6.090276 33 1 0 0.807171 12.628759 3.520591 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978554 4.143422 36 1 0 -2.733788 7.069899 8.960447 37 1 0 -1.020546 6.777211 10.485570 38 1 0 0.630983 5.740808 11.980028 39 1 0 3.191157 4.949478 8.608511 40 1 0 1.514325 5.970452 7.105669 41 1 0 1.960581 8.673581 2.420553 42 1 0 0.460202 10.807767 -0.986858 43 1 0 -1.568153 11.472148 0.357352 44 1 0 -0.941383 11.088192 4.835023 45 1 0 -0.252765 10.114986 6.145850 46 1 0 -0.488808 6.497083 3.635190 47 1 0 -2.263941 6.518205 3.637248 48 1 0 -1.370873 7.426657 2.407122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926376 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795453 0.000000 5 N 5.446429 3.885975 5.610348 2.851491 0.000000 6 N 5.936386 5.187849 6.199051 3.087219 1.350480 7 N 7.632561 5.329542 5.677008 4.513084 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383728 9 N 9.349360 12.699858 13.144102 9.012922 10.177774 10 C 7.217037 5.847250 6.185881 4.073113 2.083092 11 C 6.596621 4.021803 5.278183 3.824266 1.345771 12 C 4.088694 3.015635 5.833346 2.422624 1.446184 13 C 4.036797 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879175 2.439746 3.848407 15 C 3.715606 3.808964 5.597709 2.963038 5.059023 16 C 1.737351 4.233433 7.162257 2.933081 4.267826 17 C 1.714705 6.345604 9.526643 4.978048 5.926465 18 C 2.543279 6.358555 8.776419 4.073327 5.346278 19 C 8.189046 11.583241 12.244469 7.978234 9.177932 20 C 3.982950 7.642467 9.473312 4.750202 6.058733 21 C 4.699424 8.734055 10.830311 6.072835 7.052431 22 C 6.073968 9.959526 11.626019 6.959854 7.963191 23 C 6.764816 10.225824 11.206182 6.764761 8.010564 24 C 6.297196 9.316563 9.900820 5.608234 7.150694 25 C 4.981853 7.997110 8.964117 4.470304 6.127109 26 C 5.267685 2.375001 3.626988 2.359587 3.018942 27 C 6.424919 3.624495 2.348469 2.650015 3.666276 28 C 7.595265 4.078340 1.344689 4.035677 4.684276 29 C 7.843591 3.617407 2.352822 4.949386 5.156983 30 C 6.931107 2.343744 3.610120 4.799675 4.716483 31 C 5.610749 1.354533 4.068748 3.687877 3.684020 32 H 8.004064 6.922258 6.827654 4.796022 3.125272 33 H 6.778795 3.415983 5.095983 4.316985 2.136106 34 H 4.101051 4.781559 5.739659 0.977851 3.246686 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448742 7.256441 10.606464 6.041848 6.850016 37 H 4.423623 8.745567 11.361478 6.575300 7.302183 38 H 6.770360 10.821827 12.674762 7.980905 8.811006 39 H 7.122470 9.755540 9.738042 5.796374 7.478872 40 H 4.926282 7.377176 7.954323 3.623155 5.631051 41 H 6.561191 4.513804 2.589675 2.250743 3.782266 42 H 8.877062 4.504802 2.597535 5.993739 6.126441 43 H 7.373271 2.555470 4.509985 5.769251 5.445819 44 H 4.151684 2.316257 6.157919 3.361806 2.072340 45 H 3.496628 3.845482 6.772848 2.721917 2.044253 46 H 4.208789 4.651895 5.471652 2.629845 5.188884 47 H 3.463752 4.389285 6.573069 3.945371 5.962497 48 H 4.611293 3.468070 4.882075 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450118 6.443602 0.000000 9 N 9.191977 11.285779 7.632635 0.000000 10 C 1.321785 1.358185 5.746813 9.971495 0.000000 11 C 2.203600 1.322266 5.675257 11.354398 2.087132 12 C 2.434560 3.603242 3.376423 10.049543 3.473545 13 C 3.298539 4.421949 2.970838 10.012509 4.295788 14 C 4.611646 5.903355 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172310 10.365028 6.792024 16 C 4.715926 6.436304 1.304995 8.894184 5.989412 17 C 6.035492 8.042900 2.306719 7.760583 7.351294 18 C 5.249684 7.376245 1.378657 6.862566 6.556940 19 C 8.258411 10.409514 6.486788 1.163181 9.122547 20 C 5.640054 7.879830 2.462897 5.393198 6.865524 21 C 6.551584 8.803872 3.732643 4.832384 7.731854 22 C 7.276990 9.528790 4.877848 3.510262 8.350385 23 C 7.204007 9.418890 5.089921 2.592233 8.186501 24 C 6.382721 8.558211 4.252100 3.510965 7.368817 25 C 5.549503 7.751110 2.871179 4.833634 6.668323 26 C 4.025753 4.383104 4.427476 11.346584 4.661263 27 C 4.400403 4.501911 5.182645 11.510869 4.789648 28 C 5.486624 5.080461 6.532144 12.823987 5.638001 29 C 6.179198 5.532211 7.208577 13.916883 6.309590 30 C 5.919138 5.431489 6.690828 13.791372 6.212115 31 C 4.911357 4.876147 5.366192 12.572855 5.437278 32 H 2.101011 2.151116 6.367341 9.677886 1.081925 33 H 3.232455 2.149209 6.169129 12.297762 3.147015 34 H 3.259034 5.052394 1.909166 8.164060 4.405572 35 H 5.086670 6.132220 3.322114 10.948007 6.144752 36 H 6.905423 8.931129 3.350740 7.717316 8.204694 37 H 6.918046 9.122096 4.073499 5.635882 8.121079 38 H 8.106633 10.337702 5.835992 3.492965 9.147558 39 H 6.643641 8.709107 4.891969 3.494597 7.511311 40 H 5.140434 7.238463 2.525337 5.647573 6.237457 41 H 4.191286 4.574246 4.924600 10.701389 4.596536 42 H 7.127235 6.259271 8.281617 14.917959 7.135550 43 H 6.715955 6.098118 7.452818 14.705651 6.979614 44 H 3.262331 3.955783 4.086575 10.979612 4.118018 45 H 2.523949 4.187082 2.766766 9.224338 3.751689 46 H 5.647112 6.983146 2.990331 9.638428 6.682048 47 H 6.642248 7.932046 3.470389 10.546057 7.752097 48 H 6.087278 6.954633 4.179379 11.327154 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214227 4.789525 4.817904 3.915590 4.672657 18 C 6.679914 4.387733 4.270433 3.670837 4.346815 19 C 10.391918 8.972301 8.928732 8.920191 9.263474 20 C 7.398475 5.368955 5.283192 4.933639 5.478399 21 C 8.385263 6.411815 6.528687 6.146397 6.769184 22 C 9.267084 7.492002 7.595349 7.344709 7.885267 23 C 9.273070 7.683517 7.629579 7.543540 7.934340 24 C 8.390445 6.839738 6.598437 6.599147 6.872939 25 C 7.412178 5.641164 5.343149 5.237148 5.562526 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750013 3.587764 2.534549 3.622799 3.664442 28 C 4.414687 4.729558 3.809677 4.770186 4.655595 29 C 4.715139 5.089838 4.354474 5.125940 5.093825 30 C 4.373485 4.400055 3.851707 4.424454 4.634585 31 C 3.677641 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642811 33 H 1.081057 2.859020 3.599918 4.874419 5.924525 34 H 4.410024 2.664943 1.923682 2.471600 3.067171 35 H 4.907345 2.736545 2.168929 1.093389 2.154307 36 H 8.131572 5.747481 5.877201 4.951752 5.671773 37 H 8.624477 6.564726 6.820905 6.312940 7.046935 38 H 10.102362 8.352793 8.556925 8.275478 8.863711 39 H 8.642982 7.296943 6.939622 7.074876 7.214824 40 H 6.866422 5.154968 4.627403 4.613627 4.791185 41 H 4.043552 3.828278 2.726058 3.862697 3.817680 42 H 5.547868 6.138120 5.438361 6.176545 6.057199 43 H 5.015772 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732536 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979282 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521234 7.366524 28 C 6.127006 8.529815 7.904014 11.855474 8.746311 29 C 6.579275 8.992528 8.553771 12.908695 9.547264 30 C 5.875335 8.224133 7.968031 12.731900 9.097779 31 C 4.534173 6.862471 6.616150 11.492465 7.770222 32 H 6.775210 7.952551 7.069758 8.922563 7.168491 33 H 5.731834 7.624318 7.225374 11.305257 8.091920 34 H 2.424962 4.174892 3.159769 7.100836 3.773439 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829054 2.741547 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270168 9.754735 6.898845 42 H 7.643389 10.059172 9.630046 13.925765 10.617331 43 H 6.521598 8.786906 8.671810 13.628013 9.876390 44 H 3.380717 5.140496 5.009562 9.886039 6.131326 45 H 2.556096 3.926752 3.539930 8.133377 4.485729 46 H 2.767020 4.796516 4.187920 8.574012 5.084247 47 H 2.690501 4.482190 4.395344 9.435559 5.581935 48 H 3.436352 5.706915 5.403328 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036875 9.077982 9.032043 7.923379 6.713084 27 C 8.699052 9.606445 9.360528 8.138301 7.054103 28 C 10.082312 10.989714 10.719051 9.474673 8.415061 29 C 10.847275 11.854354 11.709784 10.519740 9.378704 30 C 10.332490 11.439690 11.458108 10.362616 9.132394 31 C 8.979036 10.110205 10.190368 9.147512 7.885491 32 H 7.943641 8.395269 8.128042 7.365055 6.854876 33 H 9.105258 10.071997 10.136103 9.237116 8.178811 34 H 5.104355 5.999800 5.847220 4.730690 3.536770 35 H 6.804396 8.074371 8.403293 7.546323 6.171300 36 H 2.932216 4.252796 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248796 9.041563 8.664541 7.390548 6.407668 42 H 11.924370 12.920359 12.746740 11.536003 10.416942 43 H 11.065026 12.224423 12.325617 11.275704 10.012772 44 H 7.095823 8.254558 8.567909 7.791591 6.555204 45 H 5.426070 6.526899 6.826061 6.107593 4.917580 46 H 6.441023 7.428545 7.307740 6.150734 4.920198 47 H 6.779439 7.936111 8.091526 7.126722 5.814434 48 H 7.832108 8.935126 8.935181 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629900 5.619064 6.440074 7.202245 7.211434 33 H 3.172076 3.703037 4.116870 4.106655 3.623225 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106498 36 H 7.302221 8.312808 9.601028 10.033283 9.220304 37 H 8.340947 9.144516 10.515107 11.166616 10.527349 38 H 10.056289 10.630405 12.016025 12.851385 12.390611 39 H 8.145699 8.175633 9.457353 10.594628 10.579480 40 H 5.894186 6.118571 7.456559 8.468916 8.314538 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994400 4.058948 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653527 4.732290 5.436890 5.220204 47 H 4.007457 4.726535 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926548 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474620 0.000000 33 H 3.117317 4.163051 0.000000 34 H 4.435089 5.036647 4.986971 0.000000 35 H 2.835091 7.123748 4.777171 3.475617 0.000000 36 H 7.860576 8.756936 8.545838 5.217596 5.207685 37 H 9.150218 8.398939 9.278582 5.632687 6.818062 38 H 11.044916 9.150117 10.910407 7.023276 8.942726 39 H 9.441981 7.419283 9.515339 5.019752 8.084179 40 H 7.127335 6.491059 7.595124 2.753080 5.630431 41 H 3.369629 5.282303 4.264255 3.172369 4.523660 42 H 3.390745 7.983875 4.873757 6.933489 6.066398 43 H 2.136478 7.999738 4.121408 6.557028 4.578822 44 H 2.812317 5.156040 2.675542 3.644547 2.557508 45 H 4.109065 4.601945 3.786093 2.558159 3.022572 46 H 4.247107 7.425424 6.268185 2.647002 3.063004 47 H 4.426436 8.600798 6.839898 3.875615 2.512435 48 H 3.062673 7.887867 5.748526 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312329 0.000000 38 H 4.712328 2.456640 0.000000 39 H 6.302779 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208478 8.804990 10.087247 7.326261 5.427372 42 H 11.096040 12.249677 13.922764 11.569303 9.486822 43 H 9.734051 11.176901 13.144240 11.544604 9.236348 44 H 6.031460 7.107707 9.061895 8.306678 6.113722 45 H 4.832182 5.528418 7.345207 6.678905 4.606629 46 H 5.807444 6.876694 8.453531 6.377393 4.041547 47 H 5.372296 6.965100 8.864925 7.545360 5.158030 48 H 6.703050 8.112079 9.924215 8.087383 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994779 4.537599 0.000000 45 H 4.566660 7.201652 6.089240 1.771889 0.000000 46 H 3.494567 6.391083 6.054790 4.766833 4.410028 47 H 4.896180 6.870491 5.981922 4.905975 4.824390 48 H 3.557188 5.128727 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845048021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000022 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2745. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2745. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2863 2403. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000074 0.000000636 0.000000224 2 9 0.000000290 0.000001054 0.000000620 3 9 -0.000000366 0.000000428 -0.000000081 4 8 -0.000000126 0.000000012 -0.000000231 5 7 0.000000721 -0.000000002 0.000000287 6 7 0.000000707 -0.000000595 0.000000266 7 7 0.000000813 -0.000000391 0.000000304 8 7 -0.000000281 0.000000042 -0.000000091 9 7 -0.000000446 -0.000001984 -0.000001115 10 6 0.000000826 -0.000000836 0.000000393 11 6 0.000000788 -0.000000089 0.000000587 12 6 0.000000483 0.000000102 0.000000356 13 6 0.000000078 0.000000440 0.000000135 14 6 -0.000000171 0.000000564 0.000000162 15 6 -0.000000548 0.000000771 -0.000000041 16 6 -0.000000064 0.000000371 0.000000072 17 6 0.000000001 0.000000227 -0.000000006 18 6 -0.000000086 -0.000000131 -0.000000077 19 6 -0.000000357 -0.000001683 -0.000000914 20 6 -0.000000209 -0.000000479 -0.000000346 21 6 -0.000000048 -0.000000672 -0.000000369 22 6 -0.000000040 -0.000001080 -0.000000561 23 6 -0.000000400 -0.000001233 -0.000000744 24 6 -0.000000506 -0.000001092 -0.000000740 25 6 -0.000000360 -0.000000754 -0.000000497 26 6 0.000000043 0.000000512 0.000000263 27 6 -0.000000159 0.000000378 0.000000038 28 6 -0.000000209 0.000000562 0.000000141 29 6 -0.000000040 0.000000940 0.000000321 30 6 0.000000116 0.000001089 0.000000498 31 6 0.000000117 0.000000904 0.000000462 32 1 0.000000967 -0.000001026 0.000000205 33 1 0.000000888 0.000000196 0.000000702 34 1 -0.000000160 -0.000000178 -0.000000034 35 1 -0.000000031 0.000000886 0.000000341 36 1 0.000000002 0.000000167 0.000000100 37 1 0.000000061 -0.000000490 -0.000000151 38 1 -0.000000027 -0.000001185 -0.000000513 39 1 -0.000000596 -0.000001278 -0.000000900 40 1 -0.000000492 -0.000000591 -0.000000573 41 1 -0.000000277 0.000000109 -0.000000144 42 1 -0.000000085 0.000001068 0.000000387 43 1 0.000000218 0.000001359 0.000000705 44 1 0.000000588 0.000000429 0.000000551 45 1 0.000000472 0.000000056 0.000000356 46 1 -0.000000714 0.000000532 -0.000000267 47 1 -0.000000710 0.000000968 -0.000000076 48 1 -0.000000597 0.000000969 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001984 RMS 0.000000585 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 0.000000032 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= -6.00D-11 DEPred=-9.37D-12 R= 6.41D+00 Trust test= 6.41D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00193 0.00263 0.00304 0.00395 0.00471 Eigenvalues --- 0.00801 0.00947 0.01241 0.01432 0.01631 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02080 Eigenvalues --- 0.02129 0.02142 0.02161 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02252 0.02255 0.02270 0.02299 0.02405 Eigenvalues --- 0.02483 0.02489 0.03105 0.04637 0.04639 Eigenvalues --- 0.04910 0.05107 0.05461 0.05543 0.05583 Eigenvalues --- 0.05739 0.06042 0.06505 0.06693 0.07167 Eigenvalues --- 0.07416 0.08538 0.08584 0.09891 0.12625 Eigenvalues --- 0.15107 0.15526 0.15821 0.15887 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16017 Eigenvalues --- 0.16018 0.16120 0.16194 0.16919 0.18534 Eigenvalues --- 0.18964 0.19284 0.20833 0.22002 0.22120 Eigenvalues --- 0.22277 0.22927 0.23004 0.23348 0.23781 Eigenvalues --- 0.23980 0.24552 0.24793 0.24831 0.24973 Eigenvalues --- 0.25073 0.25132 0.25820 0.26241 0.26560 Eigenvalues --- 0.27374 0.29229 0.29467 0.29535 0.31106 Eigenvalues --- 0.32456 0.33478 0.34440 0.34488 0.34523 Eigenvalues --- 0.34597 0.34686 0.34816 0.35292 0.35359 Eigenvalues --- 0.35416 0.35439 0.35477 0.35492 0.35612 Eigenvalues --- 0.35697 0.35964 0.36101 0.36397 0.37041 Eigenvalues --- 0.39662 0.40517 0.41068 0.41907 0.42348 Eigenvalues --- 0.42888 0.44234 0.45362 0.45788 0.46519 Eigenvalues --- 0.46745 0.46834 0.47488 0.47545 0.47819 Eigenvalues --- 0.47984 0.48365 0.49129 0.50966 0.51450 Eigenvalues --- 0.52336 0.53787 0.54141 0.56086 0.59244 Eigenvalues --- 0.64021 0.67610 1.26204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.76269571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93386414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 -0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 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D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.630664D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979012 6.698544 2 9 0 -1.994853 10.816556 2.790160 3 9 0 2.389857 9.347517 -0.042767 4 8 0 1.083862 8.428607 4.478996 5 7 0 1.111217 11.213436 5.091373 6 7 0 2.123742 10.940274 5.942239 7 7 0 2.684209 12.647512 4.567206 8 7 0 -0.489078 7.380162 6.492151 9 7 0 3.766015 4.200574 11.973165 10 6 0 3.039601 11.825023 5.587928 11 6 0 1.462965 12.228913 4.281325 12 6 0 -0.109882 10.438922 5.113594 13 6 0 -0.053386 9.196319 4.181821 14 6 0 -1.352371 8.343990 4.379154 15 6 0 -1.368974 7.118752 3.455543 16 6 0 -1.474968 7.895320 5.809770 17 6 0 -2.183588 7.277627 8.053904 18 6 0 -0.863877 7.030632 7.772014 19 6 0 2.981155 4.682663 11.262831 20 6 0 0.123824 6.434240 8.682000 21 6 0 -0.110427 6.363700 10.063709 22 6 0 0.820134 5.787982 10.913045 23 6 0 2.016448 5.274523 10.390344 24 6 0 2.266070 5.346408 9.012742 25 6 0 1.325719 5.921529 8.172207 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187495 9.285901 1.973625 28 6 0 1.301715 9.710970 0.658687 29 6 0 0.337329 10.494434 0.043744 30 6 0 -0.781227 10.861123 0.785599 31 6 0 -0.893295 10.436209 2.099749 32 1 0 3.996163 11.881749 6.090257 33 1 0 0.807139 12.628780 3.520613 34 1 0 0.900369 7.982361 5.329519 35 1 0 -2.211013 8.978547 4.143417 36 1 0 -2.733785 7.069904 8.960448 37 1 0 -1.020517 6.777271 10.485575 38 1 0 0.631008 5.740863 11.980035 39 1 0 3.191127 4.949414 8.608504 40 1 0 1.514298 5.970392 7.105661 41 1 0 1.960588 8.673587 2.420556 42 1 0 0.460209 10.807773 -0.986854 43 1 0 -1.568149 11.472147 0.357353 44 1 0 -0.941388 11.088182 4.835028 45 1 0 -0.252762 10.114979 6.145853 46 1 0 -0.488800 6.497079 3.635190 47 1 0 -2.263933 6.518198 3.637243 48 1 0 -1.370863 7.426653 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926371 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795452 0.000000 5 N 5.446423 3.885970 5.610344 2.851495 0.000000 6 N 5.936388 5.187844 6.199031 3.087215 1.350480 7 N 7.632554 5.329532 5.677011 4.513098 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383732 9 N 9.349359 12.699858 13.144103 9.012922 10.177782 10 C 7.217037 5.847242 6.185866 4.073118 2.083091 11 C 6.596610 4.021795 5.278195 3.824281 1.345771 12 C 4.088687 3.015637 5.833345 2.422624 1.446184 13 C 4.036795 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848407 15 C 3.715611 3.808965 5.597712 2.963036 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267827 17 C 1.714705 6.345600 9.526643 4.978047 5.926460 18 C 2.543279 6.358553 8.776420 4.073326 5.346277 19 C 8.189045 11.583240 12.244470 7.978235 9.177938 20 C 3.982950 7.642465 9.473313 4.750201 6.058734 21 C 4.699424 8.734043 10.830302 6.072823 7.052409 22 C 6.073968 9.959516 11.626011 6.959844 7.963174 23 C 6.764815 10.225823 11.206182 6.764761 8.010569 24 C 6.297195 9.316571 9.900830 5.608245 7.150722 25 C 4.981851 7.997119 8.964127 4.470317 6.127139 26 C 5.267683 2.375001 3.626988 2.359587 3.018939 27 C 6.424918 3.624495 2.348469 2.650015 3.666273 28 C 7.595265 4.078340 1.344689 4.035676 4.684271 29 C 7.843590 3.617407 2.352822 4.949385 5.156978 30 C 6.931104 2.343744 3.610120 4.799675 4.716477 31 C 5.610746 1.354533 4.068748 3.687877 3.684015 32 H 8.004068 6.922250 6.827630 4.796024 3.125272 33 H 6.778778 3.415973 5.096014 4.317004 2.136106 34 H 4.101051 4.781560 5.739658 0.977851 3.246693 35 H 2.845502 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256436 10.606465 6.041846 6.850010 37 H 4.423625 8.745545 11.361461 6.575280 7.302141 38 H 6.770361 10.821811 12.674749 7.980891 8.810976 39 H 7.122468 9.755555 9.738061 5.796393 7.478917 40 H 4.926279 7.377193 7.954344 3.623183 5.631104 41 H 6.561191 4.513805 2.589675 2.250742 3.782265 42 H 8.877061 4.504802 2.597535 5.993738 6.126436 43 H 7.373268 2.555470 4.509985 5.769250 5.445813 44 H 4.151670 2.316259 6.157921 3.361806 2.072340 45 H 3.496623 3.845486 6.772846 2.721916 2.044254 46 H 4.208794 4.651897 5.471656 2.629843 5.188886 47 H 3.463760 4.389285 6.573072 3.945369 5.962498 48 H 4.611297 3.468072 4.882077 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450126 6.443612 0.000000 9 N 9.191990 11.285801 7.632635 0.000000 10 C 1.321785 1.358185 5.746824 9.971517 0.000000 11 C 2.203600 1.322266 5.675263 11.354412 2.087132 12 C 2.434560 3.603242 3.376421 10.049541 3.473545 13 C 3.298535 4.421953 2.970838 10.012509 4.295787 14 C 4.611646 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944874 3.172308 10.365025 6.792024 16 C 4.715931 6.436307 1.304995 8.894183 5.989417 17 C 6.035495 8.042896 2.306719 7.760582 7.351296 18 C 5.249690 7.376249 1.378657 6.862565 6.556947 19 C 8.258423 10.409534 6.486787 1.163181 9.122568 20 C 5.640062 7.879838 2.462897 5.393198 6.865535 21 C 6.551569 8.803853 3.732640 4.832384 7.731839 22 C 7.276978 9.528777 4.877846 3.510261 8.350375 23 C 7.204018 9.418907 5.089920 2.592233 8.186519 24 C 6.382756 8.558256 4.252102 3.510965 7.368864 25 C 5.549541 7.751153 2.871182 4.833634 6.668368 26 C 4.025742 4.383104 4.427475 11.346584 4.661255 27 C 4.400387 4.501915 5.182645 11.510869 4.789637 28 C 5.486605 5.080461 6.532144 12.823987 5.637986 29 C 6.179182 5.532205 7.208577 13.916883 6.309574 30 C 5.919125 5.431480 6.690827 13.791372 6.212101 31 C 4.911347 4.876140 5.366191 12.572854 5.437267 32 H 2.101011 2.151116 6.367353 9.677914 1.081925 33 H 3.232455 2.149209 6.169133 12.297773 3.147015 34 H 3.259036 5.052409 1.909167 8.164060 4.405580 35 H 5.086672 6.132218 3.322114 10.948006 6.144753 36 H 6.905426 8.931122 3.350740 7.717313 8.204695 37 H 6.918010 9.122051 4.073493 5.635883 8.121041 38 H 8.106608 10.337672 5.835989 3.492965 9.147532 39 H 6.643695 8.709177 4.891972 3.494596 7.511380 40 H 5.140496 7.238534 2.525343 5.647573 6.237529 41 H 4.191270 4.574256 4.924601 10.701390 4.596528 42 H 7.127217 6.259264 8.281617 14.917960 7.135532 43 H 6.715944 6.098105 7.452817 14.705651 6.979599 44 H 3.262333 3.955780 4.086570 10.979608 4.118018 45 H 2.523954 4.187081 2.766765 9.224333 3.751691 46 H 5.647108 6.983155 2.990328 9.638424 6.682049 47 H 6.642247 7.932050 3.470387 10.546054 7.752098 48 H 6.087271 6.954635 4.179377 11.327150 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900470 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969517 2.522640 1.504326 2.481264 17 C 7.214218 4.789516 4.817901 3.915590 4.672661 18 C 6.679913 4.387727 4.270431 3.670836 4.346815 19 C 10.391930 8.972299 8.928731 8.920190 9.263471 20 C 7.398478 5.368950 5.283190 4.933639 5.478399 21 C 8.385240 6.411792 6.528675 6.146393 6.769188 22 C 9.267067 7.491983 7.595339 7.344705 7.885269 23 C 9.273079 7.683514 7.629578 7.543539 7.934338 24 C 8.390480 6.839752 6.598446 6.599148 6.872932 25 C 7.412213 5.641180 5.343160 5.237150 5.562519 26 C 3.318750 2.518393 1.525001 2.537999 2.998040 27 C 3.750024 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729558 3.809677 4.770186 4.655597 29 C 4.715142 5.089838 4.354474 5.125940 5.093827 30 C 4.373482 4.400056 3.851707 4.424454 4.634587 31 C 3.677639 3.114001 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220393 6.637049 7.642810 33 H 1.081057 2.859019 3.599928 4.874422 5.924535 34 H 4.410037 2.664943 1.923682 2.471601 3.067169 35 H 4.907343 2.736547 2.168930 1.093389 2.154307 36 H 8.131561 5.747472 5.877198 4.951753 5.671778 37 H 8.624431 6.564688 6.820884 6.312933 7.046941 38 H 10.102330 8.352765 8.556910 8.275473 8.863715 39 H 8.643039 7.296969 6.939639 7.074880 7.214814 40 H 6.866483 5.155002 4.627426 4.613632 4.791173 41 H 4.043567 3.828277 2.726058 3.862698 3.817681 42 H 5.547871 6.138120 5.438361 6.176545 6.057201 43 H 5.015766 5.080937 4.701112 5.099687 5.347009 44 H 2.718230 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089400 4.226982 2.788241 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486884 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291533 6.763582 27 C 4.872210 7.236516 6.551006 10.521234 7.366523 28 C 6.127007 8.529815 7.904013 11.855474 8.746310 29 C 6.579275 8.992526 8.553769 12.908695 9.547263 30 C 5.875334 8.224130 7.968029 12.731900 9.097778 31 C 4.534172 6.862468 6.616148 11.492464 7.770220 32 H 6.775218 7.952558 7.069769 8.922590 7.168507 33 H 5.731832 7.624304 7.225369 11.305267 8.091919 34 H 2.424963 4.174892 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829049 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408586 40 H 3.784229 4.035144 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270168 9.754735 6.898845 42 H 7.643389 10.059170 9.630045 13.925765 10.617330 43 H 6.521597 8.786903 8.671808 13.628012 9.876388 44 H 3.380710 5.140482 5.009552 9.886034 6.131317 45 H 2.556096 3.926743 3.539923 8.133372 4.485722 46 H 2.767021 4.796520 4.187920 8.574008 5.084246 47 H 2.690502 4.482196 4.395347 9.435557 5.581936 48 H 3.436352 5.706918 5.403329 10.241737 6.526339 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036863 9.077972 9.032042 7.923388 6.713094 27 C 8.699041 9.606436 9.360528 8.138311 7.054114 28 C 10.082302 10.989705 10.719051 9.474683 8.415071 29 C 10.847264 11.854345 11.709784 10.519750 9.378714 30 C 10.332478 11.439680 11.458107 10.362624 9.132403 31 C 8.979024 10.110195 10.190367 9.147521 7.885500 32 H 7.943631 8.395263 8.128066 7.365109 6.854927 33 H 9.105232 10.071977 10.136110 9.237147 8.178843 34 H 5.104344 5.999792 5.847219 4.730700 3.536782 35 H 6.804392 8.074368 8.403292 7.546325 6.171303 36 H 2.932220 4.252799 5.275671 5.288829 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041555 8.664541 7.390558 6.407680 42 H 11.924360 12.920350 12.746740 11.536012 10.416952 43 H 11.065014 12.224412 12.325615 11.275712 10.012781 44 H 7.095797 8.254536 8.567903 7.791601 6.555215 45 H 5.426044 6.526877 6.826056 6.107605 4.917595 46 H 6.441027 7.428547 7.307737 6.150725 4.920189 47 H 6.779449 7.936119 8.091524 7.126711 5.814422 48 H 7.832110 8.935126 8.935179 7.822337 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629889 5.619048 6.440053 7.202224 7.211416 33 H 3.172092 3.703063 4.116897 4.106674 3.623233 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302218 8.312807 9.601027 10.033282 9.220302 37 H 8.340926 9.144497 10.515088 11.166597 10.527328 38 H 10.056273 10.630390 12.016010 12.851370 12.390595 39 H 8.145716 8.175652 9.457372 10.594645 10.579496 40 H 5.894208 6.118594 7.456580 8.468936 8.314557 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744966 3.995997 4.936604 4.994403 4.058951 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324188 3.653531 4.732294 5.436893 5.220206 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192165 3.926550 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474608 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036654 4.986987 0.000000 35 H 2.835091 7.123749 4.777167 3.475618 0.000000 36 H 7.860573 8.756943 8.545820 5.217595 5.207686 37 H 9.150197 8.398905 9.278533 5.632669 6.818054 38 H 11.044900 9.150094 10.910372 7.023263 8.942721 39 H 9.441997 7.419361 9.515392 5.019769 8.084184 40 H 7.127354 6.491136 7.595180 2.753108 5.630437 41 H 3.369629 5.282289 4.264285 3.172368 4.523660 42 H 3.390745 7.983852 4.873775 6.933488 6.066398 43 H 2.136478 7.999721 4.121408 6.557029 4.578821 44 H 2.812319 5.156041 2.675533 3.644546 2.557505 45 H 4.109067 4.601949 3.786089 2.558158 3.022577 46 H 4.247109 7.425423 6.268200 2.646999 3.063004 47 H 4.426436 8.600799 6.839904 3.875613 2.512435 48 H 3.062675 7.887861 5.748538 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312344 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302771 4.960081 4.306718 0.000000 40 H 4.763965 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804972 10.087233 7.326280 5.427397 42 H 11.096039 12.249658 13.922749 11.569320 9.486841 43 H 9.734048 11.176880 13.144224 11.544620 9.236365 44 H 6.031445 7.107665 9.061863 8.306701 6.113750 45 H 4.832173 5.528375 7.345176 6.678928 4.606661 46 H 5.807448 6.876701 8.453536 6.377381 4.041530 47 H 5.372304 6.965117 8.864937 7.545343 5.158007 48 H 6.703054 8.112083 9.924217 8.087375 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994783 4.537602 0.000000 45 H 4.566658 7.201652 6.089243 1.771889 0.000000 46 H 3.494570 6.391087 6.054792 4.766831 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824392 48 H 3.557189 5.128729 4.539437 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844485512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000019 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2849 2421. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2966 903. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000043 0.000000609 0.000000293 2 9 0.000000343 0.000001041 0.000000630 3 9 -0.000000334 0.000000407 -0.000000085 4 8 -0.000000106 -0.000000059 -0.000000053 5 7 0.000000626 -0.000000217 0.000000481 6 7 0.000000610 -0.000000462 0.000000192 7 7 0.000001107 -0.000000432 0.000000490 8 7 -0.000000146 0.000000053 -0.000000170 9 7 -0.000000386 -0.000002022 -0.000001059 10 6 0.000000824 -0.000000703 0.000000259 11 6 0.000000790 -0.000000150 0.000000515 12 6 0.000000494 0.000000202 0.000000362 13 6 0.000000014 0.000000299 0.000000169 14 6 -0.000000149 0.000000595 0.000000133 15 6 -0.000000590 0.000000805 -0.000000074 16 6 -0.000000154 0.000000421 0.000000107 17 6 -0.000000103 0.000000211 0.000000055 18 6 -0.000000174 -0.000000084 -0.000000137 19 6 -0.000000618 -0.000001511 -0.000001151 20 6 -0.000000193 -0.000000499 -0.000000373 21 6 -0.000000074 -0.000000705 -0.000000231 22 6 -0.000000030 -0.000001121 -0.000000557 23 6 -0.000000190 -0.000001353 -0.000000646 24 6 -0.000000435 -0.000001111 -0.000000569 25 6 -0.000000334 -0.000000713 -0.000000570 26 6 -0.000000004 0.000000536 0.000000180 27 6 -0.000000173 0.000000373 0.000000058 28 6 -0.000000222 0.000000597 0.000000094 29 6 -0.000000048 0.000000918 0.000000327 30 6 0.000000094 0.000001083 0.000000563 31 6 0.000000122 0.000000898 0.000000445 32 1 0.000000902 -0.000001041 0.000000189 33 1 0.000000831 0.000000241 0.000000617 34 1 -0.000000161 -0.000000093 -0.000000173 35 1 -0.000000005 0.000000885 0.000000343 36 1 -0.000000027 0.000000185 0.000000056 37 1 0.000000062 -0.000000541 -0.000000164 38 1 -0.000000063 -0.000001200 -0.000000540 39 1 -0.000000603 -0.000001233 -0.000000924 40 1 -0.000000470 -0.000000568 -0.000000562 41 1 -0.000000285 0.000000109 -0.000000140 42 1 -0.000000086 0.000001077 0.000000372 43 1 0.000000226 0.000001363 0.000000697 44 1 0.000000591 0.000000439 0.000000593 45 1 0.000000474 0.000000028 0.000000312 46 1 -0.000000697 0.000000523 -0.000000258 47 1 -0.000000694 0.000000974 -0.000000079 48 1 -0.000000596 0.000000946 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000041 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 101 DE= 6.82D-12 DEPred=-7.63D-12 R=-8.94D-01 Trust test=-8.94D-01 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 1 Eigenvalues --- 0.00193 0.00253 0.00308 0.00395 0.00505 Eigenvalues --- 0.00796 0.00942 0.01220 0.01440 0.01630 Eigenvalues --- 0.01798 0.01924 0.02042 0.02068 0.02076 Eigenvalues --- 0.02129 0.02141 0.02162 0.02175 0.02185 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02253 0.02253 0.02270 0.02299 0.02402 Eigenvalues --- 0.02484 0.02489 0.03102 0.04637 0.04639 Eigenvalues --- 0.04879 0.05105 0.05465 0.05543 0.05580 Eigenvalues --- 0.05766 0.06024 0.06492 0.06692 0.07166 Eigenvalues --- 0.07416 0.08535 0.08587 0.09875 0.12628 Eigenvalues --- 0.15104 0.15522 0.15798 0.15887 0.15954 Eigenvalues --- 0.15995 0.16000 0.16002 0.16004 0.16018 Eigenvalues --- 0.16018 0.16120 0.16191 0.16926 0.18499 Eigenvalues --- 0.18985 0.19293 0.20787 0.22001 0.22083 Eigenvalues --- 0.22227 0.22921 0.22994 0.23357 0.23791 Eigenvalues --- 0.23976 0.24532 0.24781 0.24833 0.24971 Eigenvalues --- 0.25072 0.25139 0.25825 0.26227 0.26537 Eigenvalues --- 0.27375 0.29219 0.29469 0.29551 0.31119 Eigenvalues --- 0.32449 0.33473 0.34448 0.34517 0.34525 Eigenvalues --- 0.34637 0.34686 0.34828 0.35287 0.35356 Eigenvalues --- 0.35415 0.35438 0.35476 0.35492 0.35608 Eigenvalues --- 0.35693 0.35964 0.36113 0.36459 0.37030 Eigenvalues --- 0.39654 0.40492 0.40981 0.41879 0.42352 Eigenvalues --- 0.42877 0.44185 0.45354 0.45772 0.46520 Eigenvalues --- 0.46712 0.46828 0.47494 0.47532 0.47809 Eigenvalues --- 0.47984 0.48333 0.49087 0.50909 0.51389 Eigenvalues --- 0.52316 0.53772 0.54131 0.56089 0.59248 Eigenvalues --- 0.64033 0.67799 1.26141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.36664915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93433820D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 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0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.532688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979011 6.698547 2 9 0 -1.994853 10.816563 2.790161 3 9 0 2.389843 9.347501 -0.042774 4 8 0 1.083859 8.428611 4.478997 5 7 0 1.111226 11.213433 5.091372 6 7 0 2.123737 10.940276 5.942255 7 7 0 2.684239 12.647484 4.567199 8 7 0 -0.489078 7.380171 6.492155 9 7 0 3.766022 4.200585 11.973165 10 6 0 3.039610 11.825010 5.587941 11 6 0 1.462995 12.228893 4.281310 12 6 0 -0.109880 10.438930 5.113590 13 6 0 -0.053388 9.196324 4.181821 14 6 0 -1.352375 8.343999 4.379158 15 6 0 -1.368984 7.118759 3.455548 16 6 0 -1.474970 7.895328 5.809774 17 6 0 -2.183591 7.277623 8.053905 18 6 0 -0.863879 7.030634 7.772016 19 6 0 2.981160 4.682672 11.262831 20 6 0 0.123824 6.434242 8.682002 21 6 0 -0.110448 6.363655 10.063705 22 6 0 0.820114 5.787939 10.913040 23 6 0 2.016452 5.274529 10.390345 24 6 0 2.266095 5.346461 9.012750 25 6 0 1.325741 5.921579 8.172214 26 6 0 0.070941 9.646302 2.730032 27 6 0 1.187486 9.285895 1.973621 28 6 0 1.301705 9.710960 0.658681 29 6 0 0.337320 10.494426 0.043739 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893299 10.436211 2.099747 32 1 0 3.996166 11.881734 6.090280 33 1 0 0.807182 12.628752 3.520583 34 1 0 0.900366 7.982367 5.329520 35 1 0 -2.211016 8.978557 4.143424 36 1 0 -2.733789 7.069897 8.960446 37 1 0 -1.020558 6.777185 10.485568 38 1 0 0.630971 5.740783 11.980025 39 1 0 3.191170 4.949505 8.608515 40 1 0 1.514338 5.970477 7.105673 41 1 0 1.960578 8.673579 2.420551 42 1 0 0.460199 10.807763 -0.986860 43 1 0 -1.568153 11.472148 0.357351 44 1 0 -0.941381 11.088195 4.835022 45 1 0 -0.252764 10.114989 6.145849 46 1 0 -0.488811 6.497085 3.635192 47 1 0 -2.263944 6.518209 3.637251 48 1 0 -1.370877 7.426659 2.407124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926378 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795453 0.000000 5 N 5.446432 3.885975 5.610349 2.851489 0.000000 6 N 5.936386 5.187850 6.199058 3.087221 1.350480 7 N 7.632564 5.329544 5.677008 4.513080 2.192174 8 N 2.556075 5.270760 7.407015 2.761551 4.383727 9 N 9.349360 12.699859 13.144102 9.012922 10.177773 10 C 7.217039 5.847252 6.185887 4.073112 2.083092 11 C 6.596626 4.021805 5.278179 3.824260 1.345771 12 C 4.088698 3.015635 5.833346 2.422623 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879175 2.439746 3.848406 15 C 3.715604 3.808964 5.597708 2.963038 5.059023 16 C 1.737351 4.233434 7.162256 2.933081 4.267826 17 C 1.714705 6.345607 9.526642 4.978049 5.926468 18 C 2.543279 6.358557 8.776419 4.073328 5.346279 19 C 8.189046 11.583241 12.244468 7.978234 9.177930 20 C 3.982950 7.642468 9.473312 4.750203 6.058733 21 C 4.699423 8.734061 10.830315 6.072840 7.052442 22 C 6.073968 9.959531 11.626023 6.959858 7.963200 23 C 6.764816 10.225825 11.206181 6.764761 8.010564 24 C 6.297197 9.316561 9.900816 5.608230 7.150684 25 C 4.981854 7.997107 8.964112 4.470299 6.127098 26 C 5.267686 2.375001 3.626988 2.359587 3.018943 27 C 6.424919 3.624495 2.348469 2.650015 3.666277 28 C 7.595265 4.078340 1.344689 4.035677 4.684277 29 C 7.843591 3.617407 2.352822 4.949386 5.156985 30 C 6.931108 2.343744 3.610120 4.799675 4.716484 31 C 5.610750 1.354533 4.068748 3.687877 3.684021 32 H 8.004064 6.922260 6.827662 4.796023 3.125272 33 H 6.778801 3.415984 5.095973 4.316978 2.136106 34 H 4.101051 4.781559 5.739658 0.977851 3.246685 35 H 2.845503 2.292665 6.231234 3.357268 4.114677 36 H 2.448742 7.256443 10.606464 6.041849 6.850020 37 H 4.423623 8.745577 11.361486 6.575308 7.302202 38 H 6.770359 10.821834 12.674768 7.980911 8.811020 39 H 7.122471 9.755534 9.738034 5.796366 7.478854 40 H 4.926283 7.377168 7.954313 3.623142 5.631029 41 H 6.561190 4.513804 2.589674 2.250743 3.782267 42 H 8.877063 4.504802 2.597535 5.993739 6.126443 43 H 7.373273 2.555470 4.509985 5.769251 5.445821 44 H 4.151689 2.316257 6.157919 3.361806 2.072341 45 H 3.496631 3.845481 6.772848 2.721917 2.044253 46 H 4.208787 4.651895 5.471650 2.629846 5.188884 47 H 3.463749 4.389285 6.573068 3.945371 5.962497 48 H 4.611291 3.468070 4.882074 3.364861 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450116 6.443600 0.000000 9 N 9.191975 11.285774 7.632635 0.000000 10 C 1.321785 1.358185 5.746810 9.971490 0.000000 11 C 2.203600 1.322266 5.675255 11.354395 2.087132 12 C 2.434559 3.603242 3.376423 10.049544 3.473545 13 C 3.298541 4.421948 2.970838 10.012509 4.295788 14 C 4.611646 5.903355 2.477701 10.051607 5.733073 15 C 5.743414 6.944867 3.172310 10.365029 6.792024 16 C 4.715926 6.436304 1.304995 8.894184 5.989411 17 C 6.035492 8.042903 2.306719 7.760583 7.351294 18 C 5.249683 7.376245 1.378657 6.862566 6.556939 19 C 8.258409 10.409509 6.486788 1.163181 9.122543 20 C 5.640053 7.879829 2.462897 5.393198 6.865522 21 C 6.551594 8.803883 3.732645 4.832383 7.731864 22 C 7.276999 9.528799 4.877849 3.510261 8.350393 23 C 7.204006 9.418887 5.089921 2.592233 8.186497 24 C 6.382708 8.558195 4.252100 3.510965 7.368801 25 C 5.549490 7.751094 2.871178 4.833633 6.668307 26 C 4.025756 4.383104 4.427476 11.346584 4.661266 27 C 4.400409 4.501910 5.182644 11.510869 4.789652 28 C 5.486630 5.080461 6.532143 12.823987 5.638007 29 C 6.179203 5.532213 7.208577 13.916883 6.309595 30 C 5.919142 5.431492 6.690828 13.791372 6.212119 31 C 4.911359 4.876148 5.366192 12.572855 5.437281 32 H 2.101011 2.151116 6.367338 9.677880 1.081925 33 H 3.232455 2.149209 6.169128 12.297759 3.147015 34 H 3.259034 5.052390 1.909166 8.164060 4.405570 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905424 8.931133 3.350740 7.717316 8.204696 37 H 6.918064 9.122117 4.073501 5.635881 8.121099 38 H 8.106648 10.337718 5.835993 3.492965 9.147573 39 H 6.643620 8.709081 4.891967 3.494597 7.511285 40 H 5.140409 7.238435 2.525335 5.647573 6.237429 41 H 4.191292 4.574244 4.924599 10.701389 4.596540 42 H 7.127240 6.259273 8.281617 14.917959 7.135556 43 H 6.715958 6.098121 7.452818 14.705652 6.979618 44 H 3.262330 3.955784 4.086577 10.979613 4.118018 45 H 2.523947 4.187082 2.766767 9.224339 3.751688 46 H 5.647114 6.983144 2.990331 9.638429 6.682048 47 H 6.642248 7.932045 3.470389 10.546057 7.752097 48 H 6.087280 6.954632 4.179379 11.327154 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392018 1.554173 0.000000 14 C 4.798779 2.543997 1.566131 0.000000 15 C 5.900462 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969521 2.522641 1.504327 2.481264 17 C 7.214231 4.789529 4.817905 3.915590 4.672655 18 C 6.679915 4.387735 4.270434 3.670837 4.346814 19 C 10.391916 8.972302 8.928732 8.920191 9.263474 20 C 7.398475 5.368957 5.283193 4.933640 5.478399 21 C 8.385274 6.411825 6.528693 6.146399 6.769183 22 C 9.267093 7.492010 7.595354 7.344710 7.885266 23 C 9.273068 7.683519 7.629579 7.543541 7.934341 24 C 8.390432 6.839732 6.598433 6.599146 6.872942 25 C 7.412165 5.641157 5.343145 5.237147 5.562529 26 C 3.318742 2.518393 1.525001 2.537999 2.998038 27 C 3.750009 3.587764 2.534549 3.622799 3.664441 28 C 4.414685 4.729558 3.809677 4.770185 4.655593 29 C 4.715138 5.089838 4.354474 5.125940 5.093823 30 C 4.373485 4.400055 3.851707 4.424454 4.634584 31 C 3.677641 3.114001 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859021 3.599914 4.874418 5.924521 34 H 4.410020 2.664943 1.923682 2.471600 3.067171 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131577 5.747485 5.877202 4.951752 5.671771 37 H 8.624498 6.564743 6.820915 6.312943 7.046932 38 H 10.102378 8.352806 8.556932 8.275480 8.863709 39 H 8.642961 7.296932 6.939614 7.074874 7.214828 40 H 6.866398 5.154953 4.627393 4.613624 4.791191 41 H 4.043547 3.828279 2.726059 3.862696 3.817678 42 H 5.547867 6.138120 5.438361 6.176545 6.057198 43 H 5.015773 5.080936 4.701112 5.099687 5.347007 44 H 2.718237 1.091119 2.189607 2.812000 4.224004 45 H 3.299837 1.091289 2.177407 2.732535 4.178643 46 H 6.089387 4.226983 2.788241 2.170327 1.092454 47 H 6.849584 4.710798 3.515027 2.171380 1.092991 48 H 5.882589 4.241326 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028623 2.502870 3.717748 1.403200 22 C 5.979282 4.406365 3.774407 2.452364 2.424883 23 C 6.327736 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944539 3.764650 2.452509 2.425280 25 C 4.161826 3.764076 2.486885 3.718496 1.402609 26 C 3.865303 6.247974 5.756493 10.291534 6.763584 27 C 4.872209 7.236517 6.551007 10.521234 7.366524 28 C 6.127006 8.529815 7.904014 11.855473 8.746311 29 C 6.579275 8.992528 8.553771 12.908695 9.547264 30 C 5.875335 8.224134 7.968031 12.731900 9.097780 31 C 4.534173 6.862472 6.616151 11.492465 7.770223 32 H 6.775209 7.952551 7.069756 8.922557 7.168488 33 H 5.731834 7.624324 7.225376 11.305255 8.091921 34 H 2.424962 4.174893 3.159770 7.100837 3.773439 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491804 1.080595 2.215959 6.607607 2.940671 37 H 4.829056 2.741545 2.729862 4.583107 2.163347 38 H 6.866516 5.069324 4.648185 2.675323 3.408084 39 H 6.187381 5.883518 4.634031 2.675948 3.408586 40 H 3.784226 4.035152 2.687723 4.592600 2.152538 41 H 4.888302 7.131445 6.270167 9.754734 6.898844 42 H 7.643389 10.059172 9.630046 13.925765 10.617331 43 H 6.521598 8.786908 8.671811 13.628013 9.876391 44 H 3.380719 5.140501 5.009565 9.886040 6.131329 45 H 2.556097 3.926756 3.539933 8.133379 4.485732 46 H 2.767020 4.796514 4.187919 8.574012 5.084247 47 H 2.690500 4.482187 4.395343 9.435559 5.581935 48 H 3.436352 5.706913 5.403328 10.241741 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428346 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036880 9.077987 9.032043 7.923375 6.713080 27 C 8.699056 9.606449 9.360528 8.138296 7.054098 28 C 10.082316 10.989718 10.719051 9.474669 8.415056 29 C 10.847280 11.854358 11.709784 10.519737 9.378700 30 C 10.332495 11.439694 11.458108 10.362612 9.132390 31 C 8.979042 10.110210 10.190369 9.147509 7.885487 32 H 7.943650 8.395276 8.128037 7.365037 6.854858 33 H 9.105270 10.072007 10.136102 9.237104 8.178799 34 H 5.104359 5.999804 5.847220 4.730687 3.536765 35 H 6.804398 8.074373 8.403293 7.546322 6.171298 36 H 2.932214 4.252795 5.275675 5.288838 4.291822 37 H 1.085023 2.132935 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410841 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148280 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248800 9.041567 8.664541 7.390543 6.407663 42 H 11.924375 12.920363 12.746740 11.535999 10.416938 43 H 11.065031 12.224427 12.325617 11.275701 10.012769 44 H 7.095834 8.254567 8.567911 7.791586 6.555198 45 H 5.426081 6.526909 6.826063 6.107588 4.917574 46 H 6.441021 7.428543 7.307741 6.150737 4.920202 47 H 6.779435 7.936108 8.091526 7.126726 5.814439 48 H 7.832107 8.935125 8.935182 7.822345 6.540129 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629904 5.619070 6.440082 7.202252 7.211439 33 H 3.172070 3.703028 4.116861 4.106648 3.623221 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302222 8.312808 9.601028 10.033283 9.220305 37 H 8.340956 9.144525 10.515115 11.166624 10.527358 38 H 10.056295 10.630411 12.016031 12.851391 12.390617 39 H 8.145692 8.175625 9.457346 10.594621 10.579473 40 H 5.894177 6.118561 7.456549 8.468907 8.314530 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994399 4.058947 45 H 3.462984 4.491014 5.717397 6.142305 5.437674 46 H 3.324185 3.653526 4.732288 5.436888 5.220203 47 H 4.007456 4.726534 5.637321 5.957366 5.402894 48 H 2.666444 3.192163 3.926547 4.232578 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474624 0.000000 33 H 3.117314 4.163052 0.000000 34 H 4.435089 5.036645 4.986966 0.000000 35 H 2.835092 7.123748 4.777172 3.475617 0.000000 36 H 7.860577 8.756936 8.545845 5.217597 5.207685 37 H 9.150227 8.398958 9.278604 5.632695 6.818066 38 H 11.044923 9.150132 10.910423 7.023282 8.942728 39 H 9.441974 7.419254 9.515318 5.019745 8.084177 40 H 7.127326 6.491029 7.595102 2.753068 5.630428 41 H 3.369629 5.282309 4.264246 3.172368 4.523660 42 H 3.390745 7.983883 4.873750 6.933488 6.066399 43 H 2.136478 7.999743 4.121406 6.557028 4.578822 44 H 2.812316 5.156040 2.675545 3.644548 2.557509 45 H 4.109064 4.601944 3.786095 2.558159 3.022570 46 H 4.247106 7.425425 6.268180 2.647003 3.063004 47 H 4.426435 8.600799 6.839896 3.875615 2.512435 48 H 3.062672 7.887869 5.748522 3.742694 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312323 0.000000 38 H 4.712325 2.456639 0.000000 39 H 6.302782 4.960080 4.306718 0.000000 40 H 4.763979 4.301182 4.959072 2.472384 0.000000 41 H 8.208478 8.804997 10.087253 7.326252 5.427361 42 H 11.096040 12.249686 13.922771 11.569296 9.486813 43 H 9.734052 11.176910 13.144247 11.544598 9.236340 44 H 6.031466 7.107725 9.061908 8.306669 6.113710 45 H 4.832187 5.528436 7.345221 6.678894 4.606614 46 H 5.807442 6.876690 8.453528 6.377398 4.041554 47 H 5.372292 6.965093 8.864919 7.545367 5.158039 48 H 6.703048 8.112078 9.924213 8.087386 5.702744 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481229 5.994779 4.537599 0.000000 45 H 4.566661 7.201652 6.089240 1.771889 0.000000 46 H 3.494565 6.391081 6.054789 4.766834 4.410028 47 H 4.896179 6.870490 5.981922 4.905976 4.824390 48 H 3.557187 5.128725 4.539434 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845082626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000029 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1330. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3148 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2421 1731. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000079 0.000000613 0.000000258 2 9 0.000000282 0.000001049 0.000000626 3 9 -0.000000372 0.000000437 -0.000000084 4 8 -0.000000084 -0.000000005 -0.000000325 5 7 0.000000587 -0.000000027 0.000000238 6 7 0.000000832 -0.000000613 0.000000367 7 7 0.000000803 -0.000000478 0.000000359 8 7 -0.000000303 0.000000062 -0.000000149 9 7 -0.000000506 -0.000001948 -0.000001172 10 6 0.000000803 -0.000000771 0.000000304 11 6 0.000000894 0.000000001 0.000000624 12 6 0.000000473 0.000000023 0.000000331 13 6 0.000000101 0.000000510 0.000000137 14 6 -0.000000176 0.000000521 0.000000172 15 6 -0.000000536 0.000000773 -0.000000023 16 6 -0.000000010 0.000000373 0.000000041 17 6 -0.000000030 0.000000258 -0.000000037 18 6 -0.000000113 -0.000000172 0.000000035 19 6 -0.000000124 -0.000001823 -0.000000703 20 6 -0.000000195 -0.000000484 -0.000000306 21 6 -0.000000098 -0.000000638 -0.000000468 22 6 -0.000000139 -0.000001032 -0.000000543 23 6 -0.000000451 -0.000001212 -0.000000740 24 6 -0.000000510 -0.000001070 -0.000000907 25 6 -0.000000403 -0.000000730 -0.000000519 26 6 0.000000039 0.000000507 0.000000271 27 6 -0.000000121 0.000000370 0.000000002 28 6 -0.000000244 0.000000565 0.000000171 29 6 -0.000000023 0.000000941 0.000000321 30 6 0.000000149 0.000001076 0.000000473 31 6 0.000000081 0.000000930 0.000000460 32 1 0.000000925 -0.000001032 0.000000185 33 1 0.000000860 0.000000202 0.000000685 34 1 -0.000000184 -0.000000203 0.000000053 35 1 -0.000000037 0.000000909 0.000000332 36 1 0.000000037 0.000000163 0.000000091 37 1 0.000000082 -0.000000485 -0.000000153 38 1 -0.000000014 -0.000001187 -0.000000476 39 1 -0.000000569 -0.000001302 -0.000000893 40 1 -0.000000500 -0.000000599 -0.000000569 41 1 -0.000000278 0.000000114 -0.000000141 42 1 -0.000000085 0.000001064 0.000000397 43 1 0.000000210 0.000001360 0.000000711 44 1 0.000000583 0.000000447 0.000000521 45 1 0.000000472 0.000000064 0.000000396 46 1 -0.000000716 0.000000538 -0.000000269 47 1 -0.000000716 0.000000964 -0.000000077 48 1 -0.000000596 0.000000978 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000588 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 0.000000048 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 102 DE= -2.59D-11 DEPred=-1.53D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 -1 Eigenvalues --- 0.00193 0.00265 0.00303 0.00393 0.00472 Eigenvalues --- 0.00802 0.00947 0.01241 0.01431 0.01631 Eigenvalues --- 0.01798 0.01924 0.02044 0.02068 0.02074 Eigenvalues --- 0.02129 0.02141 0.02162 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02253 0.02255 0.02271 0.02299 0.02404 Eigenvalues --- 0.02483 0.02490 0.03109 0.04635 0.04640 Eigenvalues --- 0.04915 0.05106 0.05459 0.05542 0.05583 Eigenvalues --- 0.05735 0.06041 0.06510 0.06691 0.07163 Eigenvalues --- 0.07413 0.08541 0.08583 0.09892 0.12624 Eigenvalues --- 0.15112 0.15535 0.15808 0.15887 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16005 0.16018 Eigenvalues --- 0.16018 0.16121 0.16192 0.16923 0.18529 Eigenvalues --- 0.18998 0.19292 0.20836 0.22006 0.22126 Eigenvalues --- 0.22282 0.22941 0.23007 0.23349 0.23793 Eigenvalues --- 0.23975 0.24557 0.24789 0.24832 0.24972 Eigenvalues --- 0.25073 0.25139 0.25823 0.26240 0.26564 Eigenvalues --- 0.27379 0.29224 0.29470 0.29538 0.31103 Eigenvalues --- 0.32477 0.33470 0.34452 0.34516 0.34528 Eigenvalues --- 0.34634 0.34688 0.34826 0.35295 0.35358 Eigenvalues --- 0.35416 0.35437 0.35477 0.35492 0.35613 Eigenvalues --- 0.35697 0.35964 0.36112 0.36443 0.37035 Eigenvalues --- 0.39604 0.40515 0.41070 0.41898 0.42349 Eigenvalues --- 0.42893 0.44237 0.45361 0.45770 0.46525 Eigenvalues --- 0.46729 0.46830 0.47478 0.47539 0.47819 Eigenvalues --- 0.47986 0.48341 0.49134 0.50947 0.51412 Eigenvalues --- 0.52374 0.53791 0.54138 0.56070 0.59237 Eigenvalues --- 0.64006 0.67873 1.26182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.98099141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92729927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 -0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 -0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11676 0.00000 0.00000 0.00001 0.00001 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 -0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 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0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.667882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979011 6.698544 2 9 0 -1.994852 10.816555 2.790160 3 9 0 2.389857 9.347518 -0.042767 4 8 0 1.083863 8.428607 4.478996 5 7 0 1.111217 11.213436 5.091373 6 7 0 2.123742 10.940274 5.942238 7 7 0 2.684207 12.647513 4.567206 8 7 0 -0.489078 7.380162 6.492151 9 7 0 3.766014 4.200573 11.973165 10 6 0 3.039601 11.825024 5.587928 11 6 0 1.462964 12.228914 4.281326 12 6 0 -0.109882 10.438922 5.113594 13 6 0 -0.053385 9.196319 4.181821 14 6 0 -1.352371 8.343990 4.379153 15 6 0 -1.368973 7.118751 3.455543 16 6 0 -1.474968 7.895319 5.809769 17 6 0 -2.183588 7.277627 8.053904 18 6 0 -0.863877 7.030632 7.772014 19 6 0 2.981154 4.682662 11.262831 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110426 6.363702 10.063710 22 6 0 0.820134 5.787984 10.913045 23 6 0 2.016448 5.274523 10.390344 24 6 0 2.266068 5.346406 9.012742 25 6 0 1.325718 5.921527 8.172207 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187495 9.285902 1.973625 28 6 0 1.301715 9.710970 0.658687 29 6 0 0.337329 10.494434 0.043744 30 6 0 -0.781227 10.861123 0.785600 31 6 0 -0.893295 10.436209 2.099749 32 1 0 3.996163 11.881750 6.090256 33 1 0 0.807137 12.628781 3.520614 34 1 0 0.900370 7.982361 5.329519 35 1 0 -2.211013 8.978546 4.143417 36 1 0 -2.733785 7.069903 8.960447 37 1 0 -1.020516 6.777274 10.485575 38 1 0 0.631010 5.740866 11.980035 39 1 0 3.191125 4.949411 8.608504 40 1 0 1.514296 5.970389 7.105660 41 1 0 1.960588 8.673587 2.420556 42 1 0 0.460210 10.807774 -0.986854 43 1 0 -1.568149 11.472147 0.357353 44 1 0 -0.941389 11.088182 4.835029 45 1 0 -0.252762 10.114978 6.145853 46 1 0 -0.488799 6.497079 3.635190 47 1 0 -2.263932 6.518198 3.637243 48 1 0 -1.370862 7.426652 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926371 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795452 0.000000 5 N 5.446423 3.885970 5.610344 2.851496 0.000000 6 N 5.936389 5.187844 6.199030 3.087215 1.350480 7 N 7.632553 5.329531 5.677012 4.513098 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383732 9 N 9.349359 12.699858 13.144104 9.012922 10.177782 10 C 7.217037 5.847241 6.185865 4.073118 2.083091 11 C 6.596610 4.021794 5.278196 3.824282 1.345771 12 C 4.088686 3.015636 5.833345 2.422624 1.446184 13 C 4.036795 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848407 15 C 3.715611 3.808965 5.597712 2.963036 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267827 17 C 1.714705 6.345600 9.526643 4.978047 5.926460 18 C 2.543279 6.358552 8.776420 4.073326 5.346277 19 C 8.189045 11.583240 12.244471 7.978235 9.177939 20 C 3.982950 7.642464 9.473313 4.750202 6.058734 21 C 4.699425 8.734042 10.830302 6.072823 7.052408 22 C 6.073968 9.959515 11.626011 6.959844 7.963173 23 C 6.764815 10.225823 11.206183 6.764761 8.010570 24 C 6.297195 9.316572 9.900832 5.608246 7.150724 25 C 4.981851 7.997119 8.964128 4.470318 6.127140 26 C 5.267683 2.375001 3.626988 2.359587 3.018939 27 C 6.424918 3.624495 2.348469 2.650015 3.666273 28 C 7.595265 4.078340 1.344689 4.035676 4.684271 29 C 7.843590 3.617407 2.352822 4.949385 5.156978 30 C 6.931104 2.343744 3.610120 4.799675 4.716477 31 C 5.610745 1.354533 4.068748 3.687877 3.684015 32 H 8.004068 6.922249 6.827629 4.796024 3.125272 33 H 6.778778 3.415973 5.096015 4.317005 2.136106 34 H 4.101051 4.781560 5.739658 0.977851 3.246693 35 H 2.845502 2.292663 6.231234 3.357268 4.114676 36 H 2.448743 7.256436 10.606465 6.041846 6.850010 37 H 4.423625 8.745544 11.361460 6.575279 7.302139 38 H 6.770361 10.821810 12.674748 7.980890 8.810975 39 H 7.122468 9.755556 9.738062 5.796395 7.478920 40 H 4.926278 7.377194 7.954346 3.623185 5.631107 41 H 6.561191 4.513805 2.589674 2.250742 3.782265 42 H 8.877061 4.504802 2.597535 5.993738 6.126436 43 H 7.373268 2.555470 4.509985 5.769250 5.445813 44 H 4.151670 2.316258 6.157921 3.361806 2.072339 45 H 3.496623 3.845486 6.772846 2.721916 2.044254 46 H 4.208794 4.651897 5.471656 2.629843 5.188886 47 H 3.463760 4.389286 6.573072 3.945369 5.962498 48 H 4.611297 3.468073 4.882077 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443612 0.000000 9 N 9.191991 11.285802 7.632634 0.000000 10 C 1.321785 1.358185 5.746824 9.971518 0.000000 11 C 2.203600 1.322266 5.675263 11.354413 2.087132 12 C 2.434560 3.603242 3.376421 10.049541 3.473545 13 C 3.298534 4.421954 2.970838 10.012509 4.295787 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944874 3.172308 10.365025 6.792024 16 C 4.715932 6.436307 1.304995 8.894183 5.989418 17 C 6.035496 8.042896 2.306719 7.760582 7.351296 18 C 5.249690 7.376250 1.378657 6.862565 6.556948 19 C 8.258424 10.409535 6.486787 1.163181 9.122569 20 C 5.640063 7.879839 2.462897 5.393197 6.865536 21 C 6.551568 8.803852 3.732640 4.832384 7.731838 22 C 7.276978 9.528777 4.877845 3.510261 8.350375 23 C 7.204019 9.418908 5.089920 2.592233 8.186520 24 C 6.382759 8.558259 4.252102 3.510965 7.368867 25 C 5.549543 7.751156 2.871182 4.833634 6.668371 26 C 4.025741 4.383104 4.427475 11.346584 4.661255 27 C 4.400386 4.501915 5.182645 11.510870 4.789637 28 C 5.486605 5.080461 6.532144 12.823988 5.637986 29 C 6.179181 5.532205 7.208577 13.916883 6.309573 30 C 5.919124 5.431480 6.690827 13.791372 6.212100 31 C 4.911346 4.876139 5.366191 12.572854 5.437267 32 H 2.101011 2.151116 6.367354 9.677917 1.081925 33 H 3.232455 2.149209 6.169133 12.297774 3.147015 34 H 3.259036 5.052410 1.909167 8.164060 4.405581 35 H 5.086672 6.132218 3.322114 10.948006 6.144753 36 H 6.905427 8.931122 3.350740 7.717312 8.204696 37 H 6.918008 9.122049 4.073492 5.635883 8.121039 38 H 8.106607 10.337670 5.835988 3.492965 9.147531 39 H 6.643698 8.709181 4.891972 3.494596 7.511384 40 H 5.140499 7.238538 2.525343 5.647573 6.237533 41 H 4.191269 4.574256 4.924601 10.701390 4.596528 42 H 7.127216 6.259264 8.281617 14.917960 7.135531 43 H 6.715943 6.098105 7.452817 14.705651 6.979598 44 H 3.262333 3.955779 4.086570 10.979608 4.118018 45 H 2.523954 4.187081 2.766765 9.224333 3.751691 46 H 5.647108 6.983156 2.990328 9.638424 6.682050 47 H 6.642247 7.932050 3.470388 10.546053 7.752099 48 H 6.087271 6.954636 4.179377 11.327150 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900470 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969517 2.522640 1.504326 2.481264 17 C 7.214218 4.789516 4.817901 3.915590 4.672661 18 C 6.679913 4.387727 4.270431 3.670836 4.346815 19 C 10.391931 8.972299 8.928731 8.920190 9.263470 20 C 7.398479 5.368950 5.283190 4.933639 5.478399 21 C 8.385239 6.411791 6.528674 6.146393 6.769188 22 C 9.267066 7.491982 7.595338 7.344705 7.885269 23 C 9.273080 7.683514 7.629578 7.543539 7.934338 24 C 8.390483 6.839753 6.598446 6.599148 6.872932 25 C 7.412215 5.641181 5.343161 5.237150 5.562519 26 C 3.318751 2.518393 1.525001 2.537999 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729558 3.809677 4.770186 4.655597 29 C 4.715143 5.089838 4.354474 5.125940 5.093827 30 C 4.373482 4.400056 3.851707 4.424454 4.634587 31 C 3.677639 3.114001 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220393 6.637050 7.642810 33 H 1.081057 2.859019 3.599929 4.874422 5.924535 34 H 4.410038 2.664943 1.923682 2.471601 3.067169 35 H 4.907343 2.736547 2.168930 1.093389 2.154307 36 H 8.131560 5.747472 5.877198 4.951753 5.671778 37 H 8.624428 6.564686 6.820882 6.312932 7.046941 38 H 10.102328 8.352764 8.556909 8.275473 8.863716 39 H 8.643042 7.296970 6.939640 7.074880 7.214814 40 H 6.866487 5.155004 4.627427 4.613632 4.791172 41 H 4.043568 3.828277 2.726058 3.862698 3.817681 42 H 5.547871 6.138120 5.438361 6.176545 6.057201 43 H 5.015766 5.080937 4.701112 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089401 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486884 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291533 6.763582 27 C 4.872210 7.236516 6.551006 10.521235 7.366523 28 C 6.127007 8.529815 7.904013 11.855474 8.746311 29 C 6.579275 8.992526 8.553769 12.908695 9.547263 30 C 5.875334 8.224130 7.968029 12.731900 9.097778 31 C 4.534172 6.862468 6.616148 11.492464 7.770220 32 H 6.775218 7.952559 7.069770 8.922592 7.168508 33 H 5.731832 7.624303 7.225369 11.305267 8.091919 34 H 2.424963 4.174892 3.159769 7.100836 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829049 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408585 40 H 3.784229 4.035143 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270168 9.754736 6.898845 42 H 7.643389 10.059170 9.630045 13.925765 10.617330 43 H 6.521597 8.786903 8.671808 13.628012 9.876388 44 H 3.380710 5.140481 5.009551 9.886034 6.131317 45 H 2.556096 3.926743 3.539923 8.133372 4.485722 46 H 2.767020 4.796520 4.187920 8.574007 5.084246 47 H 2.690502 4.482197 4.395347 9.435556 5.581936 48 H 3.436352 5.706918 5.403329 10.241737 6.526339 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077972 9.032042 7.923389 6.713095 27 C 8.699041 9.606436 9.360528 8.138312 7.054115 28 C 10.082301 10.989705 10.719051 9.474684 8.415072 29 C 10.847264 11.854344 11.709784 10.519751 9.378715 30 C 10.332478 11.439679 11.458107 10.362625 9.132404 31 C 8.979024 10.110194 10.190367 9.147521 7.885500 32 H 7.943630 8.395263 8.128068 7.365112 6.854930 33 H 9.105231 10.071976 10.136110 9.237149 8.178844 34 H 5.104344 5.999791 5.847219 4.730700 3.536783 35 H 6.804391 8.074368 8.403292 7.546325 6.171303 36 H 2.932221 4.252799 5.275671 5.288829 4.291812 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248786 9.041555 8.664542 7.390560 6.407681 42 H 11.924359 12.920350 12.746740 11.536012 10.416953 43 H 11.065013 12.224412 12.325615 11.275712 10.012781 44 H 7.095795 8.254535 8.567903 7.791602 6.555216 45 H 5.426042 6.526876 6.826055 6.107605 4.917596 46 H 6.441027 7.428547 7.307737 6.150725 4.920188 47 H 6.779450 7.936119 8.091524 7.126710 5.814422 48 H 7.832110 8.935126 8.935178 7.822336 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629889 5.619047 6.440052 7.202223 7.211415 33 H 3.172093 3.703065 4.116898 4.106675 3.623233 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302218 8.312807 9.601027 10.033282 9.220302 37 H 8.340925 9.144497 10.515087 11.166595 10.527327 38 H 10.056272 10.630390 12.016010 12.851369 12.390594 39 H 8.145717 8.175653 9.457373 10.594647 10.579497 40 H 5.894209 6.118595 7.456581 8.468937 8.314558 41 H 2.147720 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744966 3.995997 4.936604 4.994403 4.058951 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324188 3.653531 4.732294 5.436894 5.220207 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192165 3.926550 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474607 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036655 4.986988 0.000000 35 H 2.835091 7.123749 4.777167 3.475618 0.000000 36 H 7.860572 8.756944 8.545819 5.217595 5.207686 37 H 9.150195 8.398903 9.278530 5.632668 6.818054 38 H 11.044899 9.150093 10.910370 7.023263 8.942720 39 H 9.441998 7.419366 9.515395 5.019770 8.084184 40 H 7.127355 6.491140 7.595183 2.753110 5.630437 41 H 3.369629 5.282289 4.264286 3.172368 4.523660 42 H 3.390745 7.983851 4.873776 6.933488 6.066397 43 H 2.136478 7.999720 4.121408 6.557029 4.578820 44 H 2.812319 5.156041 2.675532 3.644546 2.557505 45 H 4.109067 4.601949 3.786088 2.558158 3.022577 46 H 4.247109 7.425424 6.268201 2.646999 3.063004 47 H 4.426437 8.600799 6.839904 3.875613 2.512434 48 H 3.062675 7.887861 5.748539 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312345 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302770 4.960081 4.306718 0.000000 40 H 4.763964 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804971 10.087233 7.326282 5.427399 42 H 11.096039 12.249657 13.922749 11.569322 9.486842 43 H 9.734048 11.176879 13.144223 11.544621 9.236366 44 H 6.031445 7.107662 9.061862 8.306702 6.113752 45 H 4.832173 5.528373 7.345175 6.678930 4.606663 46 H 5.807448 6.876701 8.453536 6.377380 4.041529 47 H 5.372304 6.965118 8.864937 7.545342 5.158006 48 H 6.703054 8.112083 9.924217 8.087374 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994783 4.537602 0.000000 45 H 4.566658 7.201652 6.089243 1.771889 0.000000 46 H 3.494570 6.391087 6.054792 4.766831 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824392 48 H 3.557188 5.128729 4.539438 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844285276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000030 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 2849 2421. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2211 1155. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 0.000000628 0.000000298 2 9 0.000000367 0.000001033 0.000000610 3 9 -0.000000301 0.000000395 -0.000000108 4 8 -0.000000121 -0.000000055 -0.000000038 5 7 0.000000801 -0.000000278 0.000000639 6 7 0.000000417 -0.000000363 0.000000002 7 7 0.000001292 -0.000000292 0.000000440 8 7 -0.000000238 0.000000070 -0.000000147 9 7 -0.000000470 -0.000001972 -0.000001135 10 6 0.000000798 -0.000000828 0.000000368 11 6 0.000000529 -0.000000328 0.000000538 12 6 0.000000581 0.000000306 0.000000367 13 6 -0.000000006 0.000000317 0.000000149 14 6 -0.000000161 0.000000592 0.000000113 15 6 -0.000000600 0.000000814 -0.000000077 16 6 -0.000000011 0.000000349 0.000000205 17 6 -0.000000091 0.000000201 0.000000083 18 6 -0.000000085 -0.000000051 -0.000000301 19 6 -0.000000274 -0.000001716 -0.000000840 20 6 -0.000000204 -0.000000499 -0.000000382 21 6 -0.000000087 -0.000000700 -0.000000272 22 6 -0.000000211 -0.000001045 -0.000000489 23 6 -0.000000318 -0.000001276 -0.000000772 24 6 -0.000000415 -0.000001086 -0.000000764 25 6 -0.000000389 -0.000000673 -0.000000590 26 6 -0.000000001 0.000000538 0.000000156 27 6 -0.000000226 0.000000379 0.000000119 28 6 -0.000000221 0.000000593 0.000000105 29 6 -0.000000054 0.000000929 0.000000304 30 6 0.000000058 0.000001086 0.000000615 31 6 0.000000156 0.000000867 0.000000462 32 1 0.000000946 -0.000001022 0.000000198 33 1 0.000000835 0.000000276 0.000000589 34 1 -0.000000154 -0.000000090 -0.000000188 35 1 -0.000000001 0.000000880 0.000000346 36 1 -0.000000055 0.000000183 0.000000070 37 1 0.000000072 -0.000000561 -0.000000152 38 1 -0.000000047 -0.000001220 -0.000000502 39 1 -0.000000562 -0.000001249 -0.000000910 40 1 -0.000000457 -0.000000575 -0.000000527 41 1 -0.000000287 0.000000110 -0.000000145 42 1 -0.000000083 0.000001081 0.000000358 43 1 0.000000227 0.000001366 0.000000688 44 1 0.000000602 0.000000417 0.000000616 45 1 0.000000473 0.000000038 0.000000261 46 1 -0.000000699 0.000000525 -0.000000257 47 1 -0.000000691 0.000000970 -0.000000084 48 1 -0.000000597 0.000000938 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001972 RMS 0.000000588 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 0.000000055 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 103 DE= 3.00D-11 DEPred=-1.67D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 -1 Eigenvalues --- 0.00193 0.00250 0.00309 0.00396 0.00519 Eigenvalues --- 0.00794 0.00941 0.01213 0.01442 0.01629 Eigenvalues --- 0.01798 0.01924 0.02043 0.02068 0.02076 Eigenvalues --- 0.02129 0.02140 0.02162 0.02175 0.02186 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02253 0.02255 0.02271 0.02299 0.02402 Eigenvalues --- 0.02485 0.02490 0.03087 0.04631 0.04639 Eigenvalues --- 0.04869 0.05109 0.05471 0.05542 0.05579 Eigenvalues --- 0.05777 0.06020 0.06474 0.06691 0.07168 Eigenvalues --- 0.07415 0.08539 0.08592 0.09870 0.12626 Eigenvalues --- 0.15100 0.15531 0.15796 0.15896 0.15954 Eigenvalues --- 0.15995 0.16000 0.16002 0.16004 0.16017 Eigenvalues --- 0.16018 0.16119 0.16203 0.16940 0.18486 Eigenvalues --- 0.18952 0.19279 0.20814 0.22000 0.22060 Eigenvalues --- 0.22213 0.22927 0.22997 0.23358 0.23797 Eigenvalues --- 0.23980 0.24520 0.24782 0.24833 0.24976 Eigenvalues --- 0.25073 0.25141 0.25828 0.26243 0.26555 Eigenvalues --- 0.27375 0.29195 0.29474 0.29567 0.31119 Eigenvalues --- 0.32462 0.33481 0.34430 0.34476 0.34518 Eigenvalues --- 0.34575 0.34684 0.34804 0.35286 0.35355 Eigenvalues --- 0.35415 0.35438 0.35477 0.35491 0.35604 Eigenvalues --- 0.35692 0.35964 0.36110 0.36374 0.37064 Eigenvalues --- 0.39659 0.40501 0.41063 0.41904 0.42345 Eigenvalues --- 0.42876 0.44174 0.45361 0.45671 0.46530 Eigenvalues --- 0.46733 0.46828 0.47498 0.47542 0.47810 Eigenvalues --- 0.47984 0.48350 0.49113 0.50950 0.51394 Eigenvalues --- 0.52272 0.53765 0.54131 0.56102 0.59244 Eigenvalues --- 0.64097 0.67670 1.26188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-5.77496938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93026068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -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 0.000224 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.621387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979010 6.698547 2 9 0 -1.994853 10.816566 2.790160 3 9 0 2.389839 9.347496 -0.042777 4 8 0 1.083858 8.428612 4.478996 5 7 0 1.111229 11.213432 5.091372 6 7 0 2.123735 10.940275 5.942261 7 7 0 2.684248 12.647475 4.567200 8 7 0 -0.489078 7.380174 6.492155 9 7 0 3.766024 4.200589 11.973166 10 6 0 3.039612 11.825004 5.587947 11 6 0 1.463005 12.228886 4.281307 12 6 0 -0.109880 10.438932 5.113589 13 6 0 -0.053390 9.196326 4.181820 14 6 0 -1.352376 8.344001 4.379158 15 6 0 -1.368987 7.118762 3.455549 16 6 0 -1.474971 7.895329 5.809775 17 6 0 -2.183592 7.277621 8.053905 18 6 0 -0.863879 7.030634 7.772016 19 6 0 2.981163 4.682675 11.262832 20 6 0 0.123824 6.434243 8.682002 21 6 0 -0.110453 6.363645 10.063704 22 6 0 0.820109 5.787929 10.913038 23 6 0 2.016454 5.274532 10.390345 24 6 0 2.266101 5.346475 9.012751 25 6 0 1.325748 5.921592 8.172216 26 6 0 0.070939 9.646302 2.730031 27 6 0 1.187484 9.285893 1.973620 28 6 0 1.301702 9.710957 0.658679 29 6 0 0.337317 10.494424 0.043738 30 6 0 -0.781234 10.861121 0.785596 31 6 0 -0.893300 10.436212 2.099747 32 1 0 3.996166 11.881728 6.090291 33 1 0 0.807197 12.628744 3.520575 34 1 0 0.900365 7.982369 5.329519 35 1 0 -2.211017 8.978560 4.143425 36 1 0 -2.733790 7.069894 8.960446 37 1 0 -1.020568 6.777164 10.485566 38 1 0 0.630962 5.740764 11.980022 39 1 0 3.191182 4.949529 8.608518 40 1 0 1.514348 5.970499 7.105676 41 1 0 1.960575 8.673576 2.420550 42 1 0 0.460196 10.807759 -0.986862 43 1 0 -1.568155 11.472148 0.357350 44 1 0 -0.941379 11.088200 4.835019 45 1 0 -0.252766 10.114992 6.145848 46 1 0 -0.488814 6.497087 3.635192 47 1 0 -2.263947 6.518212 3.637253 48 1 0 -1.370880 7.426661 2.407124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926381 0.000000 3 F 8.717632 5.423027 0.000000 4 O 4.639534 4.246522 4.795453 0.000000 5 N 5.446434 3.885978 5.610352 2.851486 0.000000 6 N 5.936384 5.187852 6.199067 3.087221 1.350480 7 N 7.632567 5.329549 5.677009 4.513074 2.192174 8 N 2.556075 5.270760 7.407014 2.761551 4.383725 9 N 9.349361 12.699860 13.144102 9.012922 10.177769 10 C 7.217038 5.847256 6.185896 4.073110 2.083092 11 C 6.596630 4.021809 5.278175 3.824253 1.345771 12 C 4.088701 3.015634 5.833347 2.422623 1.446184 13 C 4.036799 2.886378 4.882565 1.403933 2.500467 14 C 2.848636 3.008532 5.879174 2.439746 3.848406 15 C 3.715601 3.808964 5.597706 2.963039 5.059023 16 C 1.737351 4.233435 7.162255 2.933081 4.267825 17 C 1.714705 6.345609 9.526641 4.978049 5.926470 18 C 2.543279 6.358558 8.776418 4.073328 5.346279 19 C 8.189046 11.583242 12.244468 7.978235 9.177927 20 C 3.982950 7.642469 9.473311 4.750203 6.058732 21 C 4.699423 8.734065 10.830318 6.072843 7.052448 22 C 6.073967 9.959535 11.626025 6.959861 7.963204 23 C 6.764816 10.225826 11.206181 6.764762 8.010560 24 C 6.297198 9.316558 9.900811 5.608226 7.150673 25 C 4.981855 7.997104 8.964107 4.470295 6.127086 26 C 5.267687 2.375001 3.626988 2.359587 3.018945 27 C 6.424918 3.624495 2.348469 2.650015 3.666279 28 C 7.595265 4.078340 1.344689 4.035677 4.684279 29 C 7.843592 3.617407 2.352822 4.949386 5.156988 30 C 6.931109 2.343744 3.610120 4.799675 4.716487 31 C 5.610751 1.354533 4.068748 3.687877 3.684023 32 H 8.004062 6.922264 6.827675 4.796021 3.125272 33 H 6.778809 3.415989 5.095962 4.316969 2.136106 34 H 4.101051 4.781558 5.739658 0.977851 3.246682 35 H 2.845503 2.292666 6.231234 3.357268 4.114677 36 H 2.448741 7.256445 10.606463 6.041849 6.850022 37 H 4.423622 8.745585 11.361491 6.575315 7.302216 38 H 6.770359 10.821840 12.674772 7.980917 8.811030 39 H 7.122472 9.755529 9.738026 5.796359 7.478836 40 H 4.926285 7.377163 7.954305 3.623132 5.631009 41 H 6.561190 4.513804 2.589674 2.250743 3.782267 42 H 8.877063 4.504802 2.597535 5.993739 6.126446 43 H 7.373274 2.555470 4.509985 5.769250 5.445824 44 H 4.151696 2.316256 6.157918 3.361806 2.072341 45 H 3.496633 3.845479 6.772849 2.721917 2.044253 46 H 4.208785 4.651895 5.471648 2.629847 5.188883 47 H 3.463745 4.389285 6.573066 3.945372 5.962497 48 H 4.611289 3.468070 4.882072 3.364862 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450112 6.443595 0.000000 9 N 9.191969 11.285763 7.632636 0.000000 10 C 1.321785 1.358185 5.746805 9.971479 0.000000 11 C 2.203600 1.322266 5.675252 11.354388 2.087132 12 C 2.434559 3.603243 3.376424 10.049545 3.473544 13 C 3.298542 4.421947 2.970838 10.012510 4.295789 14 C 4.611645 5.903354 2.477701 10.051608 5.733072 15 C 5.743414 6.944866 3.172311 10.365031 6.792024 16 C 4.715922 6.436302 1.304995 8.894184 5.989408 17 C 6.035489 8.042904 2.306719 7.760584 7.351292 18 C 5.249679 7.376242 1.378657 6.862566 6.556934 19 C 8.258402 10.409499 6.486788 1.163181 9.122532 20 C 5.640048 7.879823 2.462897 5.393198 6.865515 21 C 6.551597 8.803887 3.732646 4.832384 7.731866 22 C 7.277000 9.528801 4.877850 3.510261 8.350393 23 C 7.203999 9.418878 5.089921 2.592233 8.186487 24 C 6.382693 8.558176 4.252099 3.510965 7.368781 25 C 5.549474 7.751076 2.871177 4.833634 6.668287 26 C 4.025761 4.383105 4.427475 11.346585 4.661271 27 C 4.400416 4.501911 5.182644 11.510869 4.789658 28 C 5.486638 5.080464 6.532143 12.823987 5.638015 29 C 6.179211 5.532218 7.208576 13.916883 6.309604 30 C 5.919148 5.431498 6.690828 13.791373 6.212127 31 C 4.911364 4.876153 5.366192 12.572855 5.437286 32 H 2.101011 2.151117 6.367331 9.677865 1.081925 33 H 3.232455 2.149209 6.169126 12.297754 3.147015 34 H 3.259032 5.052384 1.909166 8.164061 4.405565 35 H 5.086669 6.132222 3.322114 10.948007 6.144753 36 H 6.905420 8.931134 3.350741 7.717317 8.204693 37 H 6.918074 9.122131 4.073503 5.635882 8.121109 38 H 8.106654 10.337726 5.835995 3.492965 9.147578 39 H 6.643598 8.709053 4.891966 3.494597 7.511256 40 H 5.140385 7.238407 2.525333 5.647573 6.237400 41 H 4.191300 4.574242 4.924598 10.701389 4.596545 42 H 7.127248 6.259279 8.281616 14.917960 7.135566 43 H 6.715964 6.098128 7.452818 14.705652 6.979626 44 H 3.262328 3.955786 4.086579 10.979615 4.118018 45 H 2.523944 4.187082 2.766768 9.224342 3.751686 46 H 5.647115 6.983140 2.990332 9.638432 6.682047 47 H 6.642248 7.932044 3.470390 10.546059 7.752096 48 H 6.087282 6.954631 4.179380 11.327157 6.993962 11 12 13 14 15 11 C 0.000000 12 C 2.524004 0.000000 13 C 3.392016 1.554173 0.000000 14 C 4.798779 2.543997 1.566131 0.000000 15 C 5.900460 3.918926 2.564087 1.534452 0.000000 16 C 5.454138 2.969522 2.522641 1.504327 2.481264 17 C 7.214234 4.789533 4.817906 3.915590 4.672654 18 C 6.679914 4.387738 4.270435 3.670837 4.346814 19 C 10.391910 8.972303 8.928733 8.920192 9.263476 20 C 7.398473 5.368959 5.283194 4.933640 5.478400 21 C 8.385281 6.411833 6.528697 6.146400 6.769182 22 C 9.267098 7.492017 7.595358 7.344711 7.885265 23 C 9.273063 7.683520 7.629580 7.543541 7.934342 24 C 8.390418 6.839727 6.598430 6.599146 6.872945 25 C 7.412150 5.641152 5.343141 5.237146 5.562532 26 C 3.318741 2.518393 1.525001 2.537999 2.998037 27 C 3.750005 3.587765 2.534549 3.622798 3.664440 28 C 4.414682 4.729559 3.809677 4.770185 4.655592 29 C 4.715138 5.089838 4.354474 5.125939 5.093822 30 C 4.373487 4.400055 3.851707 4.424454 4.634583 31 C 3.677643 3.114000 2.564722 3.127909 3.615239 32 H 3.132068 4.460406 5.220397 6.637047 7.642813 33 H 1.081057 2.859021 3.599910 4.874418 5.924518 34 H 4.410014 2.664943 1.923682 2.471600 3.067172 35 H 4.907348 2.736545 2.168929 1.093389 2.154307 36 H 8.131582 5.747489 5.877203 4.951752 5.671769 37 H 8.624513 6.564757 6.820922 6.312946 7.046930 38 H 10.102387 8.352816 8.556938 8.275482 8.863708 39 H 8.642938 7.296923 6.939609 7.074874 7.214832 40 H 6.866375 5.154941 4.627385 4.613623 4.791196 41 H 4.043541 3.828279 2.726059 3.862695 3.817677 42 H 5.547868 6.138120 5.438361 6.176544 6.057196 43 H 5.015777 5.080936 4.701112 5.099687 5.347007 44 H 2.718239 1.091119 2.189607 2.812002 4.224006 45 H 3.299837 1.091289 2.177407 2.732534 4.178643 46 H 6.089383 4.226984 2.788241 2.170327 1.092454 47 H 6.849583 4.710798 3.515027 2.171380 1.092991 48 H 5.882587 4.241326 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740420 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722698 3.028621 2.502870 3.717749 1.403200 22 C 5.979283 4.406364 3.774408 2.452365 2.424883 23 C 6.327736 5.206890 4.270346 1.429052 2.800966 24 C 5.545389 4.944540 3.764650 2.452510 2.425280 25 C 4.161825 3.764077 2.486885 3.718497 1.402609 26 C 3.865303 6.247975 5.756493 10.291534 6.763585 27 C 4.872209 7.236516 6.551006 10.521234 7.366524 28 C 6.127006 8.529815 7.904013 11.855474 8.746311 29 C 6.579275 8.992529 8.553771 12.908695 9.547264 30 C 5.875336 8.224135 7.968032 12.731901 9.097781 31 C 4.534174 6.862474 6.616152 11.492466 7.770224 32 H 6.775205 7.952545 7.069748 8.922543 7.168479 33 H 5.731836 7.624330 7.225378 11.305250 8.091920 34 H 2.424962 4.174893 3.159770 7.100837 3.773440 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491804 1.080595 2.215960 6.607608 2.940671 37 H 4.829057 2.741543 2.729863 4.583108 2.163347 38 H 6.866517 5.069323 4.648185 2.675324 3.408084 39 H 6.187380 5.883519 4.634031 2.675949 3.408586 40 H 3.784225 4.035154 2.687724 4.592601 2.152538 41 H 4.888301 7.131444 6.270166 9.754734 6.898844 42 H 7.643389 10.059172 9.630046 13.925765 10.617331 43 H 6.521599 8.786909 8.671812 13.628014 9.876392 44 H 3.380723 5.140508 5.009570 9.886043 6.131333 45 H 2.556097 3.926760 3.539936 8.133381 4.485734 46 H 2.767020 4.796512 4.187919 8.574014 5.084247 47 H 2.690500 4.482184 4.395342 9.435562 5.581935 48 H 3.436352 5.706912 5.403328 10.241743 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036884 9.077990 9.032044 7.923372 6.713076 27 C 8.699060 9.606452 9.360528 8.138293 7.054094 28 C 10.082319 10.989721 10.719051 9.474665 8.415052 29 C 10.847283 11.854361 11.709784 10.519733 9.378697 30 C 10.332499 11.439697 11.458108 10.362609 9.132387 31 C 8.979046 10.110213 10.190369 9.147506 7.885484 32 H 7.943650 8.395273 8.128024 7.365014 6.854836 33 H 9.105278 10.072012 10.136098 9.237091 8.178787 34 H 5.104363 5.999808 5.847221 4.730684 3.536761 35 H 6.804399 8.074374 8.403293 7.546321 6.171297 36 H 2.932211 4.252794 5.275676 5.288840 4.291824 37 H 1.085023 2.132935 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248803 9.041570 8.664540 7.390539 6.407659 42 H 11.924378 12.920366 12.746740 11.535995 10.416935 43 H 11.065035 12.224431 12.325618 11.275698 10.012766 44 H 7.095844 8.254576 8.567914 7.791583 6.555195 45 H 5.426091 6.526917 6.826066 6.107584 4.917569 46 H 6.441019 7.428542 7.307743 6.150741 4.920205 47 H 6.779432 7.936106 8.091528 7.126731 5.814443 48 H 7.832106 8.935125 8.935183 7.822347 6.540131 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629909 5.619078 6.440093 7.202264 7.211448 33 H 3.172065 3.703018 4.116851 4.106642 3.623219 34 H 3.195929 3.611603 4.996582 5.879365 5.635799 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302222 8.312808 9.601028 10.033284 9.220306 37 H 8.340963 9.144531 10.515121 11.166631 10.527365 38 H 10.056301 10.630416 12.016036 12.851396 12.390623 39 H 8.145686 8.175618 9.457339 10.594614 10.579467 40 H 5.894169 6.118552 7.456541 8.468900 8.314523 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744965 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324184 3.653524 4.732287 5.436887 5.220202 47 H 4.007456 4.726533 5.637320 5.957365 5.402893 48 H 2.666443 3.192162 3.926546 4.232576 3.843508 31 32 33 34 35 31 C 0.000000 32 H 6.474631 0.000000 33 H 3.117313 4.163052 0.000000 34 H 4.435089 5.036642 4.986959 0.000000 35 H 2.835093 7.123748 4.777175 3.475617 0.000000 36 H 7.860578 8.756931 8.545853 5.217597 5.207685 37 H 9.150234 8.398966 9.278621 5.632701 6.818068 38 H 11.044928 9.150135 10.910434 7.023287 8.942729 39 H 9.441969 7.419221 9.515298 5.019740 8.084175 40 H 7.127320 6.490998 7.595080 2.753058 5.630427 41 H 3.369629 5.282317 4.264234 3.172368 4.523660 42 H 3.390745 7.983896 4.873744 6.933488 6.066399 43 H 2.136478 7.999753 4.121408 6.557028 4.578823 44 H 2.812315 5.156040 2.675548 3.644549 2.557511 45 H 4.109063 4.601942 3.786097 2.558161 3.022568 46 H 4.247106 7.425425 6.268175 2.647004 3.063004 47 H 4.426435 8.600798 6.839894 3.875615 2.512434 48 H 3.062672 7.887872 5.748518 3.742694 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312317 0.000000 38 H 4.712323 2.456639 0.000000 39 H 6.302785 4.960080 4.306718 0.000000 40 H 4.763982 4.301182 4.959072 2.472384 0.000000 41 H 8.208477 8.805003 10.087258 7.326245 5.427352 42 H 11.096040 12.249692 13.922776 11.569289 9.486806 43 H 9.734054 11.176917 13.144253 11.544592 9.236334 44 H 6.031472 7.107740 9.061919 8.306661 6.113701 45 H 4.832190 5.528451 7.345232 6.678887 4.606603 46 H 5.807440 6.876687 8.453527 6.377404 4.041561 47 H 5.372289 6.965087 8.864915 7.545374 5.158048 48 H 6.703046 8.112076 9.924212 8.087390 5.702748 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994778 4.537597 0.000000 45 H 4.566662 7.201652 6.089238 1.771889 0.000000 46 H 3.494563 6.391080 6.054788 4.766835 4.410029 47 H 4.896177 6.870489 5.981921 4.905978 4.824389 48 H 3.557186 5.128724 4.539433 4.414296 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293910 0.0722099 0.0655455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845258653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000037 -0.000008 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3014 2546. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2459 1406. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000071 0.000000582 0.000000289 2 9 0.000000276 0.000001040 0.000000627 3 9 -0.000000373 0.000000444 -0.000000092 4 8 -0.000000043 -0.000000020 -0.000000453 5 7 0.000000517 0.000000051 0.000000148 6 7 0.000000961 -0.000000678 0.000000506 7 7 0.000000689 -0.000000545 0.000000319 8 7 -0.000000333 0.000000074 -0.000000164 9 7 -0.000000507 -0.000001952 -0.000001174 10 6 0.000000775 -0.000000747 0.000000265 11 6 0.000000992 0.000000092 0.000000654 12 6 0.000000467 -0.000000092 0.000000294 13 6 0.000000139 0.000000590 0.000000140 14 6 -0.000000177 0.000000441 0.000000176 15 6 -0.000000529 0.000000790 -0.000000002 16 6 -0.000000003 0.000000422 -0.000000047 17 6 -0.000000019 0.000000305 -0.000000091 18 6 -0.000000137 -0.000000243 0.000000221 19 6 -0.000000167 -0.000001787 -0.000000747 20 6 -0.000000184 -0.000000483 -0.000000293 21 6 -0.000000074 -0.000000634 -0.000000555 22 6 -0.000000060 -0.000001060 -0.000000580 23 6 -0.000000496 -0.000001197 -0.000000726 24 6 -0.000000539 -0.000001064 -0.000000883 25 6 -0.000000422 -0.000000734 -0.000000453 26 6 0.000000061 0.000000494 0.000000297 27 6 -0.000000064 0.000000354 -0.000000048 28 6 -0.000000300 0.000000575 0.000000206 29 6 0.000000015 0.000000936 0.000000312 30 6 0.000000175 0.000001069 0.000000450 31 6 0.000000007 0.000000978 0.000000447 32 1 0.000000905 -0.000001033 0.000000174 33 1 0.000000876 0.000000192 0.000000716 34 1 -0.000000219 -0.000000236 0.000000172 35 1 -0.000000043 0.000000943 0.000000326 36 1 0.000000064 0.000000151 0.000000082 37 1 0.000000084 -0.000000477 -0.000000143 38 1 -0.000000002 -0.000001185 -0.000000482 39 1 -0.000000576 -0.000001310 -0.000000878 40 1 -0.000000497 -0.000000610 -0.000000590 41 1 -0.000000286 0.000000121 -0.000000138 42 1 -0.000000087 0.000001058 0.000000412 43 1 0.000000204 0.000001359 0.000000716 44 1 0.000000574 0.000000463 0.000000494 45 1 0.000000456 0.000000075 0.000000452 46 1 -0.000000710 0.000000544 -0.000000270 47 1 -0.000000720 0.000000960 -0.000000078 48 1 -0.000000596 0.000000986 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001952 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000069 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= 6.23D-11 DEPred=-2.62D-11 R=-2.38D+00 Trust test=-2.38D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 1 Eigenvalues --- 0.00192 0.00267 0.00303 0.00393 0.00473 Eigenvalues --- 0.00809 0.00947 0.01238 0.01435 0.01632 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02069 Eigenvalues --- 0.02129 0.02142 0.02162 0.02175 0.02187 Eigenvalues --- 0.02195 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02253 0.02257 0.02271 0.02299 0.02406 Eigenvalues --- 0.02484 0.02491 0.03096 0.04637 0.04642 Eigenvalues --- 0.04906 0.05111 0.05461 0.05542 0.05583 Eigenvalues --- 0.05729 0.06041 0.06506 0.06688 0.07167 Eigenvalues --- 0.07409 0.08540 0.08587 0.09891 0.12624 Eigenvalues --- 0.15109 0.15540 0.15821 0.15896 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16005 0.16017 Eigenvalues --- 0.16018 0.16117 0.16202 0.16931 0.18520 Eigenvalues --- 0.18982 0.19277 0.20878 0.22008 0.22132 Eigenvalues --- 0.22294 0.22946 0.23018 0.23349 0.23793 Eigenvalues --- 0.23987 0.24558 0.24787 0.24833 0.24976 Eigenvalues --- 0.25074 0.25139 0.25825 0.26259 0.26560 Eigenvalues --- 0.27391 0.29196 0.29465 0.29577 0.31101 Eigenvalues --- 0.32514 0.33472 0.34448 0.34498 0.34522 Eigenvalues --- 0.34602 0.34690 0.34807 0.35300 0.35360 Eigenvalues --- 0.35416 0.35440 0.35478 0.35492 0.35613 Eigenvalues --- 0.35700 0.35965 0.36113 0.36411 0.37084 Eigenvalues --- 0.39722 0.40506 0.41108 0.41932 0.42347 Eigenvalues --- 0.42896 0.44261 0.45360 0.45757 0.46549 Eigenvalues --- 0.46738 0.46828 0.47471 0.47547 0.47820 Eigenvalues --- 0.47985 0.48362 0.49173 0.50938 0.51509 Eigenvalues --- 0.52359 0.53786 0.54138 0.56068 0.59215 Eigenvalues --- 0.64019 0.67614 1.26242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-7.79031530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91835690D-03 Quartic linear search produced a step of -0.87554. Iteration 1 RMS(Cart)= 0.00003185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 -0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 -0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 -0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 -0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 -0.00000 0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 -0.00000 0.00000 -0.00000 2.46608 R14 2.60528 0.00000 -0.00000 0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 -0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 -0.00000 0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 -0.00000 0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 -0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 -0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 -0.00000 0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 -0.00000 0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 -0.00000 0.00000 -0.00000 2.84277 R25 2.06621 0.00000 0.00000 -0.00000 0.00000 2.06621 R26 2.06444 -0.00000 -0.00000 0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 0.00000 2.06491 R29 2.59251 -0.00000 -0.00000 0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 -0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 -0.00000 0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 -0.00000 0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 0.00000 2.05040 R37 2.65103 -0.00000 -0.00000 0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 -0.00000 0.00000 -0.00000 2.61952 R41 2.04993 0.00000 -0.00000 0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 -0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 -0.00000 0.00000 2.63952 R45 2.62038 -0.00000 -0.00000 0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 -0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 -0.00000 -0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 -0.00000 0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 -0.00000 0.00000 -0.00000 1.56429 A2 1.85631 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1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 -0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 -0.00000 0.00000 -0.00000 1.90650 A25 1.91537 0.00000 -0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 0.00000 -0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 -0.00000 0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 -0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 -0.00000 0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 -0.00000 0.00000 1.89621 A37 1.89602 0.00000 -0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 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2.09414 A58 2.09555 0.00000 -0.00000 -0.00000 -0.00000 2.09555 A59 2.09349 -0.00000 0.00000 -0.00000 0.00000 2.09350 A60 2.09018 0.00000 -0.00000 0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 -0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 -0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 -0.00000 0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 -0.00000 0.00000 2.09117 A66 2.10003 -0.00000 -0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 -0.00000 0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 -0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 0.00000 2.06971 A73 2.07632 -0.00000 -0.00000 0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 -0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 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-3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 0.00000 -0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 -0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 -0.00000 0.00000 -0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 0.00000 0.00049 D109 3.14082 -0.00000 -0.00000 0.00000 0.00000 3.14082 D110 -0.00086 -0.00000 -0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D114 0.00049 0.00000 0.00000 -0.00000 0.00000 0.00049 D115 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00065 D116 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 -0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 -0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 -0.00000 0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 -0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 -0.00000 0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.715390D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965433 7.978995 6.698539 2 9 0 -1.994849 10.816562 2.790165 3 9 0 2.389852 9.347511 -0.042769 4 8 0 1.083861 8.428603 4.478996 5 7 0 1.111223 11.213433 5.091372 6 7 0 2.123752 10.940266 5.942231 7 7 0 2.684214 12.647509 4.567202 8 7 0 -0.489078 7.380167 6.492153 9 7 0 3.766018 4.200590 11.973171 10 6 0 3.039611 11.825014 5.587918 11 6 0 1.462968 12.228914 4.281327 12 6 0 -0.109878 10.438922 5.113596 13 6 0 -0.053385 9.196319 4.181823 14 6 0 -1.352373 8.343994 4.379155 15 6 0 -1.368980 7.118757 3.455543 16 6 0 -1.474970 7.895320 5.809770 17 6 0 -2.183594 7.277609 8.053899 18 6 0 -0.863880 7.030627 7.772013 19 6 0 2.981157 4.682675 11.262836 20 6 0 0.123823 6.434239 8.682000 21 6 0 -0.110433 6.363692 10.063708 22 6 0 0.820128 5.787978 10.913045 23 6 0 2.016449 5.274530 10.390347 24 6 0 2.266076 5.346423 9.012747 25 6 0 1.325723 5.921539 8.172209 26 6 0 0.070946 9.646303 2.730035 27 6 0 1.187492 9.285899 1.973625 28 6 0 1.301712 9.710968 0.658687 29 6 0 0.337328 10.494434 0.043745 30 6 0 -0.781226 10.861127 0.785602 31 6 0 -0.893294 10.436212 2.099751 32 1 0 3.996176 11.881736 6.090241 33 1 0 0.807138 12.628786 3.520621 34 1 0 0.900368 7.982361 5.329520 35 1 0 -2.211013 8.978553 4.143421 36 1 0 -2.733793 7.069876 8.960438 37 1 0 -1.020529 6.777253 10.485572 38 1 0 0.630999 5.740853 11.980034 39 1 0 3.191138 4.949439 8.608510 40 1 0 1.514306 5.970408 7.105664 41 1 0 1.960584 8.673582 2.420555 42 1 0 0.460208 10.807774 -0.986853 43 1 0 -1.568147 11.472154 0.357357 44 1 0 -0.941383 11.088183 4.835033 45 1 0 -0.252756 10.114979 6.145855 46 1 0 -0.488806 6.497082 3.635187 47 1 0 -2.263939 6.518205 3.637243 48 1 0 -1.370870 7.426659 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926379 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639536 4.246522 4.795452 0.000000 5 N 5.446439 3.885968 5.610344 2.851497 0.000000 6 N 5.936407 5.187841 6.199024 3.087212 1.350480 7 N 7.632571 5.329527 5.677011 4.513101 2.192174 8 N 2.556075 5.270757 7.407016 2.761549 4.383729 9 N 9.349359 12.699854 13.144103 9.012920 10.177773 10 C 7.217056 5.847238 6.185859 4.073117 2.083091 11 C 6.596625 4.021791 5.278200 3.824285 1.345771 12 C 4.088702 3.015636 5.833345 2.422624 1.446184 13 C 4.036801 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879175 2.439746 3.848408 15 C 3.715602 3.808964 5.597709 2.963035 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267830 17 C 1.714705 6.345606 9.526643 4.978050 5.926474 18 C 2.543279 6.358554 8.776419 4.073327 5.346282 19 C 8.189045 11.583237 12.244470 7.978233 9.177931 20 C 3.982950 7.642464 9.473312 4.750201 6.058735 21 C 4.699424 8.734043 10.830304 6.072825 7.052415 22 C 6.073968 9.959516 11.626013 6.959846 7.963177 23 C 6.764815 10.225821 11.206182 6.764759 8.010564 24 C 6.297195 9.316567 9.900828 5.608240 7.150711 25 C 4.981852 7.997116 8.964124 4.470313 6.127129 26 C 5.267687 2.375001 3.626988 2.359587 3.018938 27 C 6.424920 3.624495 2.348469 2.650015 3.666273 28 C 7.595267 4.078340 1.344689 4.035676 4.684271 29 C 7.843592 3.617407 2.352822 4.949385 5.156977 30 C 6.931109 2.343744 3.610120 4.799675 4.716475 31 C 5.610751 1.354533 4.068748 3.687877 3.684013 32 H 8.004087 6.922246 6.827619 4.796021 3.125272 33 H 6.778791 3.415970 5.096027 4.317012 2.136106 34 H 4.101053 4.781559 5.739659 0.977851 3.246691 35 H 2.845505 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256444 10.606465 6.041850 6.850029 37 H 4.423624 8.745548 11.361465 6.575284 7.302154 38 H 6.770361 10.821811 12.674752 7.980893 8.810983 39 H 7.122469 9.755550 9.738056 5.796386 7.478899 40 H 4.926280 7.377189 7.954339 3.623174 5.631089 41 H 6.561192 4.513804 2.589675 2.250742 3.782265 42 H 8.877063 4.504802 2.597535 5.993738 6.126435 43 H 7.373273 2.555470 4.509985 5.769250 5.445811 44 H 4.151685 2.316258 6.157923 3.361807 2.072339 45 H 3.496641 3.845486 6.772846 2.721916 2.044254 46 H 4.208785 4.651896 5.471652 2.629842 5.188886 47 H 3.463746 4.389286 6.573069 3.945369 5.962498 48 H 4.611290 3.468071 4.882075 3.364858 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450123 6.443610 0.000000 9 N 9.191981 11.285793 7.632635 0.000000 10 C 1.321785 1.358185 5.746821 9.971508 0.000000 11 C 2.203600 1.322266 5.675261 11.354404 2.087132 12 C 2.434560 3.603242 3.376417 10.049534 3.473545 13 C 3.298532 4.421954 2.970836 10.012506 4.295785 14 C 4.611646 5.903358 2.477700 10.051607 5.733074 15 C 5.743407 6.944873 3.172312 10.365032 6.792022 16 C 4.715935 6.436311 1.304995 8.894184 5.989421 17 C 6.035514 8.042912 2.306719 7.760582 7.351315 18 C 5.249697 7.376256 1.378657 6.862565 6.556955 19 C 8.258415 10.409528 6.486788 1.163181 9.122561 20 C 5.640065 7.879841 2.462897 5.393198 6.865539 21 C 6.551579 8.803862 3.732640 4.832384 7.731850 22 C 7.276984 9.528783 4.877846 3.510262 8.350383 23 C 7.204013 9.418904 5.089921 2.592233 8.186515 24 C 6.382742 8.558245 4.252103 3.510965 7.368850 25 C 5.549529 7.751145 2.871183 4.833634 6.668358 26 C 4.025736 4.383103 4.427474 11.346581 4.661250 27 C 4.400380 4.501915 5.182644 11.510868 4.789631 28 C 5.486598 5.080460 6.532143 12.823986 5.637979 29 C 6.179175 5.532202 7.208576 13.916882 6.309567 30 C 5.919120 5.431476 6.690826 13.791370 6.212094 31 C 4.911342 4.876136 5.366190 12.572851 5.437262 32 H 2.101011 2.151116 6.367351 9.677905 1.081925 33 H 3.232455 2.149209 6.169131 12.297767 3.147015 34 H 3.259031 5.052410 1.909166 8.164058 4.405578 35 H 5.086671 6.132217 3.322114 10.948006 6.144752 36 H 6.905450 8.931144 3.350740 7.717313 8.204720 37 H 6.918029 9.122068 4.073492 5.635883 8.121061 38 H 8.106619 10.337682 5.835989 3.492965 9.147545 39 H 6.643671 8.709158 4.891973 3.494596 7.511356 40 H 5.140475 7.238518 2.525345 5.647573 6.237509 41 H 4.191263 4.574257 4.924599 10.701389 4.596523 42 H 7.127211 6.259261 8.281616 14.917958 7.135525 43 H 6.715939 6.098100 7.452816 14.705648 6.979593 44 H 3.262334 3.955779 4.086565 10.979599 4.118018 45 H 2.523955 4.187081 2.766761 9.224324 3.751692 46 H 5.647105 6.983155 2.990333 9.638433 6.682047 47 H 6.642246 7.932050 3.470392 10.546062 7.752097 48 H 6.087268 6.954634 4.179380 11.327157 6.993952 11 12 13 14 15 11 C 0.000000 12 C 2.524002 0.000000 13 C 3.392029 1.554173 0.000000 14 C 4.798783 2.543997 1.566131 0.000000 15 C 5.900471 3.918925 2.564086 1.534452 0.000000 16 C 5.454142 2.969520 2.522641 1.504327 2.481264 17 C 7.214232 4.789528 4.817905 3.915590 4.672655 18 C 6.679918 4.387730 4.270432 3.670836 4.346815 19 C 10.391924 8.972292 8.928728 8.920191 9.263477 20 C 7.398479 5.368949 5.283190 4.933639 5.478401 21 C 8.385246 6.411795 6.528676 6.146394 6.769189 22 C 9.267070 7.491983 7.595339 7.344706 7.885272 23 C 9.273075 7.683509 7.629575 7.543540 7.934344 24 C 8.390470 6.839742 6.598441 6.599149 6.872940 25 C 7.412205 5.641171 5.343156 5.237151 5.562526 26 C 3.318752 2.518393 1.525001 2.537999 2.998039 27 C 3.750028 3.587764 2.534549 3.622799 3.664442 28 C 4.414700 4.729558 3.809677 4.770186 4.655594 29 C 4.715144 5.089839 4.354474 5.125940 5.093824 30 C 4.373481 4.400056 3.851707 4.424454 4.634584 31 C 3.677638 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460407 5.220390 6.637048 7.642807 33 H 1.081057 2.859019 3.599932 4.874424 5.924537 34 H 4.410039 2.664941 1.923682 2.471601 3.067172 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131578 5.747486 5.877203 4.951753 5.671770 37 H 8.624443 6.564695 6.820887 6.312933 7.046939 38 H 10.102336 8.352767 8.556911 8.275474 8.863717 39 H 8.643023 7.296955 6.939632 7.074881 7.214824 40 H 6.866470 5.154990 4.627419 4.613633 4.791182 41 H 4.043573 3.828277 2.726058 3.862697 3.817679 42 H 5.547872 6.138120 5.438361 6.176544 6.057199 43 H 5.015764 5.080937 4.701113 5.099686 5.347007 44 H 2.718228 1.091119 2.189606 2.811995 4.224001 45 H 3.299833 1.091289 2.177408 2.732540 4.178646 46 H 6.089402 4.226982 2.788240 2.170327 1.092454 47 H 6.849590 4.710799 3.515027 2.171381 1.092991 48 H 5.882597 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545391 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486885 3.718497 1.402609 26 C 3.865303 6.247974 5.756491 10.291531 6.763582 27 C 4.872210 7.236517 6.551006 10.521233 7.366523 28 C 6.127006 8.529816 7.904013 11.855473 8.746310 29 C 6.579275 8.992528 8.553770 12.908694 9.547262 30 C 5.875335 8.224133 7.968029 12.731898 9.097777 31 C 4.534173 6.862472 6.616149 11.492462 7.770220 32 H 6.775221 7.952578 7.069778 8.922582 7.168512 33 H 5.731834 7.624315 7.225373 11.305261 8.091920 34 H 2.424964 4.174894 3.159769 7.100834 3.773437 35 H 2.119404 4.264481 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829049 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187385 5.883512 4.634031 2.675948 3.408586 40 H 3.784231 4.035144 2.687723 4.592601 2.152538 41 H 4.888303 7.131446 6.270168 9.754734 6.898844 42 H 7.643389 10.059172 9.630045 13.925764 10.617330 43 H 6.521597 8.786907 8.671809 13.628010 9.876387 44 H 3.380711 5.140492 5.009553 9.886026 6.131315 45 H 2.556100 3.926759 3.539928 8.133364 4.485721 46 H 2.767020 4.796514 4.187921 8.574016 5.084250 47 H 2.690501 4.482187 4.395346 9.435565 5.581939 48 H 3.436352 5.706913 5.403329 10.241744 6.526342 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077973 9.032040 7.923384 6.713091 27 C 8.699043 9.606438 9.360527 8.138307 7.054111 28 C 10.082303 10.989706 10.719050 9.474680 8.415068 29 C 10.847266 11.854346 11.709783 10.519747 9.378711 30 C 10.332480 11.439680 11.458105 10.362621 9.132400 31 C 8.979026 10.110195 10.190365 9.147517 7.885497 32 H 7.943644 8.395273 8.128062 7.365093 6.854915 33 H 9.105236 10.071979 10.136106 9.237140 8.178837 34 H 5.104346 5.999792 5.847218 4.730696 3.536778 35 H 6.804391 8.074367 8.403292 7.546325 6.171303 36 H 2.932221 4.252799 5.275671 5.288829 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248788 9.041557 8.664541 7.390555 6.407677 42 H 11.924361 12.920351 12.746739 11.536009 10.416949 43 H 11.065015 12.224413 12.325614 11.275709 10.012778 44 H 7.095798 8.254535 8.567897 7.791591 6.555207 45 H 5.426047 6.526877 6.826049 6.107594 4.917585 46 H 6.441029 7.428551 7.307745 6.150735 4.920198 47 H 6.779449 7.936121 8.091531 7.126721 5.814431 48 H 7.832111 8.935129 8.935184 7.822344 6.540128 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629883 5.619040 6.440043 7.202214 7.211408 33 H 3.172099 3.703074 4.116908 4.106682 3.623237 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302223 8.312809 9.601029 10.033284 9.220306 37 H 8.340930 9.144501 10.515092 11.166600 10.527331 38 H 10.056275 10.630393 12.016013 12.851372 12.390597 39 H 8.145710 8.175646 9.457367 10.594641 10.579491 40 H 5.894202 6.118588 7.456575 8.468931 8.314553 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936605 4.994404 4.058952 45 H 3.462985 4.491012 5.717395 6.142306 5.437676 46 H 3.324185 3.653527 4.732290 5.436890 5.220203 47 H 4.007457 4.726535 5.637322 5.957366 5.402894 48 H 2.666444 3.192164 3.926548 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474601 0.000000 33 H 3.117325 4.163051 0.000000 34 H 4.435089 5.036651 4.986990 0.000000 35 H 2.835091 7.123748 4.777166 3.475619 0.000000 36 H 7.860578 8.756970 8.545835 5.217597 5.207687 37 H 9.150200 8.398928 9.278542 5.632672 6.818054 38 H 11.044901 9.150110 10.910376 7.023265 8.942720 39 H 9.441992 7.419333 9.515379 5.019763 8.084184 40 H 7.127349 6.491114 7.595170 2.753100 5.630438 41 H 3.369629 5.282281 4.264296 3.172369 4.523660 42 H 3.390745 7.983842 4.873783 6.933489 6.066397 43 H 2.136478 7.999713 4.121409 6.557029 4.578821 44 H 2.812320 5.156042 2.675530 3.644544 2.557504 45 H 4.109067 4.601950 3.786087 2.558155 3.022578 46 H 4.247107 7.425420 6.268204 2.647003 3.063004 47 H 4.426436 8.600797 6.839906 3.875616 2.512435 48 H 3.062673 7.887857 5.748541 3.742694 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312345 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302771 4.960081 4.306718 0.000000 40 H 4.763965 4.301181 4.959073 2.472385 0.000000 41 H 8.208479 8.804976 10.087236 7.326275 5.427390 42 H 11.096041 12.249661 13.922752 11.569316 9.486836 43 H 9.734053 11.176883 13.144225 11.544615 9.236361 44 H 6.031459 7.107670 9.061864 8.306687 6.113739 45 H 4.832192 5.528384 7.345178 6.678913 4.606648 46 H 5.807440 6.876700 8.453539 6.377393 4.041542 47 H 5.372291 6.965112 8.864937 7.545356 5.158020 48 H 6.703047 8.112082 9.924219 8.087385 5.702740 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994784 4.537603 0.000000 45 H 4.566657 7.201653 6.089243 1.771889 0.000000 46 H 3.494566 6.391083 6.054789 4.766830 4.410028 47 H 4.896180 6.870491 5.981922 4.905972 4.824394 48 H 3.557188 5.128726 4.539435 4.414293 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293910 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843430041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000000 -0.000009 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000041 0.000003 -0.000010 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3014 2546. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2211 1155. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 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 0.000000073 0.000000608 0.000000200 2 9 0.000000272 0.000001054 0.000000659 3 9 -0.000000399 0.000000441 -0.000000046 4 8 -0.000000059 -0.000000003 -0.000000107 5 7 0.000000520 -0.000000020 0.000000239 6 7 0.000000841 -0.000000618 0.000000469 7 7 0.000000739 -0.000000626 0.000000563 8 7 -0.000000184 -0.000000050 -0.000000169 9 7 -0.000000432 -0.000001989 -0.000001102 10 6 0.000000915 -0.000000548 0.000000184 11 6 0.000001091 0.000000071 0.000000390 12 6 0.000000304 0.000000062 0.000000349 13 6 -0.000000027 0.000000279 0.000000096 14 6 -0.000000099 0.000000671 0.000000196 15 6 -0.000000570 0.000000748 -0.000000066 16 6 -0.000000224 0.000000425 -0.000000024 17 6 -0.000000021 0.000000242 0.000000103 18 6 -0.000000189 -0.000000128 0.000000016 19 6 -0.000000377 -0.000001678 -0.000000916 20 6 -0.000000179 -0.000000492 -0.000000308 21 6 -0.000000089 -0.000000747 -0.000000353 22 6 -0.000000149 -0.000001025 -0.000000542 23 6 -0.000000319 -0.000001273 -0.000000772 24 6 -0.000000451 -0.000001124 -0.000000733 25 6 -0.000000368 -0.000000638 -0.000000501 26 6 -0.000000009 0.000000538 0.000000251 27 6 -0.000000138 0.000000374 -0.000000003 28 6 -0.000000174 0.000000563 0.000000102 29 6 -0.000000050 0.000000925 0.000000351 30 6 0.000000143 0.000001084 0.000000454 31 6 0.000000128 0.000000907 0.000000476 32 1 0.000000877 -0.000001059 0.000000192 33 1 0.000000850 0.000000168 0.000000689 34 1 -0.000000148 -0.000000136 -0.000000140 35 1 -0.000000022 0.000000887 0.000000357 36 1 0.000000015 0.000000219 0.000000066 37 1 0.000000077 -0.000000498 -0.000000153 38 1 -0.000000020 -0.000001176 -0.000000500 39 1 -0.000000595 -0.000001292 -0.000000917 40 1 -0.000000485 -0.000000608 -0.000000596 41 1 -0.000000265 0.000000109 -0.000000147 42 1 -0.000000090 0.000001071 0.000000393 43 1 0.000000221 0.000001355 0.000000707 44 1 0.000000596 0.000000495 0.000000561 45 1 0.000000478 -0.000000053 0.000000379 46 1 -0.000000714 0.000000524 -0.000000267 47 1 -0.000000699 0.000000989 -0.000000065 48 1 -0.000000596 0.000000972 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001989 RMS 0.000000587 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 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= -1.50D-11 DEPred=-2.72D-11 R= 5.53D-01 Trust test= 5.53D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 -1 Eigenvalues --- 0.00195 0.00261 0.00303 0.00392 0.00466 Eigenvalues --- 0.00804 0.00949 0.01240 0.01437 0.01629 Eigenvalues --- 0.01797 0.01923 0.02042 0.02068 0.02069 Eigenvalues --- 0.02128 0.02142 0.02161 0.02175 0.02187 Eigenvalues --- 0.02195 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02253 0.02257 0.02271 0.02299 0.02406 Eigenvalues --- 0.02484 0.02490 0.03093 0.04640 0.04648 Eigenvalues --- 0.04899 0.05105 0.05469 0.05542 0.05584 Eigenvalues --- 0.05728 0.06042 0.06533 0.06685 0.07166 Eigenvalues --- 0.07408 0.08535 0.08590 0.09897 0.12616 Eigenvalues --- 0.15061 0.15554 0.15819 0.15900 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16005 0.16017 Eigenvalues --- 0.16018 0.16116 0.16209 0.16927 0.18532 Eigenvalues --- 0.18996 0.19290 0.20790 0.22010 0.22131 Eigenvalues --- 0.22341 0.22964 0.23008 0.23348 0.23791 Eigenvalues --- 0.23985 0.24558 0.24774 0.24834 0.24980 Eigenvalues --- 0.25072 0.25138 0.25825 0.26266 0.26539 Eigenvalues --- 0.27388 0.29192 0.29469 0.29587 0.31109 Eigenvalues --- 0.32489 0.33478 0.34417 0.34471 0.34524 Eigenvalues --- 0.34578 0.34691 0.34803 0.35295 0.35362 Eigenvalues --- 0.35416 0.35439 0.35477 0.35492 0.35613 Eigenvalues --- 0.35695 0.35965 0.36130 0.36371 0.37095 Eigenvalues --- 0.39758 0.40459 0.41084 0.41914 0.42349 Eigenvalues --- 0.42885 0.44257 0.45358 0.45777 0.46586 Eigenvalues --- 0.46716 0.46826 0.47488 0.47507 0.47800 Eigenvalues --- 0.47986 0.48389 0.49150 0.50916 0.51529 Eigenvalues --- 0.52348 0.53791 0.54134 0.56100 0.59214 Eigenvalues --- 0.64064 0.67436 1.26254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.10386132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94517555D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 -0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 -0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89621 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10551 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 -0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 -0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 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0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.734485D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965421 7.979024 6.698549 2 9 0 -1.994855 10.816550 2.790155 3 9 0 2.389860 9.347518 -0.042765 4 8 0 1.083864 8.428613 4.478999 5 7 0 1.111213 11.213441 5.091372 6 7 0 2.123732 10.940285 5.942246 7 7 0 2.684206 12.647517 4.567208 8 7 0 -0.489076 7.380162 6.492151 9 7 0 3.766011 4.200555 11.973158 10 6 0 3.039592 11.825034 5.587937 11 6 0 1.462965 12.228915 4.281321 12 6 0 -0.109886 10.438926 5.113590 13 6 0 -0.053385 9.196322 4.181821 14 6 0 -1.352369 8.343991 4.379154 15 6 0 -1.368969 7.118750 3.455547 16 6 0 -1.474966 7.895323 5.809771 17 6 0 -2.183584 7.277639 8.053909 18 6 0 -0.863875 7.030636 7.772016 19 6 0 2.981152 4.682649 11.262826 20 6 0 0.123826 6.434241 8.682001 21 6 0 -0.110422 6.363703 10.063711 22 6 0 0.820137 5.787981 10.913045 23 6 0 2.016447 5.274514 10.390341 24 6 0 2.266066 5.346397 9.012739 25 6 0 1.325716 5.921522 8.172205 26 6 0 0.070946 9.646302 2.730033 27 6 0 1.187497 9.285902 1.973626 28 6 0 1.301717 9.710969 0.658687 29 6 0 0.337329 10.494428 0.043742 30 6 0 -0.781229 10.861116 0.785595 31 6 0 -0.893296 10.436204 2.099745 32 1 0 3.996151 11.881765 6.090272 33 1 0 0.807143 12.628776 3.520602 34 1 0 0.900370 7.982366 5.329521 35 1 0 -2.211012 8.978545 4.143416 36 1 0 -2.733779 7.069920 8.960454 37 1 0 -1.020509 6.777279 10.485578 38 1 0 0.631014 5.740863 11.980035 39 1 0 3.191120 4.949397 8.608498 40 1 0 1.514293 5.970384 7.105658 41 1 0 1.960591 8.673591 2.420558 42 1 0 0.460209 10.807766 -0.986857 43 1 0 -1.568152 11.472137 0.357347 44 1 0 -0.941392 11.088186 4.835021 45 1 0 -0.252769 10.114985 6.145850 46 1 0 -0.488795 6.497079 3.635195 47 1 0 -2.263928 6.518196 3.637247 48 1 0 -1.370858 7.426649 2.407122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926367 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639530 4.246522 4.795453 0.000000 5 N 5.446413 3.885973 5.610345 2.851494 0.000000 6 N 5.936375 5.187847 6.199040 3.087219 1.350480 7 N 7.632544 5.329537 5.677014 4.513095 2.192174 8 N 2.556075 5.270759 7.407017 2.761552 4.383735 9 N 9.349359 12.699863 13.144103 9.012924 10.177795 10 C 7.217025 5.847246 6.185875 4.073119 2.083091 11 C 6.596603 4.021800 5.278192 3.824277 1.345771 12 C 4.088679 3.015636 5.833345 2.422624 1.446185 13 C 4.036792 2.886378 4.882565 1.403933 2.500468 14 C 2.848637 3.008530 5.879177 2.439746 3.848407 15 C 3.715615 3.808963 5.597713 2.963037 5.059024 16 C 1.737351 4.233430 7.162258 2.933081 4.267825 17 C 1.714705 6.345598 9.526643 4.978045 5.926453 18 C 2.543279 6.358553 8.776419 4.073326 5.346277 19 C 8.189045 11.583244 12.244470 7.978236 9.177950 20 C 3.982950 7.642466 9.473312 4.750202 6.058738 21 C 4.699425 8.734045 10.830301 6.072822 7.052411 22 C 6.073969 9.959519 11.626010 6.959844 7.963179 23 C 6.764815 10.225827 11.206182 6.764762 8.010579 24 C 6.297194 9.316575 9.900831 5.608248 7.150735 25 C 4.981851 7.997121 8.964128 4.470320 6.127149 26 C 5.267681 2.375001 3.626988 2.359587 3.018941 27 C 6.424917 3.624495 2.348469 2.650016 3.666274 28 C 7.595264 4.078340 1.344689 4.035677 4.684273 29 C 7.843588 3.617407 2.352822 4.949386 5.156981 30 C 6.931102 2.343744 3.610120 4.799675 4.716480 31 C 5.610743 1.354533 4.068748 3.687877 3.684018 32 H 8.004054 6.922255 6.827644 4.796027 3.125272 33 H 6.778774 3.415979 5.096002 4.316998 2.136106 34 H 4.101048 4.781559 5.739659 0.977851 3.246693 35 H 2.845502 2.292662 6.231234 3.357268 4.114676 36 H 2.448743 7.256434 10.606465 6.041844 6.850002 37 H 4.423626 8.745547 11.361460 6.575278 7.302139 38 H 6.770362 10.821814 12.674747 7.980889 8.810980 39 H 7.122468 9.755559 9.738062 5.796398 7.478933 40 H 4.926277 7.377195 7.954345 3.623188 5.631116 41 H 6.561191 4.513805 2.589674 2.250743 3.782265 42 H 8.877060 4.504802 2.597535 5.993739 6.126439 43 H 7.373265 2.555470 4.509985 5.769251 5.445817 44 H 4.151665 2.316257 6.157918 3.361806 2.072340 45 H 3.496611 3.845483 6.772847 2.721917 2.044254 46 H 4.208798 4.651896 5.471659 2.629845 5.188887 47 H 3.463767 4.389283 6.573073 3.945370 5.962498 48 H 4.611301 3.468071 4.882078 3.364858 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450128 6.443614 0.000000 9 N 9.192004 11.285813 7.632635 0.000000 10 C 1.321785 1.358185 5.746825 9.971530 0.000000 11 C 2.203600 1.322266 5.675266 11.354424 2.087132 12 C 2.434560 3.603242 3.376426 10.049554 3.473545 13 C 3.298537 4.421954 2.970840 10.012513 4.295789 14 C 4.611647 5.903358 2.477700 10.051606 5.733075 15 C 5.743411 6.944874 3.172304 10.365018 6.792026 16 C 4.715928 6.436305 1.304995 8.894183 5.989414 17 C 6.035484 8.042888 2.306719 7.760582 7.351285 18 C 5.249686 7.376247 1.378657 6.862565 6.556943 19 C 8.258436 10.409544 6.486787 1.163181 9.122579 20 C 5.640064 7.879840 2.462897 5.393198 6.865536 21 C 6.551566 8.803852 3.732640 4.832384 7.731835 22 C 7.276980 9.528779 4.877846 3.510261 8.350375 23 C 7.204028 9.418915 5.089920 2.592233 8.186527 24 C 6.382771 8.558267 4.252102 3.510965 7.368877 25 C 5.549552 7.751162 2.871181 4.833634 6.668378 26 C 4.025747 4.383107 4.427476 11.346586 4.661261 27 C 4.400394 4.501917 5.182646 11.510871 4.789645 28 C 5.486614 5.080465 6.532144 12.823988 5.637996 29 C 6.179190 5.532212 7.208577 13.916885 6.309584 30 C 5.919132 5.431488 6.690828 13.791375 6.212109 31 C 4.911352 4.876146 5.366192 12.572858 5.437274 32 H 2.101011 2.151116 6.367354 9.677928 1.081925 33 H 3.232455 2.149209 6.169136 12.297785 3.147015 34 H 3.259039 5.052408 1.909168 8.164062 4.405582 35 H 5.086671 6.132219 3.322115 10.948007 6.144753 36 H 6.905412 8.931112 3.350740 7.717313 8.204681 37 H 6.918001 9.122045 4.073493 5.635883 8.121031 38 H 8.106607 10.337672 5.835989 3.492965 9.147529 39 H 6.643716 8.709193 4.891972 3.494596 7.511400 40 H 5.140512 7.238545 2.525342 5.647574 6.237544 41 H 4.191277 4.574255 4.924601 10.701390 4.596534 42 H 7.127226 6.259272 8.281617 14.917961 7.135543 43 H 6.715950 6.098114 7.452817 14.705655 6.979608 44 H 3.262332 3.955780 4.086577 10.979622 4.118017 45 H 2.523952 4.187081 2.766772 9.224349 3.751690 46 H 5.647111 6.983156 2.990323 9.638414 6.682053 47 H 6.642248 7.932050 3.470384 10.546044 7.752100 48 H 6.087274 6.954637 4.179374 11.327142 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392026 1.554173 0.000000 14 C 4.798782 2.543996 1.566131 0.000000 15 C 5.900469 3.918925 2.564087 1.534452 0.000000 16 C 5.454138 2.969517 2.522640 1.504326 2.481264 17 C 7.214213 4.789513 4.817900 3.915591 4.672663 18 C 6.679913 4.387729 4.270432 3.670836 4.346814 19 C 10.391941 8.972311 8.928735 8.920189 9.263464 20 C 7.398482 5.368956 5.283192 4.933639 5.478395 21 C 8.385242 6.411797 6.528676 6.146394 6.769185 22 C 9.267072 7.491990 7.595341 7.344705 7.885265 23 C 9.273088 7.683524 7.629581 7.543539 7.934332 24 C 8.390491 6.839763 6.598450 6.599147 6.872925 25 C 7.412221 5.641190 5.343164 5.237149 5.562513 26 C 3.318750 2.518392 1.525001 2.537999 2.998040 27 C 3.750022 3.587763 2.534549 3.622800 3.664445 28 C 4.414695 4.729557 3.809677 4.770187 4.655597 29 C 4.715144 5.089838 4.354473 5.125940 5.093827 30 C 4.373486 4.400055 3.851707 4.424453 4.634586 31 C 3.677642 3.114001 2.564722 3.127908 3.615241 32 H 3.132067 4.460407 5.220396 6.637050 7.642814 33 H 1.081057 2.859020 3.599925 4.874422 5.924532 34 H 4.410035 2.664945 1.923683 2.471600 3.067167 35 H 4.907345 2.736546 2.168929 1.093389 2.154307 36 H 8.131554 5.747467 5.877196 4.951753 5.671781 37 H 8.624429 6.564690 6.820883 6.312934 7.046941 38 H 10.102334 8.352771 8.556911 8.275473 8.863712 39 H 8.643053 7.296983 6.939644 7.074879 7.214805 40 H 6.866493 5.155013 4.627431 4.613630 4.791164 41 H 4.043562 3.828277 2.726059 3.862699 3.817683 42 H 5.547872 6.138119 5.438361 6.176545 6.057201 43 H 5.015771 5.080936 4.701112 5.099686 5.347008 44 H 2.718231 1.091119 2.189606 2.811996 4.224002 45 H 3.299835 1.091289 2.177408 2.732536 4.178643 46 H 6.089400 4.226983 2.788242 2.170327 1.092454 47 H 6.849589 4.710797 3.515027 2.171380 1.092991 48 H 5.882596 4.241325 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433070 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944535 3.764649 2.452510 2.425280 25 C 4.161827 3.764071 2.486884 3.718497 1.402609 26 C 3.865302 6.247970 5.756491 10.291536 6.763583 27 C 4.872210 7.236515 6.551006 10.521235 7.366524 28 C 6.127007 8.529814 7.904013 11.855475 8.746311 29 C 6.579275 8.992526 8.553769 12.908697 9.547263 30 C 5.875334 8.224129 7.968029 12.731903 9.097779 31 C 4.534171 6.862466 6.616148 11.492468 7.770222 32 H 6.775214 7.952545 7.069764 8.922601 7.168506 33 H 5.731832 7.624302 7.225371 11.305277 8.091924 34 H 2.424962 4.174890 3.159768 7.100838 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741554 2.729862 4.583109 2.163347 38 H 6.866513 5.069329 4.648185 2.675324 3.408084 39 H 6.187383 5.883512 4.634031 2.675948 3.408586 40 H 3.784228 4.035144 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270168 9.754736 6.898845 42 H 7.643388 10.059170 9.630045 13.925766 10.617330 43 H 6.521596 8.786902 8.671808 13.628016 9.876389 44 H 3.380712 5.140482 5.009557 9.886048 6.131326 45 H 2.556094 3.926738 3.539926 8.133387 4.485730 46 H 2.767020 4.796521 4.187918 8.573998 5.084241 47 H 2.690502 4.482200 4.395346 9.435548 5.581932 48 H 3.436352 5.706920 5.403327 10.241730 6.526336 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790547 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036863 9.077974 9.032044 7.923391 6.713097 27 C 8.699041 9.606436 9.360528 8.138312 7.054115 28 C 10.082301 10.989705 10.719051 9.474684 8.415072 29 C 10.847265 11.854345 11.709785 10.519751 9.378715 30 C 10.332479 11.439681 11.458109 10.362626 9.132404 31 C 8.979026 10.110197 10.190369 9.147523 7.885502 32 H 7.943624 8.395261 8.128074 7.365123 6.854937 33 H 9.105236 10.071983 10.136118 9.237157 8.178850 34 H 5.104343 5.999791 5.847220 4.730703 3.536785 35 H 6.804393 8.074369 8.403293 7.546325 6.171303 36 H 2.932221 4.252799 5.275672 5.288829 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248785 9.041554 8.664541 7.390560 6.407682 42 H 11.924360 12.920350 12.746740 11.536013 10.416953 43 H 11.065016 12.224415 12.325618 11.275714 10.012782 44 H 7.095805 8.254546 8.567916 7.791614 6.555226 45 H 5.426050 6.526886 6.826069 6.107620 4.917608 46 H 6.441022 7.428541 7.307729 6.150715 4.920180 47 H 6.779447 7.936114 8.091516 7.126701 5.814414 48 H 7.832107 8.935122 8.935172 7.822329 6.540115 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629896 5.619058 6.440066 7.202236 7.211427 33 H 3.172087 3.703054 4.116887 4.106668 3.623232 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106497 36 H 7.302217 8.312807 9.601026 10.033281 9.220300 37 H 8.340926 9.144496 10.515087 11.166596 10.527329 38 H 10.056274 10.630390 12.016010 12.851370 12.390597 39 H 8.145720 8.175654 9.457373 10.594647 10.579498 40 H 5.894210 6.118596 7.456581 8.468937 8.314558 41 H 2.147720 1.082751 2.148129 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744965 3.995994 4.936601 4.994400 4.058948 45 H 3.462984 4.491013 5.717395 6.142305 5.437675 46 H 3.324189 3.653533 4.732296 5.436894 5.220207 47 H 4.007457 4.726538 5.637325 5.957368 5.402894 48 H 2.666445 3.192166 3.926550 4.232581 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474615 0.000000 33 H 3.117322 4.163051 0.000000 34 H 4.435089 5.036657 4.986983 0.000000 35 H 2.835090 7.123750 4.777169 3.475618 0.000000 36 H 7.860571 8.756926 8.545817 5.217593 5.207686 37 H 9.150197 8.398891 9.278535 5.632667 6.818056 38 H 11.044902 9.150088 10.910378 7.023262 8.942722 39 H 9.442000 7.419384 9.515403 5.019773 8.084183 40 H 7.127356 6.491152 7.595187 2.753114 5.630436 41 H 3.369629 5.282299 4.264273 3.172369 4.523661 42 H 3.390745 7.983866 4.873769 6.933488 6.066398 43 H 2.136478 7.999731 4.121411 6.557029 4.578820 44 H 2.812316 5.156040 2.675535 3.644549 2.557506 45 H 4.109065 4.601947 3.786090 2.558161 3.022574 46 H 4.247109 7.425428 6.268197 2.646998 3.063004 47 H 4.426435 8.600801 6.839902 3.875612 2.512434 48 H 3.062674 7.887866 5.748535 3.742688 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312344 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302771 4.960081 4.306718 0.000000 40 H 4.763965 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804970 10.087232 7.326283 5.427400 42 H 11.096038 12.249658 13.922750 11.569322 9.486842 43 H 9.734046 11.176881 13.144227 11.544622 9.236366 44 H 6.031444 7.107670 9.061873 8.306715 6.113761 45 H 4.832166 5.528377 7.345184 6.678946 4.606676 46 H 5.807451 6.876698 8.453530 6.377369 4.041520 47 H 5.372309 6.965118 8.864933 7.545331 5.157996 48 H 6.703057 8.112083 9.924214 8.087366 5.702722 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994779 4.537599 0.000000 45 H 4.566659 7.201652 6.089241 1.771890 0.000000 46 H 3.494573 6.391087 6.054792 4.766832 4.410027 47 H 4.896184 6.870492 5.981921 4.905973 4.824390 48 H 3.557190 5.128728 4.539436 4.414293 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722097 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1842757170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000014 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 128. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1396 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2211 1155. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000062 0.000000586 0.000000323 2 9 0.000000331 0.000001054 0.000000598 3 9 -0.000000331 0.000000393 -0.000000086 4 8 -0.000000134 0.000000003 -0.000000149 5 7 0.000000676 -0.000000161 0.000000486 6 7 0.000000585 -0.000000539 0.000000213 7 7 0.000001045 -0.000000364 0.000000383 8 7 -0.000000043 0.000000006 -0.000000021 9 7 -0.000000347 -0.000002042 -0.000001021 10 6 0.000000807 -0.000000776 0.000000267 11 6 0.000000696 -0.000000183 0.000000560 12 6 0.000000551 0.000000257 0.000000283 13 6 0.000000105 0.000000345 0.000000243 14 6 -0.000000172 0.000000458 0.000000092 15 6 -0.000000616 0.000000832 -0.000000061 16 6 -0.000000247 0.000000501 0.000000132 17 6 -0.000000006 0.000000254 -0.000000089 18 6 -0.000000144 -0.000000131 -0.000000103 19 6 -0.000000611 -0.000001515 -0.000001160 20 6 -0.000000212 -0.000000463 -0.000000442 21 6 -0.000000080 -0.000000696 -0.000000327 22 6 -0.000000030 -0.000001112 -0.000000510 23 6 -0.000000231 -0.000001327 -0.000000616 24 6 -0.000000449 -0.000001095 -0.000000664 25 6 -0.000000372 -0.000000710 -0.000000548 26 6 0.000000049 0.000000506 0.000000190 27 6 -0.000000155 0.000000354 0.000000053 28 6 -0.000000267 0.000000640 0.000000070 29 6 -0.000000023 0.000000896 0.000000350 30 6 0.000000103 0.000001086 0.000000583 31 6 0.000000082 0.000000939 0.000000377 32 1 0.000000956 -0.000001059 0.000000198 33 1 0.000000862 0.000000244 0.000000685 34 1 -0.000000177 -0.000000121 -0.000000133 35 1 -0.000000002 0.000000905 0.000000358 36 1 -0.000000038 0.000000164 0.000000053 37 1 0.000000072 -0.000000544 -0.000000157 38 1 -0.000000051 -0.000001193 -0.000000539 39 1 -0.000000600 -0.000001241 -0.000000907 40 1 -0.000000471 -0.000000585 -0.000000532 41 1 -0.000000300 0.000000096 -0.000000119 42 1 -0.000000084 0.000001076 0.000000379 43 1 0.000000228 0.000001368 0.000000703 44 1 0.000000591 0.000000388 0.000000656 45 1 0.000000487 0.000000079 0.000000307 46 1 -0.000000677 0.000000524 -0.000000251 47 1 -0.000000694 0.000000957 -0.000000087 48 1 -0.000000598 0.000000946 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000587 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 0.000000050 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= -2.18D-11 DEPred=-7.73D-12 R= 2.82D+00 Trust test= 2.82D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 1 Eigenvalues --- 0.00195 0.00261 0.00306 0.00395 0.00506 Eigenvalues --- 0.00809 0.00941 0.01223 0.01444 0.01629 Eigenvalues --- 0.01798 0.01926 0.02046 0.02067 0.02068 Eigenvalues --- 0.02129 0.02141 0.02162 0.02175 0.02187 Eigenvalues --- 0.02195 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02253 0.02256 0.02271 0.02299 0.02403 Eigenvalues --- 0.02483 0.02490 0.03085 0.04622 0.04642 Eigenvalues --- 0.04865 0.05111 0.05462 0.05545 0.05580 Eigenvalues --- 0.05758 0.06037 0.06469 0.06686 0.07156 Eigenvalues --- 0.07401 0.08528 0.08588 0.09876 0.12609 Eigenvalues --- 0.15098 0.15510 0.15817 0.15899 0.15953 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16017 Eigenvalues --- 0.16018 0.16119 0.16203 0.16948 0.18541 Eigenvalues --- 0.18948 0.19277 0.20794 0.21996 0.22046 Eigenvalues --- 0.22254 0.22915 0.22996 0.23363 0.23787 Eigenvalues --- 0.23986 0.24542 0.24787 0.24832 0.24983 Eigenvalues --- 0.25072 0.25138 0.25824 0.26238 0.26553 Eigenvalues --- 0.27378 0.29186 0.29470 0.29559 0.31104 Eigenvalues --- 0.32474 0.33496 0.34404 0.34472 0.34521 Eigenvalues --- 0.34576 0.34694 0.34800 0.35290 0.35358 Eigenvalues --- 0.35415 0.35440 0.35477 0.35492 0.35606 Eigenvalues --- 0.35694 0.35965 0.36105 0.36372 0.37110 Eigenvalues --- 0.39631 0.40483 0.40997 0.41891 0.42349 Eigenvalues --- 0.42870 0.44262 0.45351 0.45667 0.46553 Eigenvalues --- 0.46725 0.46829 0.47504 0.47537 0.47806 Eigenvalues --- 0.47992 0.48410 0.49076 0.50851 0.51437 Eigenvalues --- 0.52313 0.53759 0.54129 0.56098 0.59206 Eigenvalues --- 0.63953 0.67428 1.26181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-4.56578645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94580978D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88184 R23 2.89969 -0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.262436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965433 7.978996 6.698539 2 9 0 -1.994849 10.816567 2.790167 3 9 0 2.389845 9.347508 -0.042773 4 8 0 1.083859 8.428601 4.478992 5 7 0 1.111227 11.213427 5.091374 6 7 0 2.123752 10.940259 5.942237 7 7 0 2.684226 12.647494 4.567201 8 7 0 -0.489080 7.380166 6.492152 9 7 0 3.766023 4.200604 11.973174 10 6 0 3.039616 11.825003 5.587923 11 6 0 1.462979 12.228903 4.281324 12 6 0 -0.109876 10.438919 5.113596 13 6 0 -0.053387 9.196318 4.181821 14 6 0 -1.352375 8.343994 4.379154 15 6 0 -1.368984 7.118757 3.455541 16 6 0 -1.474972 7.895319 5.809769 17 6 0 -2.183595 7.277610 8.053898 18 6 0 -0.863881 7.030627 7.772012 19 6 0 2.981161 4.682686 11.262838 20 6 0 0.123822 6.434240 8.682000 21 6 0 -0.110443 6.363675 10.063706 22 6 0 0.820120 5.787964 10.913044 23 6 0 2.016451 5.274538 10.390349 24 6 0 2.266086 5.346448 9.012751 25 6 0 1.325733 5.921561 8.172213 26 6 0 0.070943 9.646303 2.730034 27 6 0 1.187488 9.285896 1.973622 28 6 0 1.301707 9.710967 0.658684 29 6 0 0.337324 10.494437 0.043745 30 6 0 -0.781228 10.861132 0.785604 31 6 0 -0.893295 10.436216 2.099752 32 1 0 3.996180 11.881723 6.090249 33 1 0 0.807153 12.628773 3.520614 34 1 0 0.900367 7.982358 5.329516 35 1 0 -2.211015 8.978555 4.143422 36 1 0 -2.733794 7.069880 8.960438 37 1 0 -1.020547 6.777219 10.485568 38 1 0 0.630983 5.740825 11.980030 39 1 0 3.191157 4.949480 8.608517 40 1 0 1.514323 5.970443 7.105670 41 1 0 1.960578 8.673576 2.420550 42 1 0 0.460204 10.807778 -0.986853 43 1 0 -1.568147 11.472161 0.357360 44 1 0 -0.941380 11.088184 4.835036 45 1 0 -0.252754 10.114974 6.145855 46 1 0 -0.488812 6.497082 3.635183 47 1 0 -2.263945 6.518207 3.637242 48 1 0 -1.370876 7.426661 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926380 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639537 4.246523 4.795451 0.000000 5 N 5.446438 3.885969 5.610346 2.851494 0.000000 6 N 5.936404 5.187843 6.199033 3.087214 1.350480 7 N 7.632570 5.329529 5.677009 4.513094 2.192174 8 N 2.556075 5.270758 7.407016 2.761551 4.383726 9 N 9.349359 12.699851 13.144104 9.012919 10.177761 10 C 7.217053 5.847240 6.185865 4.073114 2.083091 11 C 6.596626 4.021793 5.278194 3.824278 1.345771 12 C 4.088701 3.015636 5.833346 2.422624 1.446184 13 C 4.036801 2.886379 4.882565 1.403933 2.500468 14 C 2.848636 3.008533 5.879175 2.439746 3.848407 15 C 3.715601 3.808967 5.597708 2.963036 5.059023 16 C 1.737351 4.233434 7.162257 2.933083 4.267829 17 C 1.714704 6.345605 9.526643 4.978051 5.926471 18 C 2.543279 6.358554 8.776420 4.073328 5.346279 19 C 8.189045 11.583234 12.244471 7.978232 9.177920 20 C 3.982950 7.642464 9.473313 4.750202 6.058729 21 C 4.699423 8.734048 10.830310 6.072833 7.052422 22 C 6.073968 9.959519 11.626019 6.959852 7.963180 23 C 6.764815 10.225819 11.206183 6.764760 8.010554 24 C 6.297196 9.316561 9.900824 5.608234 7.150688 25 C 4.981853 7.997110 8.964120 4.470305 6.127107 26 C 5.267687 2.375001 3.626988 2.359587 3.018939 27 C 6.424919 3.624495 2.348469 2.650014 3.666274 28 C 7.595266 4.078340 1.344689 4.035676 4.684273 29 C 7.843592 3.617407 2.352822 4.949385 5.156978 30 C 6.931109 2.343744 3.610120 4.799674 4.716476 31 C 5.610751 1.354533 4.068748 3.687877 3.684015 32 H 8.004084 6.922248 6.827629 4.796020 3.125272 33 H 6.778794 3.415971 5.096013 4.317002 2.136106 34 H 4.101055 4.781560 5.739658 0.977851 3.246688 35 H 2.845504 2.292666 6.231233 3.357268 4.114676 36 H 2.448742 7.256442 10.606464 6.041851 6.850024 37 H 4.423623 8.745558 11.361475 6.575297 7.302173 38 H 6.770359 10.821817 12.674761 7.980902 8.810993 39 H 7.122470 9.755540 9.738048 5.796375 7.478866 40 H 4.926282 7.377179 7.954329 3.623158 5.631053 41 H 6.561191 4.513804 2.589675 2.250741 3.782267 42 H 8.877063 4.504802 2.597535 5.993738 6.126436 43 H 7.373273 2.555470 4.509985 5.769250 5.445812 44 H 4.151685 2.316259 6.157924 3.361807 2.072340 45 H 3.496641 3.845486 6.772846 2.721915 2.044254 46 H 4.208785 4.651898 5.471650 2.629843 5.188885 47 H 3.463745 4.389288 6.573067 3.945369 5.962498 48 H 4.611289 3.468074 4.882073 3.364859 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450120 6.443605 0.000000 9 N 9.191965 11.285773 7.632635 0.000000 10 C 1.321785 1.358185 5.746816 9.971487 0.000000 11 C 2.203600 1.322266 5.675257 11.354389 2.087132 12 C 2.434560 3.603242 3.376416 10.049526 3.473545 13 C 3.298534 4.421951 2.970836 10.012504 4.295785 14 C 4.611646 5.903357 2.477701 10.051607 5.733073 15 C 5.743409 6.944871 3.172313 10.365037 6.792022 16 C 4.715933 6.436308 1.304995 8.894184 5.989419 17 C 6.035508 8.042909 2.306719 7.760583 7.351309 18 C 5.249691 7.376251 1.378657 6.862565 6.556949 19 C 8.258400 10.409509 6.486787 1.163181 9.122542 20 C 5.640056 7.879832 2.462897 5.393198 6.865529 21 C 6.551585 8.803869 3.732642 4.832384 7.731856 22 C 7.276986 9.528785 4.877847 3.510261 8.350384 23 C 7.204000 9.418888 5.089921 2.592233 8.186498 24 C 6.382714 8.558213 4.252101 3.510965 7.368817 25 C 5.549501 7.751115 2.871181 4.833634 6.668327 26 C 4.025741 4.383102 4.427474 11.346580 4.661253 27 C 4.400388 4.501913 5.182644 11.510868 4.789636 28 C 5.486606 5.080459 6.532143 12.823987 5.637985 29 C 6.179182 5.532202 7.208577 13.916881 6.309572 30 C 5.919124 5.431477 6.690827 13.791368 6.212098 31 C 4.911346 4.876137 5.366191 12.572850 5.437265 32 H 2.101011 2.151116 6.367346 9.677880 1.081925 33 H 3.232455 2.149209 6.169128 12.297752 3.147015 34 H 3.259031 5.052402 1.909167 8.164057 4.405574 35 H 5.086671 6.132217 3.322114 10.948005 6.144752 36 H 6.905442 8.931139 3.350740 7.717315 8.204713 37 H 6.918047 9.122090 4.073496 5.635882 8.121082 38 H 8.106628 10.337693 5.835990 3.492965 9.147555 39 H 6.643632 8.709112 4.891970 3.494596 7.511309 40 H 5.140433 7.238473 2.525340 5.647573 6.237463 41 H 4.191272 4.574254 4.924599 10.701390 4.596528 42 H 7.127217 6.259261 8.281617 14.917958 7.135530 43 H 6.715943 6.098102 7.452817 14.705647 6.979597 44 H 3.262333 3.955781 4.086564 10.979591 4.118018 45 H 2.523952 4.187081 2.766758 9.224315 3.751691 46 H 5.647107 6.983150 2.990335 9.638440 6.682046 47 H 6.642246 7.932048 3.470393 10.546068 7.752097 48 H 6.087271 6.954632 4.179382 11.327162 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392025 1.554173 0.000000 14 C 4.798782 2.543997 1.566131 0.000000 15 C 5.900468 3.918925 2.564086 1.534452 0.000000 16 C 5.454140 2.969520 2.522641 1.504327 2.481264 17 C 7.214230 4.789526 4.817905 3.915590 4.672656 18 C 6.679914 4.387728 4.270432 3.670837 4.346817 19 C 10.391910 8.972285 8.928726 8.920191 9.263481 20 C 7.398473 5.368945 5.283189 4.933639 5.478404 21 C 8.385254 6.411802 6.528682 6.146396 6.769189 22 C 9.267074 7.491987 7.595344 7.344707 7.885273 23 C 9.273063 7.683503 7.629574 7.543541 7.934348 24 C 8.390444 6.839727 6.598434 6.599148 6.872947 25 C 7.412180 5.641156 5.343148 5.237149 5.562533 26 C 3.318748 2.518393 1.525001 2.537999 2.998039 27 C 3.750023 3.587764 2.534549 3.622799 3.664441 28 C 4.414695 4.729559 3.809677 4.770185 4.655594 29 C 4.715140 5.089839 4.354474 5.125940 5.093825 30 C 4.373480 4.400056 3.851707 4.424455 4.634586 31 C 3.677637 3.114002 2.564723 3.127910 3.615242 32 H 3.132067 4.460406 5.220391 6.637048 7.642808 33 H 1.081057 2.859020 3.599927 4.874422 5.924532 34 H 4.410032 2.664940 1.923681 2.471602 3.067172 35 H 4.907343 2.736547 2.168929 1.093389 2.154307 36 H 8.131576 5.747484 5.877202 4.951752 5.671771 37 H 8.624465 6.564712 6.820899 6.312937 7.046938 38 H 10.102348 8.352776 8.556918 8.275476 8.863717 39 H 8.642985 7.296933 6.939620 7.074879 7.214833 40 H 6.866431 5.154964 4.627405 4.613630 4.791193 41 H 4.043567 3.828278 2.726058 3.862695 3.817677 42 H 5.547868 6.138121 5.438361 6.176545 6.057200 43 H 5.015763 5.080937 4.701113 5.099688 5.347010 44 H 2.718232 1.091119 2.189607 2.811996 4.224002 45 H 3.299834 1.091289 2.177408 2.732539 4.178645 46 H 6.089397 4.226982 2.788240 2.170327 1.092454 47 H 6.849588 4.710798 3.515027 2.171381 1.092991 48 H 5.882594 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722695 3.028624 2.502869 3.717748 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944537 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718496 1.402609 26 C 3.865303 6.247974 5.756492 10.291530 6.763582 27 C 4.872210 7.236517 6.551007 10.521233 7.366524 28 C 6.127006 8.529816 7.904014 11.855474 8.746311 29 C 6.579276 8.992528 8.553770 12.908693 9.547263 30 C 5.875335 8.224133 7.968030 12.731897 9.097778 31 C 4.534173 6.862471 6.616149 11.492460 7.770220 32 H 6.775218 7.952571 7.069770 8.922560 7.168500 33 H 5.731833 7.624315 7.225371 11.305248 8.091915 34 H 2.424965 4.174895 3.159771 7.100834 3.773439 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491804 1.080595 2.215959 6.607605 2.940669 37 H 4.829052 2.741549 2.729861 4.583108 2.163347 38 H 6.866513 5.069326 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675948 3.408586 40 H 3.784229 4.035148 2.687723 4.592600 2.152538 41 H 4.888302 7.131445 6.270168 9.754735 6.898845 42 H 7.643389 10.059172 9.630046 13.925764 10.617330 43 H 6.521598 8.786907 8.671809 13.628009 9.876388 44 H 3.380711 5.140490 5.009551 9.886019 6.131311 45 H 2.556098 3.926756 3.539924 8.133356 4.485716 46 H 2.767021 4.796515 4.187923 8.574022 5.084253 47 H 2.690501 4.482188 4.395347 9.435570 5.581941 48 H 3.436352 5.706913 5.403330 10.241748 6.526344 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036870 9.077978 9.032040 7.923379 6.713085 27 C 8.699049 9.606443 9.360527 8.138302 7.054105 28 C 10.082310 10.989712 10.719051 9.474676 8.415063 29 C 10.847272 11.854351 11.709783 10.519742 9.378707 30 C 10.332485 11.439684 11.458105 10.362616 9.132395 31 C 8.979031 10.110199 10.190364 9.147512 7.885491 32 H 7.943649 8.395272 8.128043 7.365056 6.854881 33 H 9.105245 10.071983 10.136095 9.237116 8.178814 34 H 5.104353 5.999798 5.847218 4.730690 3.536770 35 H 6.804393 8.074368 8.403291 7.546323 6.171301 36 H 2.932217 4.252797 5.275673 5.288833 4.291817 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664541 7.390550 6.407671 42 H 11.924367 12.920356 12.746739 11.536005 10.416945 43 H 11.065020 12.224417 12.325613 11.275704 10.012773 44 H 7.095804 8.254537 8.567891 7.791577 6.555192 45 H 5.426053 6.526880 6.826042 6.107576 4.917567 46 H 6.441030 7.428553 7.307750 6.150744 4.920207 47 H 6.779446 7.936120 8.091536 7.126731 5.814442 48 H 7.832112 8.935131 8.935189 7.822351 6.540134 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629887 5.619046 6.440051 7.202221 7.211414 33 H 3.172090 3.703062 4.116895 4.106671 3.623230 34 H 3.195929 3.611603 4.996583 5.879365 5.635800 35 H 2.766023 4.043799 5.001904 5.059573 4.106498 36 H 7.302222 8.312809 9.601028 10.033284 9.220305 37 H 8.340941 9.144512 10.515103 11.166610 10.527341 38 H 10.056283 10.630401 12.016021 12.851380 12.390604 39 H 8.145700 8.175636 9.457358 10.594632 10.579482 40 H 5.894190 6.118576 7.456564 8.468921 8.314543 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995999 4.936607 4.994405 4.058953 45 H 3.462985 4.491012 5.717396 6.142306 5.437676 46 H 3.324186 3.653526 4.732289 5.436890 5.220205 47 H 4.007457 4.726534 5.637322 5.957367 5.402896 48 H 2.666445 3.192163 3.926548 4.232580 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474605 0.000000 33 H 3.117320 4.163051 0.000000 34 H 4.435089 5.036647 4.986982 0.000000 35 H 2.835092 7.123748 4.777167 3.475619 0.000000 36 H 7.860577 8.756961 8.545834 5.217599 5.207685 37 H 9.150210 8.398948 9.278564 5.632685 6.818058 38 H 11.044908 9.150120 10.910388 7.023273 8.942722 39 H 9.441982 7.419281 9.515344 5.019752 8.084180 40 H 7.127339 6.491064 7.595135 2.753082 5.630434 41 H 3.369629 5.282288 4.264284 3.172368 4.523659 42 H 3.390745 7.983849 4.873772 6.933488 6.066398 43 H 2.136478 7.999718 4.121405 6.557029 4.578822 44 H 2.812321 5.156042 2.675535 3.644544 2.557506 45 H 4.109067 4.601948 3.786090 2.558153 3.022577 46 H 4.247108 7.425419 6.268197 2.647003 3.063004 47 H 4.426437 8.600797 6.839903 3.875616 2.512435 48 H 3.062675 7.887859 5.748536 3.742694 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302776 4.960080 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804987 10.087245 7.326265 5.427377 42 H 11.096040 12.249672 13.922759 11.569308 9.486827 43 H 9.734052 11.176893 13.144232 11.544606 9.236352 44 H 6.031456 7.107686 9.061871 8.306666 6.113716 45 H 4.832188 5.528402 7.345187 6.678889 4.606619 46 H 5.807442 6.876699 8.453540 6.377404 4.041556 47 H 5.372292 6.965105 8.864933 7.545370 5.158037 48 H 6.703048 8.112081 9.924219 8.087393 5.702748 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481232 5.994785 4.537604 0.000000 45 H 4.566658 7.201653 6.089243 1.771889 0.000000 46 H 3.494564 6.391083 6.054792 4.766831 4.410027 47 H 4.896177 6.870492 5.981925 4.905974 4.824393 48 H 3.557185 5.128727 4.539438 4.414295 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846412832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000005 -0.000012 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2420 2240. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000029 0.000000640 0.000000207 2 9 0.000000322 0.000001030 0.000000661 3 9 -0.000000357 0.000000437 -0.000000087 4 8 -0.000000086 -0.000000079 -0.000000148 5 7 0.000000584 -0.000000050 0.000000281 6 7 0.000000780 -0.000000552 0.000000304 7 7 0.000000903 -0.000000497 0.000000469 8 7 -0.000000340 0.000000110 -0.000000237 9 7 -0.000000507 -0.000001955 -0.000001169 10 6 0.000000833 -0.000000700 0.000000276 11 6 0.000000941 -0.000000038 0.000000547 12 6 0.000000384 0.000000020 0.000000406 13 6 0.000000008 0.000000450 0.000000070 14 6 -0.000000156 0.000000615 0.000000181 15 6 -0.000000517 0.000000753 -0.000000061 16 6 0.000000038 0.000000357 0.000000045 17 6 -0.000000096 0.000000219 0.000000125 18 6 -0.000000162 -0.000000120 -0.000000087 19 6 -0.000000212 -0.000001765 -0.000000781 20 6 -0.000000176 -0.000000524 -0.000000259 21 6 -0.000000069 -0.000000653 -0.000000318 22 6 -0.000000127 -0.000001054 -0.000000563 23 6 -0.000000408 -0.000001235 -0.000000772 24 6 -0.000000465 -0.000001091 -0.000000780 25 6 -0.000000352 -0.000000744 -0.000000544 26 6 -0.000000033 0.000000532 0.000000247 27 6 -0.000000162 0.000000400 0.000000027 28 6 -0.000000197 0.000000529 0.000000177 29 6 -0.000000071 0.000000950 0.000000304 30 6 0.000000133 0.000001079 0.000000463 31 6 0.000000149 0.000000871 0.000000544 32 1 0.000000897 -0.000001018 0.000000200 33 1 0.000000830 0.000000206 0.000000633 34 1 -0.000000172 -0.000000142 -0.000000058 35 1 -0.000000037 0.000000888 0.000000318 36 1 0.000000023 0.000000171 0.000000093 37 1 0.000000065 -0.000000498 -0.000000163 38 1 -0.000000026 -0.000001196 -0.000000499 39 1 -0.000000582 -0.000001287 -0.000000909 40 1 -0.000000496 -0.000000583 -0.000000586 41 1 -0.000000268 0.000000126 -0.000000163 42 1 -0.000000089 0.000001073 0.000000382 43 1 0.000000212 0.000001361 0.000000703 44 1 0.000000614 0.000000481 0.000000497 45 1 0.000000465 0.000000003 0.000000369 46 1 -0.000000738 0.000000532 -0.000000275 47 1 -0.000000714 0.000000979 -0.000000068 48 1 -0.000000597 0.000000968 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001955 RMS 0.000000586 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 0.000000041 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= -4.27D-11 DEPred=-1.26D-11 R= 3.39D+00 Trust test= 3.39D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 -1 Eigenvalues --- 0.00196 0.00260 0.00304 0.00396 0.00478 Eigenvalues --- 0.00806 0.00948 0.01233 0.01438 0.01630 Eigenvalues --- 0.01798 0.01923 0.02043 0.02068 0.02070 Eigenvalues --- 0.02128 0.02142 0.02162 0.02175 0.02187 Eigenvalues --- 0.02195 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02253 0.02257 0.02271 0.02298 0.02405 Eigenvalues --- 0.02483 0.02489 0.03087 0.04644 0.04653 Eigenvalues --- 0.04898 0.05105 0.05465 0.05541 0.05584 Eigenvalues --- 0.05730 0.06041 0.06526 0.06682 0.07162 Eigenvalues --- 0.07398 0.08487 0.08597 0.09897 0.12622 Eigenvalues --- 0.15079 0.15543 0.15813 0.15896 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16005 0.16017 Eigenvalues --- 0.16018 0.16118 0.16204 0.16920 0.18534 Eigenvalues --- 0.19025 0.19276 0.20854 0.22009 0.22124 Eigenvalues --- 0.22374 0.22964 0.23008 0.23352 0.23789 Eigenvalues --- 0.23979 0.24540 0.24780 0.24836 0.24981 Eigenvalues --- 0.25073 0.25139 0.25813 0.26264 0.26530 Eigenvalues --- 0.27379 0.29183 0.29467 0.29564 0.31102 Eigenvalues --- 0.32507 0.33499 0.34425 0.34477 0.34524 Eigenvalues --- 0.34589 0.34697 0.34802 0.35300 0.35364 Eigenvalues --- 0.35416 0.35438 0.35476 0.35492 0.35611 Eigenvalues --- 0.35695 0.35964 0.36125 0.36374 0.37142 Eigenvalues --- 0.39725 0.40464 0.41096 0.41903 0.42350 Eigenvalues --- 0.42885 0.44258 0.45362 0.45800 0.46547 Eigenvalues --- 0.46724 0.46828 0.47496 0.47509 0.47794 Eigenvalues --- 0.47986 0.48399 0.49158 0.50870 0.51479 Eigenvalues --- 0.52379 0.53765 0.54135 0.56084 0.59233 Eigenvalues --- 0.64068 0.67476 1.26246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.63716542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95911028D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 -0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 -0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88184 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84277 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.339274D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965424 7.979016 6.698546 2 9 0 -1.994854 10.816554 2.790159 3 9 0 2.389855 9.347515 -0.042769 4 8 0 1.083863 8.428610 4.478998 5 7 0 1.111217 11.213438 5.091372 6 7 0 2.123737 10.940279 5.942245 7 7 0 2.684213 12.647510 4.567206 8 7 0 -0.489077 7.380165 6.492152 9 7 0 3.766013 4.200566 11.973163 10 6 0 3.039599 11.825026 5.587935 11 6 0 1.462971 12.228911 4.281321 12 6 0 -0.109883 10.438925 5.113591 13 6 0 -0.053385 9.196322 4.181821 14 6 0 -1.352370 8.343992 4.379155 15 6 0 -1.368973 7.118752 3.455546 16 6 0 -1.474967 7.895323 5.809771 17 6 0 -2.183587 7.277631 8.053906 18 6 0 -0.863876 7.030634 7.772015 19 6 0 2.981154 4.682657 11.262830 20 6 0 0.123825 6.434241 8.682001 21 6 0 -0.110428 6.363695 10.063710 22 6 0 0.820132 5.787975 10.913044 23 6 0 2.016448 5.274519 10.390343 24 6 0 2.266072 5.346411 9.012743 25 6 0 1.325721 5.921533 8.172208 26 6 0 0.070945 9.646302 2.730033 27 6 0 1.187494 9.285901 1.973624 28 6 0 1.301713 9.710968 0.658685 29 6 0 0.337326 10.494430 0.043742 30 6 0 -0.781230 10.861119 0.785597 31 6 0 -0.893296 10.436207 2.099747 32 1 0 3.996158 11.881754 6.090268 33 1 0 0.807148 12.628775 3.520604 34 1 0 0.900370 7.982366 5.329521 35 1 0 -2.211012 8.978548 4.143418 36 1 0 -2.733783 7.069908 8.960450 37 1 0 -1.020520 6.777261 10.485575 38 1 0 0.631004 5.740850 11.980033 39 1 0 3.191131 4.949421 8.608504 40 1 0 1.514302 5.970402 7.105662 41 1 0 1.960588 8.673588 2.420555 42 1 0 0.460206 10.807768 -0.986857 43 1 0 -1.568153 11.472142 0.357350 44 1 0 -0.941388 11.088186 4.835023 45 1 0 -0.252766 10.114984 6.145850 46 1 0 -0.488799 6.497080 3.635192 47 1 0 -2.263932 6.518199 3.637246 48 1 0 -1.370863 7.426652 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926370 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639532 4.246522 4.795453 0.000000 5 N 5.446421 3.885972 5.610347 2.851494 0.000000 6 N 5.936383 5.187846 6.199041 3.087218 1.350480 7 N 7.632552 5.329537 5.677014 4.513094 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383732 9 N 9.349359 12.699860 13.144105 9.012924 10.177787 10 C 7.217032 5.847245 6.185875 4.073118 2.083091 11 C 6.596610 4.021799 5.278193 3.824276 1.345771 12 C 4.088686 3.015635 5.833345 2.422624 1.446185 13 C 4.036795 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008530 5.879176 2.439746 3.848407 15 C 3.715611 3.808964 5.597711 2.963036 5.059024 16 C 1.737351 4.233430 7.162258 2.933081 4.267826 17 C 1.714705 6.345600 9.526643 4.978047 5.926459 18 C 2.543279 6.358553 8.776420 4.073327 5.346278 19 C 8.189045 11.583242 12.244472 7.978236 9.177943 20 C 3.982950 7.642465 9.473314 4.750202 6.058736 21 C 4.699424 8.734046 10.830305 6.072826 7.052416 22 C 6.073968 9.959519 11.626014 6.959847 7.963181 23 C 6.764815 10.225825 11.206184 6.764762 8.010573 24 C 6.297195 9.316571 9.900830 5.608245 7.150723 25 C 4.981851 7.997118 8.964127 4.470316 6.127137 26 C 5.267683 2.375001 3.626988 2.359587 3.018941 27 C 6.424918 3.624495 2.348469 2.650016 3.666275 28 C 7.595265 4.078340 1.344689 4.035677 4.684274 29 C 7.843589 3.617407 2.352822 4.949386 5.156981 30 C 6.931103 2.343744 3.610120 4.799675 4.716480 31 C 5.610745 1.354533 4.068748 3.687877 3.684018 32 H 8.004061 6.922254 6.827644 4.796025 3.125272 33 H 6.778781 3.415978 5.096004 4.316998 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246691 35 H 2.845502 2.292662 6.231234 3.357268 4.114676 36 H 2.448743 7.256436 10.606465 6.041846 6.850009 37 H 4.423625 8.745550 11.361465 6.575284 7.302150 38 H 6.770361 10.821815 12.674753 7.980894 8.810986 39 H 7.122468 9.755554 9.738059 5.796392 7.478915 40 H 4.926279 7.377190 7.954341 3.623180 5.631098 41 H 6.561192 4.513804 2.589674 2.250743 3.782266 42 H 8.877060 4.504802 2.597535 5.993739 6.126439 43 H 7.373267 2.555470 4.509985 5.769251 5.445816 44 H 4.151672 2.316257 6.157919 3.361806 2.072340 45 H 3.496619 3.845483 6.772847 2.721917 2.044254 46 H 4.208794 4.651896 5.471656 2.629844 5.188886 47 H 3.463760 4.389284 6.573071 3.945370 5.962498 48 H 4.611297 3.468071 4.882077 3.364858 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450125 6.443610 0.000000 9 N 9.191995 11.285803 7.632635 0.000000 10 C 1.321785 1.358185 5.746821 9.971520 0.000000 11 C 2.203600 1.322266 5.675263 11.354416 2.087132 12 C 2.434560 3.603242 3.376424 10.049548 3.473545 13 C 3.298537 4.421953 2.970839 10.012511 4.295788 14 C 4.611646 5.903358 2.477700 10.051606 5.733074 15 C 5.743411 6.944874 3.172307 10.365022 6.792025 16 C 4.715929 6.436306 1.304995 8.894183 5.989415 17 C 6.035491 8.042895 2.306719 7.760582 7.351292 18 C 5.249688 7.376248 1.378657 6.862565 6.556944 19 C 8.258427 10.409536 6.486787 1.163181 9.122570 20 C 5.640062 7.879838 2.462897 5.393198 6.865534 21 C 6.551572 8.803858 3.732641 4.832384 7.731842 22 C 7.276983 9.528782 4.877846 3.510261 8.350379 23 C 7.204022 9.418908 5.089920 2.592233 8.186520 24 C 6.382756 8.558252 4.252102 3.510965 7.368861 25 C 5.549538 7.751148 2.871181 4.833634 6.668364 26 C 4.025747 4.383107 4.427476 11.346586 4.661260 27 C 4.400394 4.501917 5.182646 11.510872 4.789644 28 C 5.486614 5.080465 6.532144 12.823989 5.637995 29 C 6.179190 5.532211 7.208577 13.916885 6.309583 30 C 5.919131 5.431487 6.690827 13.791375 6.212109 31 C 4.911351 4.876145 5.366191 12.572856 5.437273 32 H 2.101011 2.151116 6.367351 9.677917 1.081925 33 H 3.232455 2.149209 6.169133 12.297777 3.147015 34 H 3.259036 5.052405 1.909167 8.164062 4.405578 35 H 5.086671 6.132219 3.322115 10.948007 6.144753 36 H 6.905421 8.931121 3.350740 7.717313 8.204691 37 H 6.918015 9.122060 4.073494 5.635883 8.121046 38 H 8.106615 10.337680 5.835989 3.492965 9.147538 39 H 6.643693 8.709170 4.891972 3.494596 7.511375 40 H 5.140490 7.238524 2.525342 5.647573 6.237520 41 H 4.191277 4.574255 4.924602 10.701392 4.596534 42 H 7.127226 6.259271 8.281617 14.917962 7.135543 43 H 6.715949 6.098113 7.452817 14.705653 6.979607 44 H 3.262332 3.955780 4.086574 10.979616 4.118017 45 H 2.523952 4.187081 2.766768 9.224342 3.751690 46 H 5.647110 6.983154 2.990327 9.638421 6.682051 47 H 6.642247 7.932050 3.470386 10.546050 7.752099 48 H 6.087274 6.954636 4.179376 11.327148 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392026 1.554173 0.000000 14 C 4.798782 2.543996 1.566131 0.000000 15 C 5.900469 3.918925 2.564087 1.534452 0.000000 16 C 5.454138 2.969518 2.522640 1.504326 2.481264 17 C 7.214219 4.789518 4.817902 3.915590 4.672661 18 C 6.679914 4.387730 4.270432 3.670836 4.346815 19 C 10.391934 8.972306 8.928733 8.920190 9.263468 20 C 7.398480 5.368954 5.283192 4.933639 5.478397 21 C 8.385247 6.411800 6.528679 6.146394 6.769186 22 C 9.267074 7.491991 7.595343 7.344706 7.885267 23 C 9.273082 7.683520 7.629580 7.543539 7.934336 24 C 8.390478 6.839755 6.598446 6.599148 6.872931 25 C 7.412210 5.641181 5.343160 5.237149 5.562518 26 C 3.318750 2.518393 1.525001 2.537999 2.998039 27 C 3.750022 3.587764 2.534549 3.622800 3.664444 28 C 4.414696 4.729558 3.809677 4.770186 4.655596 29 C 4.715144 5.089838 4.354474 5.125940 5.093826 30 C 4.373486 4.400055 3.851707 4.424453 4.634585 31 C 3.677642 3.114001 2.564722 3.127908 3.615240 32 H 3.132067 4.460407 5.220395 6.637049 7.642812 33 H 1.081057 2.859020 3.599925 4.874422 5.924532 34 H 4.410033 2.664943 1.923682 2.471600 3.067169 35 H 4.907344 2.736546 2.168929 1.093389 2.154307 36 H 8.131562 5.747473 5.877198 4.951753 5.671777 37 H 8.624441 6.564698 6.820889 6.312935 7.046939 38 H 10.102340 8.352775 8.556915 8.275475 8.863713 39 H 8.643034 7.296970 6.939638 7.074879 7.214812 40 H 6.866475 5.155000 4.627424 4.613630 4.791172 41 H 4.043563 3.828278 2.726059 3.862698 3.817682 42 H 5.547873 6.138120 5.438361 6.176545 6.057200 43 H 5.015771 5.080936 4.701112 5.099686 5.347008 44 H 2.718231 1.091119 2.189606 2.811996 4.224002 45 H 3.299835 1.091289 2.177408 2.732536 4.178643 46 H 6.089398 4.226983 2.788241 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241325 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433070 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722695 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486885 3.718497 1.402609 26 C 3.865302 6.247971 5.756492 10.291535 6.763583 27 C 4.872210 7.236516 6.551007 10.521236 7.366524 28 C 6.127006 8.529815 7.904014 11.855476 8.746311 29 C 6.579275 8.992527 8.553770 12.908697 9.547264 30 C 5.875334 8.224130 7.968029 12.731902 9.097779 31 C 4.534172 6.862468 6.616148 11.492466 7.770221 32 H 6.775214 7.952552 7.069765 8.922591 7.168504 33 H 5.731832 7.624308 7.225372 11.305270 8.091922 34 H 2.424962 4.174891 3.159768 7.100838 3.773439 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829051 2.741552 2.729861 4.583109 2.163347 38 H 6.866513 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408586 40 H 3.784228 4.035145 2.687722 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754737 6.898846 42 H 7.643388 10.059170 9.630046 13.925767 10.617331 43 H 6.521596 8.786903 8.671808 13.628014 9.876389 44 H 3.380713 5.140487 5.009557 9.886042 6.131324 45 H 2.556095 3.926744 3.539927 8.133381 4.485728 46 H 2.767020 4.796519 4.187919 8.574005 5.084244 47 H 2.690502 4.482196 4.395345 9.435553 5.581934 48 H 3.436352 5.706918 5.403328 10.241735 6.526338 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036866 9.077976 9.032044 7.923388 6.713094 27 C 8.699045 9.606440 9.360529 8.138310 7.054113 28 C 10.082305 10.989708 10.719053 9.474683 8.415070 29 C 10.847268 11.854348 11.709785 10.519749 9.378713 30 C 10.332482 11.439683 11.458108 10.362624 9.132402 31 C 8.979028 10.110198 10.190369 9.147521 7.885499 32 H 7.943631 8.395265 8.128066 7.365105 6.854921 33 H 9.105241 10.071985 10.136113 9.237146 8.178840 34 H 5.104347 5.999794 5.847220 4.730700 3.536781 35 H 6.804393 8.074369 8.403293 7.546325 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248789 9.041558 8.664543 7.390558 6.407680 42 H 11.924363 12.920353 12.746741 11.536011 10.416951 43 H 11.065017 12.224416 12.325617 11.275712 10.012780 44 H 7.095807 8.254547 8.567911 7.791606 6.555218 45 H 5.426053 6.526887 6.826064 6.107610 4.917598 46 H 6.441024 7.428544 7.307734 6.150723 4.920187 47 H 6.779445 7.936114 8.091521 7.126709 5.814421 48 H 7.832108 8.935124 8.935177 7.822335 6.540120 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629895 5.619057 6.440065 7.202236 7.211426 33 H 3.172088 3.703055 4.116889 4.106669 3.623232 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059572 4.106496 36 H 7.302219 8.312808 9.601027 10.033282 9.220302 37 H 8.340931 9.144502 10.515093 11.166601 10.527333 38 H 10.056278 10.630395 12.016015 12.851374 12.390600 39 H 8.145715 8.175650 9.457370 10.594644 10.579494 40 H 5.894205 6.118591 7.456577 8.468933 8.314554 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437675 46 H 3.324188 3.653531 4.732294 5.436893 5.220206 47 H 4.007457 4.726537 5.637324 5.957367 5.402894 48 H 2.666445 3.192165 3.926549 4.232580 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474614 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036653 4.986982 0.000000 35 H 2.835090 7.123749 4.777169 3.475618 0.000000 36 H 7.860573 8.756936 8.545824 5.217595 5.207686 37 H 9.150202 8.398907 9.278546 5.632672 6.818057 38 H 11.044905 9.150098 10.910384 7.023266 8.942723 39 H 9.441996 7.419355 9.515386 5.019768 8.084183 40 H 7.127351 6.491127 7.595172 2.753105 5.630435 41 H 3.369629 5.282298 4.264274 3.172370 4.523661 42 H 3.390745 7.983865 4.873771 6.933489 6.066397 43 H 2.136478 7.999730 4.121411 6.557028 4.578819 44 H 2.812317 5.156040 2.675535 3.644547 2.557506 45 H 4.109065 4.601948 3.786090 2.558159 3.022574 46 H 4.247108 7.425426 6.268196 2.647000 3.063004 47 H 4.426435 8.600800 6.839903 3.875613 2.512434 48 H 3.062674 7.887865 5.748535 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312341 0.000000 38 H 4.712332 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763967 4.301181 4.959073 2.472386 0.000000 41 H 8.208479 8.804977 10.087237 7.326279 5.427394 42 H 11.096039 12.249663 13.922754 11.569319 9.486838 43 H 9.734047 11.176885 13.144229 11.544618 9.236362 44 H 6.031450 7.107678 9.061876 8.306703 6.113750 45 H 4.832174 5.528386 7.345188 6.678932 4.606661 46 H 5.807448 6.876698 8.453532 6.377379 4.041530 47 H 5.372303 6.965113 8.864932 7.545341 5.158007 48 H 6.703054 8.112082 9.924215 8.087373 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994780 4.537599 0.000000 45 H 4.566660 7.201652 6.089241 1.771889 0.000000 46 H 3.494571 6.391086 6.054791 4.766832 4.410027 47 H 4.896183 6.870492 5.981921 4.905973 4.824390 48 H 3.557189 5.128727 4.539436 4.414294 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1842921820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000005 0.000009 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2795 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2127 321. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000123 0.000000619 0.000000315 2 9 0.000000298 0.000001071 0.000000602 3 9 -0.000000357 0.000000403 -0.000000069 4 8 -0.000000112 0.000000026 -0.000000147 5 7 0.000000708 -0.000000190 0.000000466 6 7 0.000000572 -0.000000479 0.000000153 7 7 0.000001049 -0.000000373 0.000000415 8 7 -0.000000111 -0.000000045 0.000000020 9 7 -0.000000415 -0.000001992 -0.000001092 10 6 0.000000853 -0.000000794 0.000000344 11 6 0.000000661 -0.000000191 0.000000547 12 6 0.000000559 0.000000265 0.000000321 13 6 0.000000067 0.000000329 0.000000218 14 6 -0.000000185 0.000000564 0.000000080 15 6 -0.000000589 0.000000808 -0.000000044 16 6 -0.000000149 0.000000393 0.000000148 17 6 0.000000021 0.000000201 -0.000000047 18 6 -0.000000096 -0.000000067 -0.000000181 19 6 -0.000000304 -0.000001718 -0.000000861 20 6 -0.000000221 -0.000000474 -0.000000393 21 6 -0.000000102 -0.000000676 -0.000000431 22 6 -0.000000215 -0.000001035 -0.000000468 23 6 -0.000000316 -0.000001269 -0.000000738 24 6 -0.000000434 -0.000001084 -0.000000849 25 6 -0.000000464 -0.000000665 -0.000000544 26 6 0.000000037 0.000000513 0.000000241 27 6 -0.000000134 0.000000348 0.000000031 28 6 -0.000000234 0.000000627 0.000000069 29 6 -0.000000038 0.000000913 0.000000369 30 6 0.000000115 0.000001081 0.000000546 31 6 0.000000081 0.000000946 0.000000368 32 1 0.000000958 -0.000001052 0.000000186 33 1 0.000000851 0.000000232 0.000000656 34 1 -0.000000152 -0.000000152 -0.000000135 35 1 -0.000000023 0.000000884 0.000000360 36 1 -0.000000019 0.000000191 0.000000044 37 1 0.000000091 -0.000000543 -0.000000152 38 1 -0.000000033 -0.000001208 -0.000000487 39 1 -0.000000561 -0.000001258 -0.000000896 40 1 -0.000000465 -0.000000578 -0.000000526 41 1 -0.000000282 0.000000086 -0.000000123 42 1 -0.000000084 0.000001070 0.000000387 43 1 0.000000233 0.000001359 0.000000709 44 1 0.000000564 0.000000399 0.000000617 45 1 0.000000486 0.000000062 0.000000317 46 1 -0.000000683 0.000000521 -0.000000251 47 1 -0.000000702 0.000000969 -0.000000078 48 1 -0.000000598 0.000000964 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001992 RMS 0.000000585 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 0.000000044 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= 4.50D-11 DEPred=-6.34D-12 R=-7.10D+00 Trust test=-7.10D+00 RLast= 4.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 Eigenvalues --- 0.00195 0.00259 0.00307 0.00396 0.00513 Eigenvalues --- 0.00807 0.00941 0.01222 0.01443 0.01629 Eigenvalues --- 0.01798 0.01925 0.02045 0.02066 0.02068 Eigenvalues --- 0.02129 0.02141 0.02162 0.02175 0.02187 Eigenvalues --- 0.02195 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02253 0.02256 0.02271 0.02298 0.02403 Eigenvalues --- 0.02484 0.02489 0.03085 0.04625 0.04643 Eigenvalues --- 0.04866 0.05111 0.05467 0.05545 0.05581 Eigenvalues --- 0.05766 0.06033 0.06480 0.06682 0.07167 Eigenvalues --- 0.07395 0.08490 0.08588 0.09874 0.12620 Eigenvalues --- 0.15100 0.15513 0.15817 0.15901 0.15953 Eigenvalues --- 0.15995 0.16000 0.16002 0.16004 0.16017 Eigenvalues --- 0.16018 0.16117 0.16201 0.16943 0.18531 Eigenvalues --- 0.18954 0.19260 0.20827 0.21997 0.22062 Eigenvalues --- 0.22290 0.22913 0.22993 0.23367 0.23783 Eigenvalues --- 0.23979 0.24549 0.24790 0.24833 0.24980 Eigenvalues --- 0.25072 0.25137 0.25813 0.26256 0.26570 Eigenvalues --- 0.27379 0.29191 0.29471 0.29574 0.31101 Eigenvalues --- 0.32484 0.33503 0.34404 0.34471 0.34521 Eigenvalues --- 0.34578 0.34694 0.34803 0.35297 0.35358 Eigenvalues --- 0.35416 0.35439 0.35478 0.35492 0.35607 Eigenvalues --- 0.35697 0.35965 0.36110 0.36359 0.37143 Eigenvalues --- 0.39724 0.40460 0.41094 0.41927 0.42342 Eigenvalues --- 0.42868 0.44291 0.45355 0.45639 0.46530 Eigenvalues --- 0.46727 0.46828 0.47501 0.47544 0.47793 Eigenvalues --- 0.47992 0.48432 0.49122 0.50845 0.51417 Eigenvalues --- 0.52322 0.53752 0.54130 0.56097 0.59224 Eigenvalues --- 0.63989 0.67446 1.26219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.27471666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94563219D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84277 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 -0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 -0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 -0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09353 A50 2.07438 0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 -0.00000 0.00000 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D11 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D12 -3.11410 0.00000 0.00000 0.00000 0.00000 -3.11409 D13 0.03885 0.00000 0.00000 0.00000 0.00000 0.03886 D14 -1.55658 0.00000 0.00000 -0.00000 -0.00000 -1.55658 D15 2.58038 0.00000 0.00000 -0.00000 -0.00000 2.58038 D16 0.54178 0.00000 0.00000 -0.00000 -0.00000 0.54178 D17 1.55217 0.00000 0.00000 -0.00000 -0.00000 1.55217 D18 -0.59405 -0.00000 0.00000 -0.00001 -0.00001 -0.59405 D19 -2.63265 -0.00000 0.00000 -0.00000 -0.00000 -2.63265 D20 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 0.00000 0.00000 -0.00000 -0.00000 3.13177 D26 -0.00842 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 0.00000 0.00000 0.00000 0.00000 -3.12397 D28 0.01389 0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 0.00000 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0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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=-8.890074D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965433 7.978999 6.698541 2 9 0 -1.994849 10.816567 2.790166 3 9 0 2.389844 9.347505 -0.042774 4 8 0 1.083858 8.428602 4.478993 5 7 0 1.111228 11.213427 5.091373 6 7 0 2.123749 10.940262 5.942241 7 7 0 2.684231 12.647489 4.567201 8 7 0 -0.489080 7.380167 6.492152 9 7 0 3.766024 4.200602 11.973172 10 6 0 3.039616 11.825002 5.587928 11 6 0 1.462985 12.228898 4.281321 12 6 0 -0.109876 10.438921 5.113595 13 6 0 -0.053388 9.196319 4.181821 14 6 0 -1.352376 8.343995 4.379155 15 6 0 -1.368986 7.118758 3.455543 16 6 0 -1.474972 7.895321 5.809771 17 6 0 -2.183595 7.277613 8.053900 18 6 0 -0.863881 7.030628 7.772013 19 6 0 2.981162 4.682685 11.262837 20 6 0 0.123822 6.434241 8.682001 21 6 0 -0.110447 6.363666 10.063705 22 6 0 0.820116 5.787955 10.913042 23 6 0 2.016452 5.274537 10.390348 24 6 0 2.266091 5.346458 9.012751 25 6 0 1.325737 5.921571 8.172214 26 6 0 0.070942 9.646302 2.730034 27 6 0 1.187487 9.285895 1.973621 28 6 0 1.301706 9.710964 0.658683 29 6 0 0.337323 10.494434 0.043744 30 6 0 -0.781229 10.861130 0.785602 31 6 0 -0.893296 10.436215 2.099751 32 1 0 3.996178 11.881722 6.090257 33 1 0 0.807163 12.628767 3.520606 34 1 0 0.900366 7.982359 5.329517 35 1 0 -2.211015 8.978556 4.143423 36 1 0 -2.733793 7.069885 8.960441 37 1 0 -1.020554 6.777202 10.485567 38 1 0 0.630976 5.740808 11.980028 39 1 0 3.191165 4.949496 8.608517 40 1 0 1.514330 5.970460 7.105672 41 1 0 1.960577 8.673575 2.420550 42 1 0 0.460203 10.807774 -0.986854 43 1 0 -1.568148 11.472159 0.357358 44 1 0 -0.941380 11.088187 4.835033 45 1 0 -0.252756 10.114977 6.145853 46 1 0 -0.488814 6.497083 3.635185 47 1 0 -2.263946 6.518208 3.637244 48 1 0 -1.370878 7.426661 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926380 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639536 4.246523 4.795451 0.000000 5 N 5.446437 3.885971 5.610347 2.851493 0.000000 6 N 5.936400 5.187845 6.199039 3.087216 1.350480 7 N 7.632569 5.329533 5.677008 4.513089 2.192174 8 N 2.556075 5.270758 7.407016 2.761551 4.383726 9 N 9.349360 12.699853 13.144103 9.012919 10.177761 10 C 7.217050 5.847243 6.185870 4.073113 2.083091 11 C 6.596627 4.021796 5.278190 3.824273 1.345771 12 C 4.088701 3.015636 5.833346 2.422624 1.446184 13 C 4.036800 2.886379 4.882565 1.403933 2.500468 14 C 2.848636 3.008533 5.879174 2.439746 3.848407 15 C 3.715602 3.808966 5.597707 2.963037 5.059023 16 C 1.737351 4.233434 7.162256 2.933082 4.267828 17 C 1.714704 6.345606 9.526642 4.978050 5.926470 18 C 2.543279 6.358555 8.776419 4.073328 5.346278 19 C 8.189046 11.583236 12.244469 7.978232 9.177920 20 C 3.982950 7.642465 9.473312 4.750202 6.058729 21 C 4.699423 8.734053 10.830312 6.072836 7.052429 22 C 6.073967 9.959523 11.626020 6.959854 7.963186 23 C 6.764816 10.225820 11.206182 6.764760 8.010554 24 C 6.297197 9.316560 9.900819 5.608231 7.150682 25 C 4.981853 7.997107 8.964116 4.470301 6.127099 26 C 5.267687 2.375001 3.626988 2.359587 3.018940 27 C 6.424919 3.624495 2.348469 2.650014 3.666275 28 C 7.595266 4.078340 1.344689 4.035675 4.684274 29 C 7.843592 3.617407 2.352822 4.949385 5.156980 30 C 6.931109 2.343744 3.610120 4.799674 4.716479 31 C 5.610751 1.354533 4.068748 3.687877 3.684016 32 H 8.004079 6.922251 6.827637 4.796021 3.125272 33 H 6.778797 3.415974 5.096002 4.316995 2.136106 34 H 4.101054 4.781560 5.739658 0.977851 3.246687 35 H 2.845503 2.292666 6.231233 3.357268 4.114676 36 H 2.448742 7.256443 10.606464 6.041850 6.850023 37 H 4.423622 8.745566 11.361480 6.575302 7.302185 38 H 6.770359 10.821823 12.674764 7.980906 8.811002 39 H 7.122471 9.755536 9.738040 5.796369 7.478855 40 H 4.926283 7.377173 7.954321 3.623149 5.631038 41 H 6.561191 4.513805 2.589675 2.250741 3.782266 42 H 8.877063 4.504802 2.597535 5.993738 6.126438 43 H 7.373274 2.555470 4.509985 5.769250 5.445815 44 H 4.151687 2.316259 6.157923 3.361806 2.072340 45 H 3.496639 3.845485 6.772847 2.721915 2.044254 46 H 4.208785 4.651897 5.471650 2.629843 5.188885 47 H 3.463746 4.389288 6.573067 3.945370 5.962498 48 H 4.611289 3.468073 4.882073 3.364859 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450118 6.443603 0.000000 9 N 9.191964 11.285769 7.632635 0.000000 10 C 1.321785 1.358185 5.746814 9.971484 0.000000 11 C 2.203600 1.322266 5.675256 11.354387 2.087132 12 C 2.434560 3.603242 3.376417 10.049529 3.473545 13 C 3.298536 4.421950 2.970836 10.012504 4.295786 14 C 4.611646 5.903356 2.477701 10.051607 5.733073 15 C 5.743410 6.944869 3.172313 10.365036 6.792022 16 C 4.715931 6.436307 1.304995 8.894184 5.989417 17 C 6.035504 8.042907 2.306719 7.760583 7.351305 18 C 5.249689 7.376248 1.378657 6.862566 6.556945 19 C 8.258399 10.409506 6.486788 1.163181 9.122538 20 C 5.640054 7.879830 2.462897 5.393198 6.865525 21 C 6.551589 8.803875 3.732643 4.832384 7.731860 22 C 7.276990 9.528790 4.877848 3.510262 8.350387 23 C 7.203998 9.418884 5.089921 2.592233 8.186494 24 C 6.382706 8.558202 4.252100 3.510965 7.368805 25 C 5.549492 7.751103 2.871179 4.833634 6.668314 26 C 4.025745 4.383102 4.427475 11.346580 4.661257 27 C 4.400393 4.501912 5.182644 11.510867 4.789640 28 C 5.486612 5.080459 6.532143 12.823986 5.637990 29 C 6.179187 5.532204 7.208577 13.916881 6.309578 30 C 5.919129 5.431480 6.690827 13.791369 6.212104 31 C 4.911350 4.876140 5.366191 12.572850 5.437269 32 H 2.101011 2.151116 6.367343 9.677875 1.081925 33 H 3.232455 2.149209 6.169127 12.297751 3.147015 34 H 3.259031 5.052399 1.909167 8.164058 4.405572 35 H 5.086671 6.132218 3.322114 10.948005 6.144752 36 H 6.905437 8.931137 3.350740 7.717316 8.204708 37 H 6.918057 9.122102 4.073498 5.635882 8.121092 38 H 8.106636 10.337703 5.835992 3.492965 9.147563 39 H 6.643619 8.709093 4.891969 3.494597 7.511292 40 H 5.140417 7.238453 2.525338 5.647573 6.237443 41 H 4.191277 4.574251 4.924599 10.701388 4.596531 42 H 7.127223 6.259264 8.281616 14.917958 7.135537 43 H 6.715947 6.098107 7.452817 14.705647 6.979602 44 H 3.262332 3.955782 4.086567 10.979595 4.118018 45 H 2.523951 4.187082 2.766760 9.224319 3.751690 46 H 5.647108 6.983148 2.990335 9.638439 6.682046 47 H 6.642247 7.932047 3.470393 10.546067 7.752096 48 H 6.087273 6.954632 4.179381 11.327162 6.993954 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392023 1.554173 0.000000 14 C 4.798781 2.543997 1.566131 0.000000 15 C 5.900466 3.918925 2.564086 1.534452 0.000000 16 C 5.454140 2.969520 2.522641 1.504327 2.481264 17 C 7.214230 4.789527 4.817905 3.915590 4.672656 18 C 6.679914 4.387730 4.270433 3.670837 4.346817 19 C 10.391908 8.972288 8.928727 8.920191 9.263481 20 C 7.398472 5.368948 5.283190 4.933639 5.478403 21 C 8.385261 6.411809 6.528686 6.146397 6.769187 22 C 9.267079 7.491993 7.595347 7.344708 7.885271 23 C 9.273062 7.683505 7.629575 7.543541 7.934347 24 C 8.390435 6.839724 6.598432 6.599147 6.872947 25 C 7.412170 5.641152 5.343145 5.237148 5.562533 26 C 3.318746 2.518393 1.525001 2.537999 2.998038 27 C 3.750019 3.587764 2.534549 3.622799 3.664441 28 C 4.414692 4.729559 3.809677 4.770185 4.655593 29 C 4.715139 5.089839 4.354474 5.125940 5.093825 30 C 4.373481 4.400056 3.851707 4.424455 4.634586 31 C 3.677638 3.114002 2.564723 3.127910 3.615241 32 H 3.132068 4.460406 5.220392 6.637048 7.642809 33 H 1.081057 2.859020 3.599923 4.874421 5.924529 34 H 4.410028 2.664941 1.923682 2.471601 3.067172 35 H 4.907344 2.736546 2.168929 1.093389 2.154307 36 H 8.131576 5.747484 5.877202 4.951752 5.671771 37 H 8.624478 6.564724 6.820905 6.312940 7.046936 38 H 10.102358 8.352786 8.556923 8.275478 8.863715 39 H 8.642970 7.296927 6.939616 7.074877 7.214833 40 H 6.866414 5.154955 4.627397 4.613628 4.791194 41 H 4.043561 3.828278 2.726058 3.862695 3.817677 42 H 5.547868 6.138121 5.438361 6.176545 6.057199 43 H 5.015766 5.080937 4.701113 5.099688 5.347009 44 H 2.718233 1.091119 2.189607 2.811997 4.224003 45 H 3.299835 1.091289 2.177407 2.732538 4.178644 46 H 6.089394 4.226982 2.788240 2.170327 1.092454 47 H 6.849587 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722696 3.028623 2.502869 3.717749 1.403200 22 C 5.979281 4.406365 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764075 2.486885 3.718497 1.402609 26 C 3.865303 6.247974 5.756492 10.291531 6.763582 27 C 4.872209 7.236517 6.551006 10.521232 7.366523 28 C 6.127006 8.529815 7.904013 11.855473 8.746310 29 C 6.579276 8.992528 8.553770 12.908693 9.547263 30 C 5.875336 8.224133 7.968030 12.731897 9.097778 31 C 4.534174 6.862472 6.616150 11.492461 7.770221 32 H 6.775216 7.952566 7.069766 8.922554 7.168495 33 H 5.731834 7.624318 7.225372 11.305247 8.091915 34 H 2.424964 4.174895 3.159770 7.100834 3.773438 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491804 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741547 2.729862 4.583108 2.163347 38 H 6.866514 5.069325 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784228 4.035150 2.687723 4.592601 2.152538 41 H 4.888302 7.131445 6.270167 9.754734 6.898844 42 H 7.643389 10.059172 9.630046 13.925763 10.617330 43 H 6.521599 8.786907 8.671810 13.628009 9.876388 44 H 3.380714 5.140493 5.009555 9.886023 6.131315 45 H 2.556098 3.926756 3.539926 8.133360 4.485719 46 H 2.767021 4.796515 4.187922 8.574021 5.084252 47 H 2.690500 4.482187 4.395347 9.435569 5.581940 48 H 3.436352 5.706913 5.403330 10.241747 6.526344 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077981 9.032040 7.923376 6.713081 27 C 8.699052 9.606445 9.360526 8.138298 7.054101 28 C 10.082312 10.989714 10.719050 9.474672 8.415059 29 C 10.847274 11.854353 11.709783 10.519739 9.378703 30 C 10.332488 11.439687 11.458105 10.362613 9.132392 31 C 8.979035 10.110203 10.190365 9.147509 7.885488 32 H 7.943651 8.395274 8.128037 7.365043 6.854867 33 H 9.105253 10.071990 10.136095 9.237107 8.178805 34 H 5.104356 5.999801 5.847218 4.730687 3.536766 35 H 6.804394 8.074370 8.403291 7.546322 6.171299 36 H 2.932215 4.252796 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248796 9.041564 8.664540 7.390546 6.407666 42 H 11.924370 12.920358 12.746739 11.536001 10.416941 43 H 11.065024 12.224420 12.325614 11.275701 10.012770 44 H 7.095813 8.254546 8.567894 7.791576 6.555190 45 H 5.426062 6.526888 6.826045 6.107575 4.917564 46 H 6.441027 7.428551 7.307749 6.150744 4.920207 47 H 6.779443 7.936117 8.091535 7.126732 5.814444 48 H 7.832110 8.935130 8.935188 7.822350 6.540134 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629891 5.619052 6.440059 7.202229 7.211420 33 H 3.172084 3.703053 4.116886 4.106665 3.623227 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043799 5.001904 5.059573 4.106499 36 H 7.302222 8.312808 9.601028 10.033283 9.220305 37 H 8.340947 9.144517 10.515108 11.166616 10.527348 38 H 10.056287 10.630405 12.016025 12.851384 12.390608 39 H 8.145695 8.175630 9.457351 10.594626 10.579476 40 H 5.894183 6.118568 7.456557 8.468914 8.314536 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936605 4.994404 4.058952 45 H 3.462984 4.491013 5.717396 6.142306 5.437676 46 H 3.324185 3.653526 4.732289 5.436889 5.220204 47 H 4.007457 4.726534 5.637322 5.957367 5.402896 48 H 2.666444 3.192162 3.926547 4.232579 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474610 0.000000 33 H 3.117318 4.163052 0.000000 34 H 4.435089 5.036646 4.986978 0.000000 35 H 2.835092 7.123748 4.777168 3.475618 0.000000 36 H 7.860577 8.756954 8.545837 5.217599 5.207685 37 H 9.150217 8.398957 9.278579 5.632689 6.818060 38 H 11.044913 9.150126 10.910400 7.023277 8.942724 39 H 9.441977 7.419261 9.515330 5.019747 8.084178 40 H 7.127332 6.491044 7.595118 2.753074 5.630432 41 H 3.369629 5.282293 4.264273 3.172367 4.523659 42 H 3.390745 7.983858 4.873766 6.933488 6.066398 43 H 2.136478 7.999724 4.121405 6.557029 4.578823 44 H 2.812320 5.156041 2.675538 3.644545 2.557507 45 H 4.109066 4.601947 3.786091 2.558155 3.022576 46 H 4.247108 7.425420 6.268192 2.647003 3.063004 47 H 4.426437 8.600797 6.839901 3.875616 2.512435 48 H 3.062674 7.887861 5.748531 3.742694 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312328 0.000000 38 H 4.712327 2.456640 0.000000 39 H 6.302779 4.960080 4.306718 0.000000 40 H 4.763975 4.301182 4.959073 2.472385 0.000000 41 H 8.208478 8.804991 10.087248 7.326258 5.427369 42 H 11.096040 12.249677 13.922763 11.569301 9.486821 43 H 9.734052 11.176899 13.144237 11.544601 9.236346 44 H 6.031458 7.107699 9.061883 8.306662 6.113709 45 H 4.832188 5.528415 7.345198 6.678884 4.606611 46 H 5.807442 6.876696 8.453537 6.377405 4.041559 47 H 5.372292 6.965101 8.864929 7.545373 5.158042 48 H 6.703048 8.112080 9.924218 8.087393 5.702749 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481231 5.994784 4.537603 0.000000 45 H 4.566658 7.201652 6.089242 1.771889 0.000000 46 H 3.494563 6.391083 6.054791 4.766832 4.410027 47 H 4.896177 6.870491 5.981924 4.905974 4.824392 48 H 3.557186 5.128727 4.539437 4.414295 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846722172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000003 -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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2274 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3641 726. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000052 0.000000624 0.000000214 2 9 0.000000335 0.000001021 0.000000654 3 9 -0.000000342 0.000000432 -0.000000100 4 8 -0.000000115 -0.000000082 -0.000000136 5 7 0.000000563 -0.000000057 0.000000290 6 7 0.000000800 -0.000000589 0.000000333 7 7 0.000000887 -0.000000505 0.000000463 8 7 -0.000000343 0.000000149 -0.000000278 9 7 -0.000000495 -0.000001962 -0.000001153 10 6 0.000000811 -0.000000681 0.000000239 11 6 0.000000967 -0.000000003 0.000000550 12 6 0.000000392 0.000000009 0.000000399 13 6 0.000000035 0.000000416 0.000000075 14 6 -0.000000155 0.000000595 0.000000211 15 6 -0.000000532 0.000000767 -0.000000069 16 6 0.000000033 0.000000404 0.000000009 17 6 -0.000000130 0.000000234 0.000000100 18 6 -0.000000167 -0.000000154 -0.000000027 19 6 -0.000000294 -0.000001714 -0.000000867 20 6 -0.000000174 -0.000000520 -0.000000259 21 6 -0.000000055 -0.000000670 -0.000000307 22 6 -0.000000050 -0.000001081 -0.000000572 23 6 -0.000000423 -0.000001229 -0.000000755 24 6 -0.000000466 -0.000001102 -0.000000716 25 6 -0.000000323 -0.000000759 -0.000000533 26 6 -0.000000021 0.000000546 0.000000204 27 6 -0.000000185 0.000000407 0.000000043 28 6 -0.000000200 0.000000526 0.000000197 29 6 -0.000000056 0.000000952 0.000000280 30 6 0.000000112 0.000001089 0.000000490 31 6 0.000000160 0.000000852 0.000000562 32 1 0.000000888 -0.000001024 0.000000197 33 1 0.000000839 0.000000203 0.000000652 34 1 -0.000000178 -0.000000122 -0.000000074 35 1 -0.000000017 0.000000887 0.000000323 36 1 0.000000018 0.000000161 0.000000104 37 1 0.000000063 -0.000000490 -0.000000158 38 1 -0.000000022 -0.000001190 -0.000000515 39 1 -0.000000596 -0.000001287 -0.000000903 40 1 -0.000000497 -0.000000591 -0.000000593 41 1 -0.000000282 0.000000133 -0.000000167 42 1 -0.000000086 0.000001075 0.000000371 43 1 0.000000207 0.000001365 0.000000698 44 1 0.000000608 0.000000474 0.000000509 45 1 0.000000466 0.000000030 0.000000367 46 1 -0.000000731 0.000000531 -0.000000276 47 1 -0.000000708 0.000000974 -0.000000075 48 1 -0.000000596 0.000000957 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001962 RMS 0.000000586 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 0.000000044 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= -5.46D-11 DEPred=-8.89D-12 R= 6.14D+00 Trust test= 6.14D+00 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 Eigenvalues --- 0.00195 0.00260 0.00304 0.00397 0.00483 Eigenvalues --- 0.00808 0.00948 0.01232 0.01439 0.01630 Eigenvalues --- 0.01798 0.01924 0.02044 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02187 Eigenvalues --- 0.02195 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02253 0.02257 0.02272 0.02298 0.02405 Eigenvalues --- 0.02484 0.02488 0.03087 0.04640 0.04653 Eigenvalues --- 0.04894 0.05106 0.05464 0.05542 0.05584 Eigenvalues --- 0.05729 0.06041 0.06535 0.06684 0.07169 Eigenvalues --- 0.07395 0.08487 0.08598 0.09901 0.12627 Eigenvalues --- 0.15089 0.15542 0.15816 0.15898 0.15954 Eigenvalues --- 0.15996 0.16000 0.16002 0.16005 0.16017 Eigenvalues --- 0.16018 0.16116 0.16201 0.16929 0.18528 Eigenvalues --- 0.19039 0.19260 0.20872 0.22010 0.22124 Eigenvalues --- 0.22396 0.22958 0.23009 0.23356 0.23791 Eigenvalues --- 0.23976 0.24530 0.24784 0.24837 0.24979 Eigenvalues --- 0.25074 0.25139 0.25811 0.26281 0.26523 Eigenvalues --- 0.27382 0.29178 0.29467 0.29581 0.31091 Eigenvalues --- 0.32519 0.33499 0.34423 0.34475 0.34524 Eigenvalues --- 0.34588 0.34697 0.34803 0.35300 0.35364 Eigenvalues --- 0.35416 0.35440 0.35477 0.35492 0.35611 Eigenvalues --- 0.35694 0.35964 0.36121 0.36361 0.37160 Eigenvalues --- 0.39750 0.40461 0.41111 0.41909 0.42351 Eigenvalues --- 0.42889 0.44262 0.45363 0.45822 0.46545 Eigenvalues --- 0.46728 0.46829 0.47490 0.47506 0.47788 Eigenvalues --- 0.47986 0.48410 0.49154 0.50872 0.51487 Eigenvalues --- 0.52401 0.53760 0.54134 0.56086 0.59228 Eigenvalues --- 0.64070 0.67495 1.26269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.94755177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95334619D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 -0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 -0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84277 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 -0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89621 -0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 -0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 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=-7.990966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965425 7.979013 6.698545 2 9 0 -1.994853 10.816555 2.790160 3 9 0 2.389854 9.347515 -0.042770 4 8 0 1.083863 8.428609 4.478997 5 7 0 1.111218 11.213437 5.091373 6 7 0 2.123740 10.940277 5.942243 7 7 0 2.684213 12.647510 4.567206 8 7 0 -0.489077 7.380164 6.492152 9 7 0 3.766014 4.200570 11.973165 10 6 0 3.039601 11.825024 5.587933 11 6 0 1.462970 12.228911 4.281323 12 6 0 -0.109882 10.438924 5.113592 13 6 0 -0.053385 9.196321 4.181821 14 6 0 -1.352370 8.343992 4.379154 15 6 0 -1.368973 7.118752 3.455545 16 6 0 -1.474967 7.895322 5.809771 17 6 0 -2.183587 7.277628 8.053905 18 6 0 -0.863877 7.030633 7.772015 19 6 0 2.981154 4.682660 11.262831 20 6 0 0.123825 6.434240 8.682001 21 6 0 -0.110429 6.363695 10.063710 22 6 0 0.820131 5.787976 10.913045 23 6 0 2.016448 5.274521 10.390344 24 6 0 2.266072 5.346413 9.012743 25 6 0 1.325721 5.921534 8.172208 26 6 0 0.070945 9.646302 2.730033 27 6 0 1.187494 9.285901 1.973624 28 6 0 1.301713 9.710968 0.658685 29 6 0 0.337326 10.494431 0.043742 30 6 0 -0.781229 10.861121 0.785598 31 6 0 -0.893296 10.436208 2.099748 32 1 0 3.996161 11.881751 6.090264 33 1 0 0.807147 12.628776 3.520607 34 1 0 0.900370 7.982364 5.329520 35 1 0 -2.211012 8.978548 4.143418 36 1 0 -2.733785 7.069904 8.960448 37 1 0 -1.020521 6.777261 10.485575 38 1 0 0.631004 5.740852 11.980034 39 1 0 3.191131 4.949422 8.608505 40 1 0 1.514302 5.970402 7.105662 41 1 0 1.960588 8.673587 2.420554 42 1 0 0.460206 10.807770 -0.986856 43 1 0 -1.568152 11.472145 0.357352 44 1 0 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6.345600 9.526644 4.978048 5.926461 18 C 2.543279 6.358552 8.776421 4.073327 5.346278 19 C 8.189045 11.583241 12.244473 7.978236 9.177941 20 C 3.982950 7.642465 9.473314 4.750202 6.058736 21 C 4.699424 8.734045 10.830305 6.072826 7.052415 22 C 6.073968 9.959518 11.626015 6.959847 7.963179 23 C 6.764815 10.225824 11.206185 6.764762 8.010572 24 C 6.297195 9.316570 9.900831 5.608245 7.150721 25 C 4.981851 7.997117 8.964128 4.470316 6.127136 26 C 5.267683 2.375001 3.626988 2.359588 3.018941 27 C 6.424918 3.624495 2.348469 2.650016 3.666275 28 C 7.595265 4.078340 1.344689 4.035677 4.684274 29 C 7.843589 3.617407 2.352822 4.949386 5.156981 30 C 6.931104 2.343744 3.610120 4.799675 4.716479 31 C 5.610745 1.354533 4.068748 3.687877 3.684017 32 H 8.004065 6.922252 6.827641 4.796025 3.125272 33 H 6.778782 3.415977 5.096007 4.317000 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246691 35 H 2.845502 2.292662 6.231233 3.357268 4.114676 36 H 2.448743 7.256436 10.606465 6.041847 6.850011 37 H 4.423625 8.745549 11.361466 6.575284 7.302150 38 H 6.770361 10.821814 12.674753 7.980894 8.810984 39 H 7.122468 9.755553 9.738060 5.796392 7.478913 40 H 4.926279 7.377190 7.954343 3.623180 5.631097 41 H 6.561192 4.513804 2.589674 2.250743 3.782266 42 H 8.877061 4.504802 2.597535 5.993739 6.126439 43 H 7.373267 2.555470 4.509985 5.769251 5.445816 44 H 4.151673 2.316256 6.157920 3.361806 2.072339 45 H 3.496622 3.845483 6.772847 2.721917 2.044254 46 H 4.208793 4.651896 5.471656 2.629844 5.188886 47 H 3.463759 4.389284 6.573071 3.945370 5.962498 48 H 4.611296 3.468072 4.882076 3.364858 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450125 6.443610 0.000000 9 N 9.191993 11.285801 7.632635 0.000000 10 C 1.321785 1.358185 5.746821 9.971518 0.000000 11 C 2.203600 1.322266 5.675262 11.354414 2.087132 12 C 2.434560 3.603242 3.376422 10.049546 3.473545 13 C 3.298536 4.421953 2.970838 10.012511 4.295788 14 C 4.611646 5.903358 2.477700 10.051607 5.733074 15 C 5.743410 6.944874 3.172308 10.365024 6.792024 16 C 4.715929 6.436306 1.304995 8.894183 5.989415 17 C 6.035493 8.042896 2.306719 7.760582 7.351294 18 C 5.249688 7.376249 1.378657 6.862565 6.556946 19 C 8.258425 10.409534 6.486788 1.163181 9.122568 20 C 5.640062 7.879838 2.462897 5.393198 6.865534 21 C 6.551572 8.803857 3.732641 4.832384 7.731842 22 C 7.276982 9.528782 4.877846 3.510261 8.350378 23 C 7.204020 9.418907 5.089920 2.592233 8.186519 24 C 6.382754 8.558251 4.252102 3.510965 7.368859 25 C 5.549537 7.751148 2.871182 4.833634 6.668363 26 C 4.025745 4.383106 4.427476 11.346586 4.661259 27 C 4.400393 4.501917 5.182646 11.510872 4.789643 28 C 5.486612 5.080465 6.532145 12.823990 5.637993 29 C 6.179188 5.532210 7.208577 13.916886 6.309581 30 C 5.919130 5.431485 6.690827 13.791374 6.212107 31 C 4.911350 4.876144 5.366191 12.572856 5.437271 32 H 2.101011 2.151116 6.367351 9.677915 1.081925 33 H 3.232455 2.149209 6.169133 12.297776 3.147015 34 H 3.259035 5.052406 1.909167 8.164061 4.405578 35 H 5.086671 6.132219 3.322115 10.948007 6.144753 36 H 6.905424 8.931123 3.350740 7.717313 8.204694 37 H 6.918016 9.122059 4.073494 5.635883 8.121047 38 H 8.106614 10.337679 5.835989 3.492965 9.147538 39 H 6.643690 8.709169 4.891972 3.494596 7.511373 40 H 5.140488 7.238524 2.525342 5.647574 6.237519 41 H 4.191276 4.574255 4.924602 10.701393 4.596532 42 H 7.127224 6.259270 8.281617 14.917962 7.135540 43 H 6.715948 6.098111 7.452817 14.705653 6.979605 44 H 3.262332 3.955780 4.086573 10.979614 4.118017 45 H 2.523953 4.187081 2.766766 9.224339 3.751691 46 H 5.647109 6.983155 2.990328 9.638423 6.682050 47 H 6.642247 7.932050 3.470387 10.546052 7.752099 48 H 6.087273 6.954636 4.179377 11.327149 6.993957 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392026 1.554173 0.000000 14 C 4.798782 2.543996 1.566131 0.000000 15 C 5.900469 3.918925 2.564087 1.534452 0.000000 16 C 5.454139 2.969518 2.522640 1.504326 2.481264 17 C 7.214220 4.789519 4.817902 3.915590 4.672660 18 C 6.679914 4.387729 4.270432 3.670836 4.346815 19 C 10.391932 8.972303 8.928733 8.920190 9.263470 20 C 7.398479 5.368953 5.283192 4.933639 5.478398 21 C 8.385246 6.411798 6.528678 6.146394 6.769186 22 C 9.267073 7.491989 7.595342 7.344706 7.885268 23 C 9.273081 7.683518 7.629580 7.543540 7.934337 24 C 8.390477 6.839753 6.598446 6.599148 6.872932 25 C 7.412209 5.641180 5.343160 5.237150 5.562519 26 C 3.318750 2.518393 1.525001 2.537999 2.998040 27 C 3.750023 3.587764 2.534549 3.622800 3.664444 28 C 4.414696 4.729558 3.809677 4.770186 4.655596 29 C 4.715144 5.089838 4.354474 5.125940 5.093826 30 C 4.373485 4.400055 3.851707 4.424453 4.634586 31 C 3.677641 3.114001 2.564722 3.127908 3.615241 32 H 3.132067 4.460407 5.220394 6.637049 7.642812 33 H 1.081057 2.859020 3.599926 4.874422 5.924533 34 H 4.410034 2.664943 1.923682 2.471600 3.067169 35 H 4.907344 2.736546 2.168929 1.093389 2.154307 36 H 8.131563 5.747474 5.877199 4.951753 5.671777 37 H 8.624440 6.564697 6.820888 6.312935 7.046939 38 H 10.102338 8.352773 8.556914 8.275474 8.863714 39 H 8.643033 7.296968 6.939638 7.074879 7.214814 40 H 6.866475 5.154999 4.627423 4.613631 4.791174 41 H 4.043565 3.828278 2.726059 3.862698 3.817682 42 H 5.547872 6.138120 5.438361 6.176545 6.057200 43 H 5.015770 5.080936 4.701112 5.099686 5.347008 44 H 2.718230 1.091119 2.189606 2.811996 4.224002 45 H 3.299834 1.091289 2.177408 2.732537 4.178643 46 H 6.089399 4.226983 2.788241 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433070 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486885 3.718497 1.402609 26 C 3.865302 6.247972 5.756492 10.291535 6.763583 27 C 4.872210 7.236517 6.551007 10.521237 7.366525 28 C 6.127007 8.529815 7.904014 11.855477 8.746312 29 C 6.579275 8.992527 8.553770 12.908697 9.547264 30 C 5.875334 8.224130 7.968029 12.731902 9.097779 31 C 4.534172 6.862468 6.616148 11.492466 7.770221 32 H 6.775215 7.952555 7.069766 8.922589 7.168505 33 H 5.731832 7.624308 7.225371 11.305269 8.091921 34 H 2.424963 4.174892 3.159769 7.100838 3.773439 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866513 5.069328 4.648185 2.675324 3.408084 39 H 6.187384 5.883513 4.634031 2.675948 3.408586 40 H 3.784229 4.035145 2.687722 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754738 6.898847 42 H 7.643388 10.059171 9.630046 13.925767 10.617331 43 H 6.521596 8.786903 8.671808 13.628014 9.876389 44 H 3.380712 5.140487 5.009556 9.886040 6.131322 45 H 2.556095 3.926745 3.539926 8.133378 4.485726 46 H 2.767020 4.796519 4.187920 8.574007 5.084245 47 H 2.690501 4.482195 4.395346 9.435555 5.581935 48 H 3.436352 5.706917 5.403328 10.241736 6.526339 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036866 9.077976 9.032044 7.923388 6.713094 27 C 8.699045 9.606440 9.360530 8.138311 7.054114 28 C 10.082305 10.989708 10.719053 9.474684 8.415071 29 C 10.847267 11.854348 11.709786 10.519750 9.378714 30 C 10.332481 11.439683 11.458108 10.362624 9.132402 31 C 8.979027 10.110198 10.190368 9.147520 7.885499 32 H 7.943632 8.395265 8.128065 7.365103 6.854920 33 H 9.105239 10.071984 10.136112 9.237145 8.178839 34 H 5.104347 5.999794 5.847220 4.730700 3.536781 35 H 6.804393 8.074369 8.403292 7.546325 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248790 9.041559 8.664544 7.390559 6.407681 42 H 11.924363 12.920353 12.746742 11.536012 10.416952 43 H 11.065017 12.224415 12.325617 11.275712 10.012780 44 H 7.095805 8.254544 8.567908 7.791603 6.555217 45 H 5.426051 6.526885 6.826061 6.107607 4.917596 46 H 6.441025 7.428545 7.307736 6.150725 4.920189 47 H 6.779446 7.936116 8.091522 7.126711 5.814423 48 H 7.832109 8.935125 8.935178 7.822337 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629894 5.619055 6.440062 7.202233 7.211423 33 H 3.172089 3.703058 4.116892 4.106671 3.623233 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059572 4.106496 36 H 7.302219 8.312808 9.601028 10.033282 9.220302 37 H 8.340931 9.144502 10.515093 11.166601 10.527332 38 H 10.056277 10.630395 12.016015 12.851374 12.390599 39 H 8.145715 8.175651 9.457371 10.594645 10.579495 40 H 5.894205 6.118591 7.456578 8.468933 8.314554 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744965 3.995995 4.936602 4.994401 4.058949 45 H 3.462984 4.491013 5.717396 6.142305 5.437675 46 H 3.324188 3.653531 4.732294 5.436893 5.220206 47 H 4.007457 4.726537 5.637324 5.957368 5.402894 48 H 2.666445 3.192165 3.926549 4.232580 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474612 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036653 4.986983 0.000000 35 H 2.835090 7.123749 4.777169 3.475618 0.000000 36 H 7.860573 8.756940 8.545825 5.217595 5.207686 37 H 9.150201 8.398909 9.278544 5.632673 6.818056 38 H 11.044904 9.150099 10.910381 7.023266 8.942722 39 H 9.441996 7.419353 9.515386 5.019768 8.084183 40 H 7.127351 6.491125 7.595172 2.753105 5.630436 41 H 3.369629 5.282296 4.264278 3.172370 4.523661 42 H 3.390745 7.983862 4.873772 6.933489 6.066397 43 H 2.136478 7.999728 4.121410 6.557029 4.578819 44 H 2.812317 5.156041 2.675534 3.644546 2.557506 45 H 4.109065 4.601948 3.786090 2.558158 3.022574 46 H 4.247109 7.425425 6.268198 2.647000 3.063004 47 H 4.426436 8.600800 6.839903 3.875614 2.512434 48 H 3.062674 7.887864 5.748536 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312341 0.000000 38 H 4.712332 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763967 4.301181 4.959073 2.472386 0.000000 41 H 8.208479 8.804977 10.087238 7.326280 5.427395 42 H 11.096039 12.249663 13.922754 11.569320 9.486839 43 H 9.734048 11.176884 13.144228 11.544619 9.236363 44 H 6.031450 7.107676 9.061873 8.306701 6.113748 45 H 4.832175 5.528385 7.345186 6.678929 4.606659 46 H 5.807447 6.876699 8.453534 6.377381 4.041532 47 H 5.372302 6.965113 8.864933 7.545343 5.158009 48 H 6.703053 8.112082 9.924216 8.087375 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994780 4.537600 0.000000 45 H 4.566660 7.201652 6.089241 1.771889 0.000000 46 H 3.494570 6.391086 6.054791 4.766831 4.410027 47 H 4.896182 6.870492 5.981921 4.905973 4.824391 48 H 3.557189 5.128728 4.539436 4.414294 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1842998331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000005 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3129. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2849 2421. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3129. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3135 1506. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000079 0.000000619 0.000000306 2 9 0.000000297 0.000001071 0.000000604 3 9 -0.000000357 0.000000405 -0.000000066 4 8 -0.000000103 0.000000024 -0.000000149 5 7 0.000000694 -0.000000170 0.000000436 6 7 0.000000596 -0.000000479 0.000000191 7 7 0.000001023 -0.000000404 0.000000425 8 7 -0.000000091 -0.000000041 -0.000000028 9 7 -0.000000354 -0.000002033 -0.000001036 10 6 0.000000863 -0.000000776 0.000000337 11 6 0.000000688 -0.000000165 0.000000521 12 6 0.000000533 0.000000258 0.000000324 13 6 0.000000043 0.000000318 0.000000214 14 6 -0.000000174 0.000000579 0.000000092 15 6 -0.000000592 0.000000803 -0.000000044 16 6 -0.000000203 0.000000387 0.000000148 17 6 -0.000000004 0.000000208 -0.000000044 18 6 -0.000000115 -0.000000062 -0.000000160 19 6 -0.000000617 -0.000001522 -0.000001142 20 6 -0.000000214 -0.000000473 -0.000000417 21 6 -0.000000079 -0.000000696 -0.000000326 22 6 -0.000000048 -0.000001114 -0.000000531 23 6 -0.000000200 -0.000001339 -0.000000649 24 6 -0.000000449 -0.000001102 -0.000000633 25 6 -0.000000389 -0.000000699 -0.000000543 26 6 0.000000041 0.000000511 0.000000246 27 6 -0.000000140 0.000000351 0.000000040 28 6 -0.000000235 0.000000627 0.000000060 29 6 -0.000000040 0.000000909 0.000000370 30 6 0.000000116 0.000001079 0.000000544 31 6 0.000000084 0.000000944 0.000000372 32 1 0.000000953 -0.000001052 0.000000194 33 1 0.000000853 0.000000226 0.000000656 34 1 -0.000000144 -0.000000153 -0.000000134 35 1 -0.000000023 0.000000881 0.000000358 36 1 -0.000000026 0.000000193 0.000000049 37 1 0.000000066 -0.000000541 -0.000000157 38 1 -0.000000058 -0.000001199 -0.000000531 39 1 -0.000000598 -0.000001232 -0.000000914 40 1 -0.000000468 -0.000000567 -0.000000547 41 1 -0.000000275 0.000000085 -0.000000121 42 1 -0.000000086 0.000001070 0.000000390 43 1 0.000000234 0.000001358 0.000000707 44 1 0.000000574 0.000000407 0.000000619 45 1 0.000000485 0.000000049 0.000000317 46 1 -0.000000685 0.000000522 -0.000000252 47 1 -0.000000698 0.000000971 -0.000000078 48 1 -0.000000597 0.000000964 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000045 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 110 DE= 1.91D-11 DEPred=-7.99D-12 R=-2.39D+00 Trust test=-2.39D+00 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 Eigenvalues --- 0.00194 0.00256 0.00308 0.00397 0.00523 Eigenvalues --- 0.00806 0.00943 0.01218 0.01444 0.01630 Eigenvalues --- 0.01798 0.01925 0.02045 0.02067 0.02069 Eigenvalues --- 0.02129 0.02141 0.02162 0.02175 0.02187 Eigenvalues --- 0.02195 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02253 0.02257 0.02271 0.02298 0.02402 Eigenvalues --- 0.02486 0.02488 0.03084 0.04627 0.04643 Eigenvalues --- 0.04860 0.05111 0.05470 0.05545 0.05581 Eigenvalues --- 0.05773 0.06030 0.06489 0.06683 0.07175 Eigenvalues --- 0.07397 0.08488 0.08584 0.09876 0.12623 Eigenvalues --- 0.15102 0.15516 0.15808 0.15900 0.15953 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16017 Eigenvalues --- 0.16018 0.16117 0.16199 0.16943 0.18519 Eigenvalues --- 0.18968 0.19258 0.20845 0.21995 0.22068 Eigenvalues --- 0.22304 0.22914 0.22993 0.23372 0.23782 Eigenvalues --- 0.23980 0.24546 0.24791 0.24834 0.24980 Eigenvalues --- 0.25072 0.25138 0.25813 0.26263 0.26572 Eigenvalues --- 0.27384 0.29185 0.29472 0.29594 0.31095 Eigenvalues --- 0.32498 0.33504 0.34398 0.34469 0.34521 Eigenvalues --- 0.34575 0.34694 0.34803 0.35297 0.35361 Eigenvalues --- 0.35416 0.35439 0.35477 0.35492 0.35607 Eigenvalues --- 0.35696 0.35965 0.36110 0.36349 0.37160 Eigenvalues --- 0.39729 0.40451 0.41028 0.41888 0.42348 Eigenvalues --- 0.42875 0.44296 0.45353 0.45726 0.46545 Eigenvalues --- 0.46726 0.46828 0.47496 0.47546 0.47792 Eigenvalues --- 0.47992 0.48440 0.49130 0.50859 0.51422 Eigenvalues --- 0.52343 0.53754 0.54131 0.56098 0.59225 Eigenvalues --- 0.63996 0.67450 1.26206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.74457835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93747533D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84277 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 -0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 -0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 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0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09349 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 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0.01389 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92766 -0.00000 0.00000 -0.00000 -0.00000 0.92766 D31 3.04235 -0.00000 0.00000 -0.00000 -0.00000 3.04235 D32 -1.12671 0.00000 0.00000 -0.00000 -0.00000 -1.12671 D33 3.05632 -0.00000 0.00000 -0.00000 -0.00000 3.05632 D34 -1.11218 -0.00000 0.00000 0.00000 0.00000 -1.11217 D35 1.00195 0.00000 0.00000 0.00000 0.00000 1.00195 D36 -1.13998 -0.00000 0.00000 -0.00000 -0.00000 -1.13998 D37 0.97471 0.00000 0.00000 0.00000 0.00000 0.97471 D38 3.08883 0.00000 0.00000 0.00000 0.00000 3.08883 D39 -1.05738 0.00000 0.00000 -0.00000 -0.00000 -1.05738 D40 1.07234 -0.00000 0.00000 -0.00000 -0.00000 1.07234 D41 3.13638 0.00000 0.00000 -0.00000 -0.00000 3.13638 D42 3.11621 0.00000 0.00000 -0.00000 -0.00000 3.11621 D43 -1.03726 -0.00000 0.00000 -0.00000 -0.00000 -1.03726 D44 1.02678 0.00000 0.00000 -0.00000 -0.00000 1.02678 D45 1.00881 -0.00000 0.00000 -0.00000 -0.00000 1.00880 D46 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D47 -1.08062 -0.00000 0.00000 -0.00000 -0.00000 -1.08063 D48 -0.01117 0.00000 0.00000 0.00000 0.00000 -0.01116 D49 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D50 2.07121 -0.00000 0.00000 0.00000 0.00000 2.07121 D51 -1.05718 -0.00000 0.00000 0.00000 0.00000 -1.05718 D52 -2.10988 0.00000 0.00000 0.00000 0.00000 -2.10988 D53 1.04491 0.00000 0.00000 0.00000 0.00000 1.04491 D54 1.00813 0.00000 0.00000 -0.00000 -0.00000 1.00813 D55 3.10308 0.00000 0.00000 -0.00000 -0.00000 3.10308 D56 -1.09004 0.00000 0.00000 -0.00000 -0.00000 -1.09005 D57 -1.13159 -0.00000 0.00000 -0.00000 -0.00000 -1.13159 D58 0.96336 -0.00000 0.00000 -0.00000 -0.00000 0.96336 D59 3.05342 -0.00000 0.00000 -0.00000 -0.00000 3.05342 D60 3.08707 0.00000 0.00000 -0.00000 -0.00000 3.08706 D61 -1.10117 0.00000 0.00000 -0.00000 -0.00000 -1.10117 D62 0.98889 0.00000 0.00000 -0.00000 -0.00000 0.98889 D63 2.36256 0.00000 0.00000 0.00001 0.00001 2.36257 D64 -0.80745 0.00000 0.00000 0.00001 0.00001 -0.80744 D65 -1.76950 0.00000 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0.00693 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00631 0.00000 0.00000 -0.00000 -0.00000 0.00631 D86 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D87 -3.11687 0.00000 0.00000 -0.00000 -0.00000 -3.11687 D88 0.01531 -0.00000 0.00000 -0.00000 -0.00000 0.01531 D89 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D90 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D92 -3.13152 -0.00000 0.00000 -0.00000 -0.00000 -3.13152 D93 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D94 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D95 -0.00376 -0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13299 -0.00000 0.00000 0.00000 0.00000 -3.13299 D99 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D100 0.00486 -0.00000 0.00000 0.00000 0.00000 0.00486 D101 -3.12885 -0.00000 0.00000 0.00000 0.00000 -3.12885 D102 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D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.264069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965432 7.979003 6.698543 2 9 0 -1.994850 10.816567 2.790164 3 9 0 2.389842 9.347501 -0.042775 4 8 0 1.083858 8.428605 4.478994 5 7 0 1.111229 11.213429 5.091372 6 7 0 2.123747 10.940266 5.942245 7 7 0 2.684236 12.647486 4.567198 8 7 0 -0.489080 7.380170 6.492154 9 7 0 3.766024 4.200597 11.973170 10 6 0 3.039616 11.825004 5.587930 11 6 0 1.462990 12.228895 4.281315 12 6 0 -0.109877 10.438925 5.113593 13 6 0 -0.053388 9.196321 4.181821 14 6 0 -1.352376 8.343998 4.379157 15 6 0 -1.368987 7.118760 3.455545 16 6 0 -1.474972 7.895324 5.809773 17 6 0 -2.183594 7.277616 8.053902 18 6 0 -0.863881 7.030630 7.772014 19 6 0 2.981161 4.682681 11.262835 20 6 0 0.123823 6.434242 8.682001 21 6 0 -0.110451 6.363655 10.063704 22 6 0 0.820112 5.787942 10.913041 23 6 0 2.016452 5.274535 10.390347 24 6 0 2.266096 5.346467 9.012752 25 6 0 1.325742 5.921581 8.172215 26 6 0 0.070942 9.646302 2.730033 27 6 0 1.187486 9.285894 1.973621 28 6 0 1.301705 9.710961 0.658682 29 6 0 0.337322 10.494430 0.043742 30 6 0 -0.781230 10.861127 0.785600 31 6 0 -0.893297 10.436214 2.099750 32 1 0 3.996176 11.881725 6.090262 33 1 0 0.807171 12.628761 3.520596 34 1 0 0.900366 7.982362 5.329518 35 1 0 -2.211016 8.978558 4.143424 36 1 0 -2.733793 7.069889 8.960443 37 1 0 -1.020562 6.777183 10.485566 38 1 0 0.630968 5.740786 11.980025 39 1 0 3.191173 4.949513 8.608519 40 1 0 1.514339 5.970480 7.105674 41 1 0 1.960577 8.673575 2.420550 42 1 0 0.460201 10.807769 -0.986857 43 1 0 -1.568150 11.472156 0.357356 44 1 0 -0.941379 11.088190 4.835030 45 1 0 -0.252757 10.114982 6.145852 46 1 0 -0.488815 6.497084 3.635187 47 1 0 -2.263947 6.518210 3.637248 48 1 0 -1.370879 7.426662 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926381 0.000000 3 F 8.717632 5.423027 0.000000 4 O 4.639536 4.246523 4.795451 0.000000 5 N 5.446437 3.885972 5.610348 2.851491 0.000000 6 N 5.936397 5.187847 6.199046 3.087218 1.350480 7 N 7.632569 5.329536 5.677008 4.513086 2.192174 8 N 2.556075 5.270759 7.407015 2.761551 4.383726 9 N 9.349360 12.699855 13.144102 9.012920 10.177765 10 C 7.217048 5.847246 6.185876 4.073113 2.083091 11 C 6.596628 4.021798 5.278186 3.824268 1.345771 12 C 4.088701 3.015636 5.833346 2.422623 1.446184 13 C 4.036800 2.886379 4.882565 1.403933 2.500468 14 C 2.848636 3.008533 5.879174 2.439746 3.848407 15 C 3.715601 3.808965 5.597707 2.963037 5.059023 16 C 1.737351 4.233435 7.162256 2.933082 4.267828 17 C 1.714704 6.345607 9.526642 4.978050 5.926471 18 C 2.543279 6.358556 8.776419 4.073328 5.346280 19 C 8.189046 11.583238 12.244468 7.978233 9.177923 20 C 3.982950 7.642467 9.473312 4.750203 6.058731 21 C 4.699423 8.734058 10.830315 6.072840 7.052440 22 C 6.073967 9.959528 11.626022 6.959858 7.963196 23 C 6.764816 10.225822 11.206181 6.764760 8.010558 24 C 6.297197 9.316558 9.900816 5.608228 7.150678 25 C 4.981854 7.997105 8.964112 4.470298 6.127093 26 C 5.267687 2.375001 3.626988 2.359587 3.018941 27 C 6.424919 3.624495 2.348469 2.650014 3.666276 28 C 7.595266 4.078340 1.344689 4.035675 4.684275 29 C 7.843592 3.617407 2.352822 4.949385 5.156981 30 C 6.931109 2.343744 3.610120 4.799674 4.716480 31 C 5.610751 1.354533 4.068748 3.687877 3.684018 32 H 8.004076 6.922254 6.827646 4.796021 3.125272 33 H 6.778800 3.415977 5.095991 4.316988 2.136106 34 H 4.101053 4.781560 5.739657 0.977851 3.246686 35 H 2.845503 2.292666 6.231233 3.357268 4.114677 36 H 2.448741 7.256443 10.606464 6.041850 6.850024 37 H 4.423622 8.745575 11.361485 6.575309 7.302202 38 H 6.770359 10.821830 12.674768 7.980911 8.811017 39 H 7.122472 9.755532 9.738034 5.796363 7.478846 40 H 4.926284 7.377168 7.954313 3.623140 5.631024 41 H 6.561190 4.513805 2.589675 2.250741 3.782267 42 H 8.877063 4.504802 2.597535 5.993738 6.126439 43 H 7.373274 2.555470 4.509985 5.769250 5.445816 44 H 4.151689 2.316259 6.157922 3.361806 2.072340 45 H 3.496638 3.845484 6.772847 2.721916 2.044253 46 H 4.208785 4.651897 5.471649 2.629844 5.188885 47 H 3.463745 4.389287 6.573067 3.945371 5.962497 48 H 4.611289 3.468072 4.882073 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450118 6.443602 0.000000 9 N 9.191968 11.285770 7.632635 0.000000 10 C 1.321785 1.358185 5.746813 9.971486 0.000000 11 C 2.203600 1.322266 5.675256 11.354389 2.087132 12 C 2.434560 3.603242 3.376419 10.049533 3.473545 13 C 3.298538 4.421949 2.970837 10.012506 4.295787 14 C 4.611647 5.903355 2.477701 10.051607 5.733073 15 C 5.743412 6.944868 3.172312 10.365034 6.792023 16 C 4.715930 6.436306 1.304995 8.894184 5.989415 17 C 6.035502 8.042908 2.306719 7.760583 7.351304 18 C 5.249688 7.376249 1.378657 6.862566 6.556945 19 C 8.258402 10.409507 6.486788 1.163181 9.122540 20 C 5.640055 7.879830 2.462897 5.393198 6.865526 21 C 6.551598 8.803885 3.732644 4.832384 7.731870 22 C 7.276999 9.528800 4.877849 3.510261 8.350396 23 C 7.204001 9.418886 5.089921 2.592233 8.186496 24 C 6.382701 8.558193 4.252100 3.510965 7.368798 25 C 5.549485 7.751094 2.871178 4.833634 6.668305 26 C 4.025749 4.383102 4.427475 11.346581 4.661260 27 C 4.400399 4.501911 5.182644 11.510868 4.789644 28 C 5.486618 5.080459 6.532143 12.823986 5.637996 29 C 6.179193 5.532206 7.208577 13.916881 6.309583 30 C 5.919133 5.431483 6.690827 13.791370 6.212109 31 C 4.911353 4.876142 5.366192 12.572852 5.437273 32 H 2.101011 2.151116 6.367342 9.677877 1.081925 33 H 3.232455 2.149209 6.169127 12.297754 3.147015 34 H 3.259033 5.052396 1.909167 8.164058 4.405572 35 H 5.086671 6.132219 3.322114 10.948005 6.144752 36 H 6.905435 8.931138 3.350740 7.717316 8.204706 37 H 6.918072 9.122120 4.073501 5.635882 8.121107 38 H 8.106650 10.337718 5.835993 3.492965 9.147577 39 H 6.643608 8.709078 4.891968 3.494597 7.511278 40 H 5.140401 7.238434 2.525336 5.647573 6.237425 41 H 4.191283 4.574248 4.924598 10.701388 4.596534 42 H 7.127229 6.259266 8.281616 14.917958 7.135543 43 H 6.715951 6.098111 7.452818 14.705649 6.979607 44 H 3.262331 3.955783 4.086570 10.979600 4.118018 45 H 2.523949 4.187082 2.766762 9.224325 3.751689 46 H 5.647111 6.983146 2.990334 9.638436 6.682047 47 H 6.642248 7.932046 3.470392 10.546064 7.752097 48 H 6.087276 6.954631 4.179381 11.327160 6.993956 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454140 2.969521 2.522641 1.504327 2.481264 17 C 7.214232 4.789529 4.817906 3.915590 4.672655 18 C 6.679915 4.387732 4.270433 3.670837 4.346816 19 C 10.391911 8.972292 8.928728 8.920191 9.263479 20 C 7.398474 5.368951 5.283191 4.933640 5.478402 21 C 8.385272 6.411819 6.528691 6.146399 6.769185 22 C 9.267090 7.492003 7.595352 7.344710 7.885269 23 C 9.273064 7.683510 7.629576 7.543541 7.934345 24 C 8.390429 6.839723 6.598430 6.599146 6.872947 25 C 7.412163 5.641149 5.343142 5.237147 5.562533 26 C 3.318744 2.518393 1.525001 2.537999 2.998038 27 C 3.750015 3.587764 2.534549 3.622798 3.664440 28 C 4.414689 4.729559 3.809677 4.770185 4.655593 29 C 4.715138 5.089839 4.354474 5.125940 5.093824 30 C 4.373481 4.400056 3.851707 4.424454 4.634585 31 C 3.677638 3.114001 2.564722 3.127910 3.615241 32 H 3.132068 4.460406 5.220394 6.637048 7.642810 33 H 1.081057 2.859020 3.599919 4.874419 5.924526 34 H 4.410025 2.664942 1.923682 2.471601 3.067172 35 H 4.907344 2.736546 2.168929 1.093389 2.154307 36 H 8.131579 5.747486 5.877202 4.951752 5.671770 37 H 8.624496 6.564739 6.820913 6.312943 7.046933 38 H 10.102374 8.352799 8.556930 8.275479 8.863712 39 H 8.642957 7.296922 6.939611 7.074875 7.214833 40 H 6.866397 5.154946 4.627390 4.613625 4.791196 41 H 4.043556 3.828279 2.726058 3.862695 3.817677 42 H 5.547867 6.138120 5.438361 6.176545 6.057198 43 H 5.015767 5.080937 4.701113 5.099688 5.347008 44 H 2.718235 1.091119 2.189607 2.811998 4.224003 45 H 3.299836 1.091289 2.177407 2.732537 4.178644 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882590 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028622 2.502869 3.717748 1.403200 22 C 5.979282 4.406365 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944539 3.764650 2.452510 2.425280 25 C 4.161826 3.764076 2.486885 3.718496 1.402609 26 C 3.865303 6.247974 5.756492 10.291531 6.763583 27 C 4.872209 7.236516 6.551006 10.521233 7.366523 28 C 6.127006 8.529815 7.904013 11.855473 8.746310 29 C 6.579276 8.992528 8.553771 12.908693 9.547263 30 C 5.875336 8.224134 7.968031 12.731898 9.097779 31 C 4.534174 6.862473 6.616151 11.492462 7.770222 32 H 6.775214 7.952563 7.069764 8.922556 7.168494 33 H 5.731834 7.624321 7.225374 11.305250 8.091918 34 H 2.424964 4.174895 3.159770 7.100835 3.773439 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491804 1.080595 2.215959 6.607607 2.940670 37 H 4.829055 2.741545 2.729862 4.583108 2.163347 38 H 6.866515 5.069324 4.648185 2.675324 3.408084 39 H 6.187381 5.883518 4.634031 2.675948 3.408586 40 H 3.784226 4.035152 2.687724 4.592600 2.152538 41 H 4.888302 7.131444 6.270167 9.754733 6.898844 42 H 7.643389 10.059172 9.630046 13.925763 10.617330 43 H 6.521599 8.786908 8.671811 13.628010 9.876390 44 H 3.380716 5.140497 5.009559 9.886028 6.131320 45 H 2.556098 3.926758 3.539929 8.133365 4.485723 46 H 2.767020 4.796514 4.187921 8.574019 5.084251 47 H 2.690500 4.482186 4.395345 9.435566 5.581938 48 H 3.436352 5.706912 5.403329 10.241745 6.526343 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428346 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036878 9.077985 9.032041 7.923373 6.713078 27 C 8.699056 9.606448 9.360527 8.138295 7.054097 28 C 10.082315 10.989717 10.719050 9.474669 8.415056 29 C 10.847279 11.854357 11.709783 10.519736 9.378700 30 C 10.332493 11.439692 11.458106 10.362610 9.132389 31 C 8.979040 10.110207 10.190366 9.147507 7.885485 32 H 7.943660 8.395283 8.128038 7.365034 6.854857 33 H 9.105265 10.072001 10.136097 9.237101 8.178798 34 H 5.104360 5.999804 5.847219 4.730685 3.536763 35 H 6.804396 8.074371 8.403292 7.546321 6.171298 36 H 2.932213 4.252795 5.275675 5.288838 4.291822 37 H 1.085023 2.132935 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410841 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148280 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248799 9.041567 8.664540 7.390542 6.407662 42 H 11.924374 12.920362 12.746739 11.535998 10.416938 43 H 11.065029 12.224425 12.325615 11.275699 10.012768 44 H 7.095824 8.254556 8.567900 7.791576 6.555189 45 H 5.426073 6.526899 6.826051 6.107575 4.917562 46 H 6.441024 7.428547 7.307747 6.150744 4.920207 47 H 6.779438 7.936112 8.091532 7.126733 5.814445 48 H 7.832109 8.935128 8.935186 7.822350 6.540133 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629895 5.619058 6.440067 7.202237 7.211426 33 H 3.172078 3.703043 4.116876 4.106658 3.623224 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043799 5.001904 5.059574 4.106499 36 H 7.302222 8.312808 9.601028 10.033284 9.220306 37 H 8.340954 9.144524 10.515114 11.166623 10.527356 38 H 10.056293 10.630410 12.016030 12.851390 12.390615 39 H 8.145690 8.175624 9.457345 10.594620 10.579471 40 H 5.894175 6.118560 7.456549 8.468907 8.314530 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995998 4.936604 4.994403 4.058951 45 H 3.462984 4.491013 5.717396 6.142306 5.437675 46 H 3.324185 3.653525 4.732288 5.436889 5.220203 47 H 4.007456 4.726534 5.637321 5.957366 5.402895 48 H 2.666444 3.192162 3.926547 4.232578 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474615 0.000000 33 H 3.117315 4.163052 0.000000 34 H 4.435089 5.036646 4.986973 0.000000 35 H 2.835092 7.123748 4.777169 3.475618 0.000000 36 H 7.860577 8.756951 8.545842 5.217598 5.207685 37 H 9.150225 8.398971 9.278598 5.632696 6.818064 38 H 11.044920 9.150140 10.910416 7.023282 8.942726 39 H 9.441972 7.419246 9.515317 5.019742 8.084177 40 H 7.127326 6.491025 7.595102 2.753065 5.630429 41 H 3.369629 5.282299 4.264263 3.172367 4.523659 42 H 3.390745 7.983866 4.873760 6.933488 6.066399 43 H 2.136478 7.999730 4.121404 6.557029 4.578823 44 H 2.812319 5.156041 2.675541 3.644546 2.557507 45 H 4.109066 4.601946 3.786093 2.558156 3.022574 46 H 4.247107 7.425422 6.268187 2.647004 3.063004 47 H 4.426436 8.600798 6.839898 3.875616 2.512435 48 H 3.062673 7.887864 5.748527 3.742694 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312323 0.000000 38 H 4.712325 2.456640 0.000000 39 H 6.302782 4.960080 4.306718 0.000000 40 H 4.763978 4.301182 4.959072 2.472384 0.000000 41 H 8.208478 8.804997 10.087253 7.326251 5.427360 42 H 11.096040 12.249684 13.922769 11.569295 9.486814 43 H 9.734053 11.176908 13.144244 11.544596 9.236340 44 H 6.031462 7.107716 9.061897 8.306658 6.113701 45 H 4.832189 5.528431 7.345212 6.678881 4.606603 46 H 5.807441 6.876692 8.453533 6.377406 4.041561 47 H 5.372291 6.965094 8.864923 7.545375 5.158046 48 H 6.703047 8.112078 9.924216 8.087392 5.702749 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481230 5.994783 4.537602 0.000000 45 H 4.566659 7.201652 6.089242 1.771889 0.000000 46 H 3.494563 6.391082 6.054790 4.766833 4.410028 47 H 4.896177 6.870490 5.981923 4.905975 4.824391 48 H 3.557186 5.128726 4.539436 4.414295 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846217354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000016 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2274 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2245. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3147 762. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000030 0.000000607 0.000000243 2 9 0.000000336 0.000001019 0.000000647 3 9 -0.000000340 0.000000434 -0.000000106 4 8 -0.000000099 -0.000000076 -0.000000195 5 7 0.000000535 -0.000000073 0.000000295 6 7 0.000000814 -0.000000594 0.000000339 7 7 0.000000901 -0.000000495 0.000000441 8 7 -0.000000350 0.000000152 -0.000000288 9 7 -0.000000521 -0.000001946 -0.000001178 10 6 0.000000780 -0.000000693 0.000000229 11 6 0.000000966 -0.000000010 0.000000604 12 6 0.000000436 -0.000000013 0.000000375 13 6 0.000000063 0.000000470 0.000000087 14 6 -0.000000159 0.000000552 0.000000216 15 6 -0.000000533 0.000000776 -0.000000056 16 6 0.000000050 0.000000399 0.000000020 17 6 -0.000000128 0.000000254 0.000000051 18 6 -0.000000172 -0.000000176 0.000000028 19 6 -0.000000168 -0.000001788 -0.000000754 20 6 -0.000000178 -0.000000512 -0.000000262 21 6 -0.000000090 -0.000000651 -0.000000357 22 6 -0.000000098 -0.000001052 -0.000000562 23 6 -0.000000441 -0.000001224 -0.000000741 24 6 -0.000000485 -0.000001088 -0.000000818 25 6 -0.000000335 -0.000000753 -0.000000548 26 6 -0.000000014 0.000000542 0.000000207 27 6 -0.000000157 0.000000393 0.000000024 28 6 -0.000000225 0.000000535 0.000000206 29 6 -0.000000042 0.000000953 0.000000279 30 6 0.000000121 0.000001083 0.000000495 31 6 0.000000126 0.000000880 0.000000537 32 1 0.000000892 -0.000001025 0.000000190 33 1 0.000000833 0.000000215 0.000000649 34 1 -0.000000194 -0.000000145 -0.000000014 35 1 -0.000000017 0.000000903 0.000000320 36 1 0.000000033 0.000000156 0.000000103 37 1 0.000000075 -0.000000485 -0.000000161 38 1 -0.000000019 -0.000001187 -0.000000493 39 1 -0.000000583 -0.000001298 -0.000000902 40 1 -0.000000504 -0.000000596 -0.000000585 41 1 -0.000000288 0.000000135 -0.000000163 42 1 -0.000000085 0.000001072 0.000000375 43 1 0.000000206 0.000001364 0.000000701 44 1 0.000000599 0.000000471 0.000000503 45 1 0.000000464 0.000000047 0.000000380 46 1 -0.000000727 0.000000535 -0.000000275 47 1 -0.000000710 0.000000968 -0.000000078 48 1 -0.000000596 0.000000960 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001946 RMS 0.000000587 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 0.000000047 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= 5.37D-11 DEPred=-1.26D-11 R=-4.25D+00 Trust test=-4.25D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00196 0.00260 0.00304 0.00398 0.00486 Eigenvalues --- 0.00809 0.00950 0.01234 0.01439 0.01631 Eigenvalues --- 0.01798 0.01924 0.02044 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02162 0.02175 0.02187 Eigenvalues --- 0.02195 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02253 0.02258 0.02272 0.02298 0.02405 Eigenvalues --- 0.02487 0.02489 0.03088 0.04637 0.04651 Eigenvalues --- 0.04896 0.05109 0.05467 0.05542 0.05584 Eigenvalues --- 0.05730 0.06042 0.06541 0.06684 0.07174 Eigenvalues --- 0.07395 0.08492 0.08590 0.09902 0.12623 Eigenvalues --- 0.15055 0.15544 0.15812 0.15899 0.15954 Eigenvalues --- 0.15996 0.16000 0.16002 0.16005 0.16017 Eigenvalues --- 0.16019 0.16116 0.16200 0.16909 0.18523 Eigenvalues --- 0.19043 0.19248 0.20842 0.22011 0.22129 Eigenvalues --- 0.22414 0.22962 0.23011 0.23359 0.23798 Eigenvalues --- 0.23976 0.24536 0.24789 0.24838 0.24979 Eigenvalues --- 0.25074 0.25140 0.25811 0.26274 0.26536 Eigenvalues --- 0.27386 0.29177 0.29466 0.29574 0.31089 Eigenvalues --- 0.32510 0.33496 0.34419 0.34472 0.34524 Eigenvalues --- 0.34585 0.34697 0.34803 0.35301 0.35363 Eigenvalues --- 0.35416 0.35438 0.35476 0.35492 0.35610 Eigenvalues --- 0.35694 0.35964 0.36117 0.36353 0.37160 Eigenvalues --- 0.39690 0.40477 0.41132 0.41900 0.42351 Eigenvalues --- 0.42895 0.44283 0.45364 0.45826 0.46541 Eigenvalues --- 0.46736 0.46829 0.47483 0.47499 0.47788 Eigenvalues --- 0.47986 0.48419 0.49152 0.50903 0.51499 Eigenvalues --- 0.52421 0.53767 0.54132 0.56083 0.59221 Eigenvalues --- 0.64064 0.67528 1.26265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-3.76594641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96351640D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 -0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 -0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 -0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 -0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09353 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00000 0.00000 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D11 -3.13262 0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11409 -0.00000 0.00000 -0.00000 -0.00000 -3.11410 D13 0.03886 -0.00000 0.00000 -0.00000 -0.00000 0.03885 D14 -1.55659 -0.00000 0.00000 0.00001 0.00001 -1.55658 D15 2.58038 -0.00000 0.00000 0.00001 0.00001 2.58039 D16 0.54177 0.00000 0.00000 0.00001 0.00001 0.54178 D17 1.55216 -0.00000 0.00000 0.00001 0.00001 1.55218 D18 -0.59406 0.00000 0.00000 0.00001 0.00001 -0.59404 D19 -2.63266 0.00000 0.00000 0.00001 0.00001 -2.63265 D20 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 D25 3.13177 -0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 -0.00000 0.00000 -0.00000 -0.00000 -3.12397 D28 0.01389 -0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92766 0.00000 0.00000 0.00000 0.00000 0.92766 D31 3.04235 0.00000 0.00000 0.00000 0.00000 3.04235 D32 -1.12671 -0.00000 0.00000 0.00000 0.00000 -1.12671 D33 3.05632 0.00000 0.00000 0.00000 0.00000 3.05632 D34 -1.11217 -0.00000 0.00000 0.00000 0.00000 -1.11217 D35 1.00195 -0.00000 0.00000 -0.00000 -0.00000 1.00195 D36 -1.13998 0.00000 0.00000 0.00000 0.00000 -1.13998 D37 0.97471 -0.00000 0.00000 0.00000 0.00000 0.97471 D38 3.08883 -0.00000 0.00000 0.00000 0.00000 3.08883 D39 -1.05738 -0.00000 0.00000 0.00000 0.00000 -1.05738 D40 1.07234 0.00000 0.00000 0.00000 0.00000 1.07234 D41 3.13638 -0.00000 0.00000 0.00000 0.00000 3.13638 D42 3.11621 -0.00000 0.00000 0.00000 0.00000 3.11621 D43 -1.03726 0.00000 0.00000 0.00000 0.00000 -1.03726 D44 1.02678 -0.00000 0.00000 0.00000 0.00000 1.02678 D45 1.00880 0.00000 0.00000 0.00000 0.00000 1.00881 D46 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D47 -1.08063 0.00000 0.00000 0.00000 0.00000 -1.08062 D48 -0.01116 -0.00000 0.00000 -0.00000 -0.00000 -0.01117 D49 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D50 2.07121 0.00000 0.00000 -0.00000 -0.00000 2.07121 D51 -1.05718 0.00000 0.00000 -0.00000 -0.00000 -1.05718 D52 -2.10988 -0.00000 0.00000 -0.00000 -0.00000 -2.10988 D53 1.04491 -0.00000 0.00000 -0.00000 -0.00000 1.04491 D54 1.00813 -0.00000 0.00000 0.00000 0.00000 1.00813 D55 3.10308 0.00000 0.00000 0.00000 0.00000 3.10308 D56 -1.09005 0.00000 0.00000 0.00000 0.00000 -1.09004 D57 -1.13159 0.00000 0.00000 0.00000 0.00000 -1.13159 D58 0.96336 0.00000 0.00000 0.00000 0.00000 0.96336 D59 3.05342 0.00000 0.00000 0.00000 0.00000 3.05342 D60 3.08706 -0.00000 0.00000 0.00000 0.00000 3.08707 D61 -1.10117 -0.00000 0.00000 0.00000 0.00000 -1.10117 D62 0.98889 -0.00000 0.00000 0.00000 0.00000 0.98889 D63 2.36257 -0.00000 0.00000 -0.00001 -0.00001 2.36256 D64 -0.80744 -0.00000 0.00000 -0.00001 -0.00001 -0.80745 D65 -1.76948 -0.00000 0.00000 -0.00001 -0.00001 -1.76949 D66 1.34369 -0.00000 0.00000 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0.00000 0.00000 3.13985 D85 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 -0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D94 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D101 -3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 -0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.299855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979010 6.698544 2 9 0 -1.994852 10.816556 2.790161 3 9 0 2.389854 9.347516 -0.042769 4 8 0 1.083863 8.428607 4.478996 5 7 0 1.111219 11.213436 5.091373 6 7 0 2.123742 10.940274 5.942241 7 7 0 2.684212 12.647511 4.567206 8 7 0 -0.489077 7.380164 6.492152 9 7 0 3.766014 4.200574 11.973166 10 6 0 3.039602 11.825023 5.587931 11 6 0 1.462969 12.228912 4.281324 12 6 0 -0.109882 10.438923 5.113593 13 6 0 -0.053385 9.196320 4.181821 14 6 0 -1.352370 8.343992 4.379154 15 6 0 -1.368974 7.118752 3.455544 16 6 0 -1.474968 7.895321 5.809770 17 6 0 -2.183588 7.277625 8.053904 18 6 0 -0.863877 7.030632 7.772014 19 6 0 2.981155 4.682663 11.262832 20 6 0 0.123825 6.434240 8.682001 21 6 0 -0.110428 6.363697 10.063710 22 6 0 0.820132 5.787979 10.913045 23 6 0 2.016448 5.274523 10.390345 24 6 0 2.266071 5.346412 9.012744 25 6 0 1.325721 5.921532 8.172208 26 6 0 0.070946 9.646302 2.730033 27 6 0 1.187494 9.285901 1.973624 28 6 0 1.301713 9.710969 0.658685 29 6 0 0.337326 10.494433 0.043743 30 6 0 -0.781229 10.861123 0.785599 31 6 0 -0.893296 10.436209 2.099749 32 1 0 3.996163 11.881749 6.090261 33 1 0 0.807144 12.628778 3.520611 34 1 0 0.900370 7.982363 5.329519 35 1 0 -2.211012 8.978548 4.143418 36 1 0 -2.733785 7.069901 8.960447 37 1 0 -1.020520 6.777265 10.485575 38 1 0 0.631005 5.740857 11.980034 39 1 0 3.191130 4.949421 8.608506 40 1 0 1.514301 5.970399 7.105662 41 1 0 1.960587 8.673586 2.420554 42 1 0 0.460206 10.807772 -0.986855 43 1 0 -1.568151 11.472147 0.357353 44 1 0 -0.941387 11.088184 4.835026 45 1 0 -0.252763 10.114980 6.145852 46 1 0 -0.488800 6.497080 3.635190 47 1 0 -2.263933 6.518200 3.637244 48 1 0 -1.370864 7.426653 2.407120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926371 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246522 4.795453 0.000000 5 N 5.446424 3.885970 5.610346 2.851495 0.000000 6 N 5.936388 5.187844 6.199036 3.087216 1.350480 7 N 7.632555 5.329533 5.677014 4.513097 2.192174 8 N 2.556075 5.270758 7.407018 2.761552 4.383731 9 N 9.349359 12.699858 13.144106 9.012923 10.177782 10 C 7.217038 5.847243 6.185871 4.073118 2.083091 11 C 6.596613 4.021796 5.278196 3.824279 1.345771 12 C 4.088689 3.015635 5.833345 2.422624 1.446184 13 C 4.036796 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848407 15 C 3.715609 3.808964 5.597711 2.963036 5.059024 16 C 1.737351 4.233431 7.162258 2.933081 4.267826 17 C 1.714705 6.345600 9.526644 4.978048 5.926462 18 C 2.543279 6.358552 8.776421 4.073327 5.346278 19 C 8.189045 11.583240 12.244473 7.978236 9.177939 20 C 3.982950 7.642464 9.473314 4.750202 6.058735 21 C 4.699424 8.734043 10.830305 6.072825 7.052412 22 C 6.073968 9.959517 11.626014 6.959846 7.963177 23 C 6.764815 10.225823 11.206185 6.764762 8.010570 24 C 6.297195 9.316570 9.900832 5.608245 7.150720 25 C 4.981851 7.997118 8.964128 4.470317 6.127136 26 C 5.267684 2.375001 3.626988 2.359587 3.018940 27 C 6.424918 3.624495 2.348469 2.650016 3.666275 28 C 7.595265 4.078340 1.344689 4.035677 4.684273 29 C 7.843590 3.617407 2.352822 4.949386 5.156980 30 C 6.931104 2.343744 3.610120 4.799675 4.716479 31 C 5.610746 1.354533 4.068748 3.687877 3.684016 32 H 8.004068 6.922251 6.827637 4.796024 3.125272 33 H 6.778782 3.415976 5.096012 4.317003 2.136106 34 H 4.101051 4.781559 5.739660 0.977851 3.246691 35 H 2.845503 2.292663 6.231233 3.357268 4.114676 36 H 2.448743 7.256437 10.606465 6.041847 6.850012 37 H 4.423625 8.745547 11.361464 6.575283 7.302146 38 H 6.770361 10.821812 12.674752 7.980893 8.810981 39 H 7.122468 9.755554 9.738062 5.796392 7.478913 40 H 4.926279 7.377191 7.954344 3.623181 5.631099 41 H 6.561192 4.513805 2.589674 2.250743 3.782266 42 H 8.877061 4.504802 2.597535 5.993739 6.126438 43 H 7.373268 2.555470 4.509985 5.769251 5.445815 44 H 4.151674 2.316257 6.157920 3.361806 2.072339 45 H 3.496624 3.845483 6.772847 2.721916 2.044254 46 H 4.208792 4.651896 5.471656 2.629844 5.188886 47 H 3.463757 4.389285 6.573071 3.945370 5.962498 48 H 4.611296 3.468072 4.882076 3.364858 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450125 6.443611 0.000000 9 N 9.191990 11.285800 7.632635 0.000000 10 C 1.321785 1.358185 5.746822 9.971516 0.000000 11 C 2.203600 1.322266 5.675262 11.354412 2.087132 12 C 2.434560 3.603242 3.376421 10.049543 3.473545 13 C 3.298535 4.421954 2.970838 10.012510 4.295787 14 C 4.611646 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944874 3.172308 10.365025 6.792024 16 C 4.715930 6.436307 1.304995 8.894183 5.989416 17 C 6.035496 8.042898 2.306719 7.760582 7.351297 18 C 5.249689 7.376249 1.378657 6.862565 6.556947 19 C 8.258423 10.409533 6.486787 1.163181 9.122567 20 C 5.640062 7.879838 2.462897 5.393197 6.865534 21 C 6.551571 8.803855 3.732641 4.832384 7.731841 22 C 7.276980 9.528779 4.877846 3.510261 8.350377 23 C 7.204018 9.418906 5.089920 2.592233 8.186518 24 C 6.382753 8.558252 4.252102 3.510965 7.368860 25 C 5.549537 7.751150 2.871182 4.833634 6.668364 26 C 4.025744 4.383106 4.427476 11.346585 4.661257 27 C 4.400390 4.501917 5.182646 11.510872 4.789641 28 C 5.486609 5.080464 6.532144 12.823990 5.637991 29 C 6.179185 5.532209 7.208577 13.916885 6.309578 30 C 5.919128 5.431484 6.690827 13.791374 6.212104 31 C 4.911348 4.876142 5.366191 12.572855 5.437270 32 H 2.101011 2.151116 6.367351 9.677913 1.081925 33 H 3.232455 2.149209 6.169133 12.297774 3.147015 34 H 3.259034 5.052407 1.909167 8.164061 4.405579 35 H 5.086671 6.132218 3.322114 10.948006 6.144752 36 H 6.905427 8.931125 3.350740 7.717312 8.204697 37 H 6.918014 9.122056 4.073493 5.635883 8.121045 38 H 8.106612 10.337676 5.835989 3.492965 9.147535 39 H 6.643690 8.709171 4.891972 3.494596 7.511374 40 H 5.140490 7.238527 2.525343 5.647573 6.237522 41 H 4.191273 4.574257 4.924602 10.701392 4.596531 42 H 7.127221 6.259268 8.281617 14.917962 7.135537 43 H 6.715946 6.098109 7.452817 14.705652 6.979602 44 H 3.262333 3.955780 4.086571 10.979610 4.118017 45 H 2.523953 4.187081 2.766765 9.224336 3.751691 46 H 5.647109 6.983155 2.990329 9.638425 6.682050 47 H 6.642247 7.932050 3.470388 10.546054 7.752098 48 H 6.087272 6.954636 4.179377 11.327151 6.993956 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900470 3.918925 2.564087 1.534452 0.000000 16 C 5.454139 2.969518 2.522641 1.504326 2.481264 17 C 7.214221 4.789519 4.817902 3.915590 4.672660 18 C 6.679914 4.387729 4.270432 3.670836 4.346815 19 C 10.391930 8.972301 8.928732 8.920190 9.263471 20 C 7.398479 5.368952 5.283191 4.933639 5.478399 21 C 8.385243 6.411796 6.528677 6.146394 6.769187 22 C 9.267070 7.491986 7.595341 7.344706 7.885269 23 C 9.273079 7.683516 7.629579 7.543540 7.934338 24 C 8.390478 6.839752 6.598446 6.599148 6.872933 25 C 7.412210 5.641179 5.343160 5.237150 5.562520 26 C 3.318751 2.518393 1.525001 2.537999 2.998040 27 C 3.750025 3.587764 2.534549 3.622800 3.664444 28 C 4.414698 4.729558 3.809677 4.770186 4.655596 29 C 4.715144 5.089838 4.354474 5.125940 5.093826 30 C 4.373484 4.400055 3.851707 4.424453 4.634586 31 C 3.677641 3.114001 2.564722 3.127908 3.615241 32 H 3.132067 4.460407 5.220394 6.637049 7.642811 33 H 1.081057 2.859020 3.599927 4.874423 5.924534 34 H 4.410035 2.664943 1.923682 2.471600 3.067170 35 H 4.907344 2.736546 2.168929 1.093389 2.154307 36 H 8.131564 5.747475 5.877199 4.951753 5.671777 37 H 8.624436 6.564693 6.820886 6.312934 7.046940 38 H 10.102334 8.352769 8.556912 8.275474 8.863715 39 H 8.643034 7.296967 6.939638 7.074880 7.214816 40 H 6.866478 5.155000 4.627424 4.613631 4.791174 41 H 4.043567 3.828278 2.726059 3.862698 3.817681 42 H 5.547873 6.138120 5.438361 6.176545 6.057200 43 H 5.015768 5.080936 4.701112 5.099686 5.347009 44 H 2.718230 1.091119 2.189606 2.811996 4.224002 45 H 3.299834 1.091289 2.177408 2.732537 4.178644 46 H 6.089400 4.226983 2.788241 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241325 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433070 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486885 3.718497 1.402609 26 C 3.865302 6.247972 5.756492 10.291534 6.763583 27 C 4.872210 7.236517 6.551007 10.521236 7.366525 28 C 6.127007 8.529815 7.904014 11.855476 8.746312 29 C 6.579275 8.992527 8.553770 12.908697 9.547264 30 C 5.875334 8.224130 7.968029 12.731901 9.097778 31 C 4.534172 6.862468 6.616148 11.492465 7.770221 32 H 6.775216 7.952558 7.069768 8.922588 7.168506 33 H 5.731832 7.624307 7.225371 11.305267 8.091920 34 H 2.424963 4.174892 3.159769 7.100837 3.773439 35 H 2.119404 4.264480 4.333112 9.803024 5.702956 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829050 2.741553 2.729861 4.583109 2.163347 38 H 6.866513 5.069328 4.648185 2.675324 3.408084 39 H 6.187384 5.883513 4.634031 2.675948 3.408586 40 H 3.784229 4.035144 2.687722 4.592601 2.152538 41 H 4.888304 7.131447 6.270169 9.754738 6.898847 42 H 7.643388 10.059171 9.630046 13.925767 10.617331 43 H 6.521596 8.786903 8.671808 13.628013 9.876388 44 H 3.380712 5.140486 5.009555 9.886037 6.131320 45 H 2.556096 3.926746 3.539925 8.133375 4.485724 46 H 2.767020 4.796519 4.187920 8.574008 5.084246 47 H 2.690501 4.482195 4.395346 9.435557 5.581936 48 H 3.436352 5.706917 5.403329 10.241737 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036865 9.077974 9.032043 7.923388 6.713094 27 C 8.699044 9.606439 9.360529 8.138311 7.054114 28 C 10.082304 10.989708 10.719053 9.474684 8.415072 29 C 10.847266 11.854347 11.709785 10.519750 9.378714 30 C 10.332480 11.439681 11.458108 10.362624 9.132403 31 C 8.979026 10.110196 10.190368 9.147521 7.885499 32 H 7.943632 8.395264 8.128064 7.365104 6.854922 33 H 9.105236 10.071980 10.136110 9.237145 8.178840 34 H 5.104346 5.999793 5.847220 4.730700 3.536782 35 H 6.804392 8.074368 8.403292 7.546325 6.171303 36 H 2.932220 4.252798 5.275671 5.288829 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248789 9.041558 8.664544 7.390560 6.407681 42 H 11.924362 12.920352 12.746741 11.536013 10.416952 43 H 11.065015 12.224414 12.325616 11.275712 10.012780 44 H 7.095802 8.254541 8.567906 7.791602 6.555216 45 H 5.426048 6.526881 6.826058 6.107605 4.917595 46 H 6.441026 7.428547 7.307738 6.150727 4.920190 47 H 6.779448 7.936118 8.091524 7.126712 5.814424 48 H 7.832110 8.935126 8.935179 7.822338 6.540122 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629892 5.619052 6.440059 7.202229 7.211420 33 H 3.172091 3.703061 4.116895 4.106674 3.623234 34 H 3.195930 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059572 4.106497 36 H 7.302219 8.312808 9.601028 10.033282 9.220302 37 H 8.340929 9.144501 10.515091 11.166599 10.527330 38 H 10.056276 10.630394 12.016014 12.851373 12.390597 39 H 8.145716 8.175652 9.457372 10.594646 10.579495 40 H 5.894206 6.118593 7.456579 8.468935 8.314556 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744965 3.995996 4.936602 4.994401 4.058949 45 H 3.462984 4.491013 5.717396 6.142306 5.437675 46 H 3.324188 3.653531 4.732294 5.436893 5.220206 47 H 4.007457 4.726537 5.637324 5.957368 5.402895 48 H 2.666445 3.192165 3.926549 4.232580 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474610 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036653 4.986985 0.000000 35 H 2.835090 7.123749 4.777168 3.475618 0.000000 36 H 7.860573 8.756943 8.545824 5.217596 5.207686 37 H 9.150199 8.398908 9.278539 5.632671 6.818055 38 H 11.044902 9.150097 10.910377 7.023265 8.942721 39 H 9.441996 7.419354 9.515387 5.019768 8.084183 40 H 7.127352 6.491128 7.595175 2.753107 5.630436 41 H 3.369629 5.282293 4.264282 3.172370 4.523660 42 H 3.390745 7.983858 4.873775 6.933489 6.066397 43 H 2.136478 7.999725 4.121410 6.557029 4.578820 44 H 2.812317 5.156041 2.675533 3.644546 2.557506 45 H 4.109065 4.601949 3.786089 2.558158 3.022575 46 H 4.247109 7.425424 6.268199 2.647001 3.063004 47 H 4.426436 8.600800 6.839904 3.875614 2.512434 48 H 3.062674 7.887863 5.748538 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312343 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302771 4.960081 4.306718 0.000000 40 H 4.763966 4.301181 4.959073 2.472386 0.000000 41 H 8.208480 8.804976 10.087237 7.326281 5.427397 42 H 11.096039 12.249661 13.922752 11.569321 9.486840 43 H 9.734048 11.176882 13.144226 11.544619 9.236364 44 H 6.031450 7.107671 9.061869 8.306700 6.113748 45 H 4.832176 5.528381 7.345181 6.678928 4.606659 46 H 5.807447 6.876700 8.453536 6.377382 4.041533 47 H 5.372301 6.965115 8.864935 7.545345 5.158010 48 H 6.703053 8.112082 9.924217 8.087376 5.702732 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994781 4.537600 0.000000 45 H 4.566659 7.201652 6.089241 1.771889 0.000000 46 H 3.494570 6.391086 6.054792 4.766831 4.410027 47 H 4.896182 6.870492 5.981922 4.905973 4.824391 48 H 3.557188 5.128728 4.539437 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843209817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000020 0.000008 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1378 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2748. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3052 2484. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000141 0.000000641 0.000000316 2 9 0.000000296 0.000001066 0.000000614 3 9 -0.000000356 0.000000405 -0.000000063 4 8 -0.000000102 0.000000008 -0.000000130 5 7 0.000000793 -0.000000190 0.000000511 6 7 0.000000495 -0.000000425 0.000000099 7 7 0.000001108 -0.000000336 0.000000397 8 7 -0.000000131 -0.000000055 0.000000066 9 7 -0.000000422 -0.000001994 -0.000001098 10 6 0.000000855 -0.000000843 0.000000403 11 6 0.000000566 -0.000000255 0.000000516 12 6 0.000000576 0.000000314 0.000000341 13 6 0.000000030 0.000000304 0.000000223 14 6 -0.000000168 0.000000587 0.000000044 15 6 -0.000000599 0.000000804 -0.000000057 16 6 -0.000000112 0.000000359 0.000000191 17 6 0.000000050 0.000000190 -0.000000004 18 6 -0.000000059 -0.000000047 -0.000000280 19 6 -0.000000278 -0.000001726 -0.000000833 20 6 -0.000000231 -0.000000473 -0.000000418 21 6 -0.000000091 -0.000000678 -0.000000417 22 6 -0.000000278 -0.000001014 -0.000000458 23 6 -0.000000298 -0.000001282 -0.000000761 24 6 -0.000000423 -0.000001075 -0.000000865 25 6 -0.000000487 -0.000000641 -0.000000547 26 6 0.000000019 0.000000510 0.000000246 27 6 -0.000000142 0.000000351 0.000000049 28 6 -0.000000235 0.000000634 0.000000039 29 6 -0.000000050 0.000000907 0.000000378 30 6 0.000000120 0.000001074 0.000000552 31 6 0.000000103 0.000000938 0.000000357 32 1 0.000000965 -0.000001036 0.000000200 33 1 0.000000858 0.000000242 0.000000638 34 1 -0.000000157 -0.000000138 -0.000000151 35 1 -0.000000031 0.000000888 0.000000355 36 1 -0.000000041 0.000000198 0.000000039 37 1 0.000000088 -0.000000564 -0.000000145 38 1 -0.000000039 -0.000001221 -0.000000483 39 1 -0.000000550 -0.000001256 -0.000000902 40 1 -0.000000451 -0.000000578 -0.000000510 41 1 -0.000000273 0.000000086 -0.000000117 42 1 -0.000000087 0.000001071 0.000000390 43 1 0.000000235 0.000001356 0.000000706 44 1 0.000000575 0.000000405 0.000000623 45 1 0.000000477 0.000000036 0.000000295 46 1 -0.000000682 0.000000522 -0.000000248 47 1 -0.000000699 0.000000971 -0.000000077 48 1 -0.000000597 0.000000959 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001994 RMS 0.000000587 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 0.000000052 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 112 DE= -4.87D-11 DEPred=-1.30D-11 R= 3.74D+00 Trust test= 3.74D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00194 0.00252 0.00309 0.00398 0.00530 Eigenvalues --- 0.00803 0.00944 0.01214 0.01447 0.01630 Eigenvalues --- 0.01799 0.01925 0.02045 0.02067 0.02069 Eigenvalues --- 0.02129 0.02141 0.02163 0.02175 0.02187 Eigenvalues --- 0.02195 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02254 0.02258 0.02272 0.02298 0.02403 Eigenvalues --- 0.02487 0.02489 0.03082 0.04627 0.04642 Eigenvalues --- 0.04856 0.05112 0.05473 0.05547 0.05581 Eigenvalues --- 0.05780 0.06028 0.06503 0.06682 0.07183 Eigenvalues --- 0.07397 0.08491 0.08581 0.09871 0.12625 Eigenvalues --- 0.15097 0.15521 0.15814 0.15909 0.15953 Eigenvalues --- 0.15995 0.16000 0.16002 0.16004 0.16017 Eigenvalues --- 0.16018 0.16117 0.16202 0.16939 0.18500 Eigenvalues --- 0.18983 0.19241 0.20840 0.21995 0.22065 Eigenvalues --- 0.22319 0.22925 0.22995 0.23374 0.23786 Eigenvalues --- 0.23981 0.24527 0.24796 0.24835 0.24978 Eigenvalues --- 0.25072 0.25140 0.25815 0.26264 0.26580 Eigenvalues --- 0.27396 0.29192 0.29476 0.29581 0.31102 Eigenvalues --- 0.32497 0.33506 0.34386 0.34466 0.34520 Eigenvalues --- 0.34571 0.34694 0.34803 0.35299 0.35359 Eigenvalues --- 0.35416 0.35439 0.35479 0.35492 0.35606 Eigenvalues --- 0.35698 0.35965 0.36104 0.36339 0.37173 Eigenvalues --- 0.39668 0.40472 0.41131 0.41931 0.42341 Eigenvalues --- 0.42867 0.44298 0.45357 0.45626 0.46522 Eigenvalues --- 0.46739 0.46828 0.47498 0.47559 0.47781 Eigenvalues --- 0.47991 0.48465 0.49121 0.50920 0.51408 Eigenvalues --- 0.52329 0.53764 0.54129 0.56112 0.59236 Eigenvalues --- 0.64010 0.67439 1.26240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-4.83318882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93912386D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 -0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 -0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 -0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 -0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 -0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09353 A50 2.07438 0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 -0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 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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=-1.895291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965431 7.979007 6.698545 2 9 0 -1.994851 10.816567 2.790163 3 9 0 2.389840 9.347497 -0.042776 4 8 0 1.083858 8.428608 4.478995 5 7 0 1.111229 11.213430 5.091371 6 7 0 2.123742 10.940270 5.942251 7 7 0 2.684242 12.647481 4.567197 8 7 0 -0.489079 7.380172 6.492155 9 7 0 3.766024 4.200593 11.973168 10 6 0 3.039615 11.825004 5.587936 11 6 0 1.462997 12.228891 4.281311 12 6 0 -0.109877 10.438928 5.113591 13 6 0 -0.053389 9.196323 4.181821 14 6 0 -1.352376 8.344000 4.379158 15 6 0 -1.368988 7.118761 3.455547 16 6 0 -1.474971 7.895327 5.809774 17 6 0 -2.183593 7.277619 8.053903 18 6 0 -0.863880 7.030632 7.772015 19 6 0 2.981162 4.682678 11.262834 20 6 0 0.123823 6.434243 8.682002 21 6 0 -0.110454 6.363646 10.063704 22 6 0 0.820108 5.787932 10.913039 23 6 0 2.016453 5.274533 10.390346 24 6 0 2.266100 5.346474 9.012752 25 6 0 1.325746 5.921590 8.172216 26 6 0 0.070941 9.646302 2.730032 27 6 0 1.187485 9.285893 1.973620 28 6 0 1.301703 9.710958 0.658681 29 6 0 0.337319 10.494427 0.043740 30 6 0 -0.781232 10.861124 0.785598 31 6 0 -0.893298 10.436213 2.099748 32 1 0 3.996173 11.881727 6.090274 33 1 0 0.807183 12.628753 3.520586 34 1 0 0.900366 7.982365 5.329518 35 1 0 -2.211016 8.978560 4.143425 36 1 0 -2.733792 7.069892 8.960444 37 1 0 -1.020569 6.777167 10.485565 38 1 0 0.630961 5.740769 11.980023 39 1 0 3.191180 4.949527 8.608519 40 1 0 1.514346 5.970495 7.105676 41 1 0 1.960576 8.673575 2.420550 42 1 0 0.460198 10.807763 -0.986859 43 1 0 -1.568152 11.472152 0.357353 44 1 0 -0.941378 11.088195 4.835025 45 1 0 -0.252760 10.114987 6.145850 46 1 0 -0.488815 6.497085 3.635190 47 1 0 -2.263948 6.518211 3.637251 48 1 0 -1.370881 7.426662 2.407123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926381 0.000000 3 F 8.717632 5.423027 0.000000 4 O 4.639536 4.246522 4.795452 0.000000 5 N 5.446436 3.885975 5.610349 2.851489 0.000000 6 N 5.936392 5.187849 6.199055 3.087220 1.350480 7 N 7.632569 5.329542 5.677008 4.513080 2.192174 8 N 2.556075 5.270760 7.407015 2.761551 4.383726 9 N 9.349361 12.699858 13.144102 9.012922 10.177768 10 C 7.217044 5.847250 6.185885 4.073112 2.083091 11 C 6.596629 4.021803 5.278181 3.824261 1.345771 12 C 4.088702 3.015635 5.833346 2.422623 1.446184 13 C 4.036800 2.886378 4.882565 1.403933 2.500467 14 C 2.848636 3.008533 5.879174 2.439746 3.848406 15 C 3.715601 3.808965 5.597706 2.963038 5.059023 16 C 1.737351 4.233435 7.162255 2.933082 4.267827 17 C 1.714705 6.345608 9.526641 4.978050 5.926471 18 C 2.543280 6.358558 8.776418 4.073328 5.346280 19 C 8.189046 11.583240 12.244469 7.978235 9.177926 20 C 3.982950 7.642468 9.473312 4.750203 6.058732 21 C 4.699423 8.734063 10.830317 6.072843 7.052447 22 C 6.073967 9.959533 11.626025 6.959861 7.963203 23 C 6.764816 10.225825 11.206181 6.764761 8.010560 24 C 6.297198 9.316558 9.900813 5.608226 7.150673 25 C 4.981855 7.997104 8.964108 4.470295 6.127088 26 C 5.267687 2.375001 3.626988 2.359587 3.018942 27 C 6.424919 3.624495 2.348469 2.650015 3.666277 28 C 7.595265 4.078340 1.344689 4.035676 4.684277 29 C 7.843592 3.617407 2.352822 4.949385 5.156984 30 C 6.931109 2.343744 3.610120 4.799674 4.716483 31 C 5.610751 1.354533 4.068748 3.687877 3.684020 32 H 8.004071 6.922259 6.827659 4.796022 3.125272 33 H 6.778804 3.415982 5.095978 4.316980 2.136106 34 H 4.101052 4.781559 5.739657 0.977851 3.246684 35 H 2.845503 2.292666 6.231234 3.357268 4.114677 36 H 2.448741 7.256444 10.606463 6.041850 6.850024 37 H 4.423622 8.745582 11.361490 6.575314 7.302214 38 H 6.770358 10.821837 12.674772 7.980916 8.811028 39 H 7.122472 9.755529 9.738028 5.796359 7.478837 40 H 4.926285 7.377163 7.954307 3.623133 5.631012 41 H 6.561190 4.513805 2.589674 2.250742 3.782267 42 H 8.877063 4.504802 2.597535 5.993738 6.126442 43 H 7.373274 2.555470 4.509985 5.769250 5.445819 44 H 4.151692 2.316258 6.157921 3.361806 2.072341 45 H 3.496637 3.845482 6.772848 2.721916 2.044253 46 H 4.208784 4.651896 5.471648 2.629846 5.188884 47 H 3.463745 4.389286 6.573066 3.945371 5.962497 48 H 4.611288 3.468071 4.882072 3.364861 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450116 6.443599 0.000000 9 N 9.191969 11.285769 7.632636 0.000000 10 C 1.321785 1.358185 5.746810 9.971484 0.000000 11 C 2.203600 1.322266 5.675254 11.354390 2.087132 12 C 2.434559 3.603242 3.376422 10.049539 3.473545 13 C 3.298540 4.421948 2.970838 10.012508 4.295788 14 C 4.611646 5.903355 2.477701 10.051608 5.733073 15 C 5.743413 6.944867 3.172312 10.365033 6.792023 16 C 4.715927 6.436305 1.304995 8.894184 5.989412 17 C 6.035497 8.042907 2.306719 7.760584 7.351299 18 C 5.249685 7.376247 1.378657 6.862566 6.556941 19 C 8.258404 10.409505 6.486788 1.163181 9.122538 20 C 5.640053 7.879828 2.462897 5.393199 6.865522 21 C 6.551602 8.803890 3.732645 4.832384 7.731873 22 C 7.277004 9.528804 4.877850 3.510262 8.350399 23 C 7.204002 9.418883 5.089921 2.592233 8.186493 24 C 6.382695 8.558183 4.252099 3.510965 7.368788 25 C 5.549477 7.751083 2.871177 4.833634 6.668295 26 C 4.025755 4.383103 4.427475 11.346583 4.661264 27 C 4.400406 4.501910 5.182644 11.510869 4.789651 28 C 5.486627 5.080461 6.532143 12.823987 5.638004 29 C 6.179201 5.532211 7.208577 13.916883 6.309592 30 C 5.919139 5.431489 6.690828 13.791372 6.212116 31 C 4.911358 4.876146 5.366192 12.572854 5.437279 32 H 2.101011 2.151117 6.367337 9.677874 1.081925 33 H 3.232455 2.149209 6.169127 12.297755 3.147015 34 H 3.259033 5.052391 1.909167 8.164060 4.405569 35 H 5.086670 6.132220 3.322114 10.948007 6.144753 36 H 6.905429 8.931137 3.350740 7.717317 8.204701 37 H 6.918079 9.122132 4.073502 5.635882 8.121116 38 H 8.106658 10.337728 5.835994 3.492965 9.147584 39 H 6.643599 8.709062 4.891967 3.494597 7.511263 40 H 5.140388 7.238416 2.525334 5.647573 6.237407 41 H 4.191290 4.574245 4.924598 10.701389 4.596539 42 H 7.127237 6.259271 8.281616 14.917959 7.135553 43 H 6.715956 6.098118 7.452818 14.705651 6.979615 44 H 3.262330 3.955784 4.086574 10.979608 4.118018 45 H 2.523947 4.187082 2.766765 9.224333 3.751688 46 H 5.647113 6.983144 2.990333 9.638434 6.682047 47 H 6.642248 7.932045 3.470391 10.546062 7.752097 48 H 6.087279 6.954631 4.179380 11.327159 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392019 1.554173 0.000000 14 C 4.798779 2.543997 1.566131 0.000000 15 C 5.900462 3.918926 2.564086 1.534452 0.000000 16 C 5.454139 2.969522 2.522641 1.504327 2.481264 17 C 7.214234 4.789531 4.817906 3.915590 4.672654 18 C 6.679915 4.387735 4.270434 3.670837 4.346815 19 C 10.391912 8.972298 8.928731 8.920192 9.263478 20 C 7.398474 5.368955 5.283192 4.933640 5.478401 21 C 8.385280 6.411828 6.528695 6.146400 6.769183 22 C 9.267097 7.492012 7.595356 7.344711 7.885267 23 C 9.273065 7.683515 7.629578 7.543541 7.934344 24 C 8.390422 6.839723 6.598429 6.599146 6.872946 25 C 7.412155 5.641148 5.343140 5.237146 5.562533 26 C 3.318742 2.518393 1.525001 2.537999 2.998038 27 C 3.750010 3.587765 2.534549 3.622798 3.664440 28 C 4.414686 4.729559 3.809677 4.770185 4.655592 29 C 4.715138 5.089839 4.354474 5.125940 5.093823 30 C 4.373483 4.400056 3.851707 4.424454 4.634584 31 C 3.677640 3.114001 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859021 3.599915 4.874418 5.924522 34 H 4.410020 2.664942 1.923682 2.471600 3.067172 35 H 4.907346 2.736546 2.168929 1.093389 2.154307 36 H 8.131581 5.747487 5.877203 4.951752 5.671769 37 H 8.624510 6.564751 6.820920 6.312945 7.046931 38 H 10.102385 8.352810 8.556936 8.275481 8.863709 39 H 8.642945 7.296919 6.939608 7.074874 7.214834 40 H 6.866382 5.154939 4.627385 4.613624 4.791197 41 H 4.043549 3.828279 2.726058 3.862695 3.817677 42 H 5.547867 6.138120 5.438361 6.176544 6.057197 43 H 5.015771 5.080937 4.701113 5.099688 5.347008 44 H 2.718237 1.091119 2.189607 2.812000 4.224004 45 H 3.299837 1.091289 2.177407 2.732536 4.178644 46 H 6.089388 4.226984 2.788241 2.170327 1.092454 47 H 6.849584 4.710798 3.515027 2.171380 1.092991 48 H 5.882588 4.241326 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740420 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028621 2.502870 3.717749 1.403200 22 C 5.979283 4.406364 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944540 3.764650 2.452510 2.425280 25 C 4.161825 3.764077 2.486885 3.718497 1.402609 26 C 3.865303 6.247974 5.756493 10.291533 6.763584 27 C 4.872209 7.236516 6.551006 10.521234 7.366524 28 C 6.127006 8.529815 7.904013 11.855474 8.746311 29 C 6.579275 8.992528 8.553771 12.908695 9.547264 30 C 5.875336 8.224134 7.968031 12.731900 9.097780 31 C 4.534174 6.862473 6.616151 11.492465 7.770223 32 H 6.775210 7.952556 7.069758 8.922552 7.168489 33 H 5.731835 7.624326 7.225376 11.305251 8.091919 34 H 2.424963 4.174894 3.159770 7.100837 3.773440 35 H 2.119404 4.264480 4.333112 9.803025 5.702956 36 H 3.491804 1.080595 2.215959 6.607608 2.940670 37 H 4.829057 2.741543 2.729862 4.583108 2.163347 38 H 6.866516 5.069323 4.648185 2.675324 3.408084 39 H 6.187381 5.883519 4.634031 2.675949 3.408586 40 H 3.784225 4.035153 2.687724 4.592601 2.152538 41 H 4.888301 7.131444 6.270167 9.754734 6.898844 42 H 7.643389 10.059172 9.630046 13.925765 10.617331 43 H 6.521599 8.786909 8.671812 13.628013 9.876391 44 H 3.380719 5.140502 5.009564 9.886035 6.131326 45 H 2.556098 3.926759 3.539933 8.133373 4.485729 46 H 2.767020 4.796513 4.187920 8.574017 5.084249 47 H 2.690500 4.482184 4.395344 9.435564 5.581936 48 H 3.436352 5.706912 5.403328 10.241745 6.526342 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402864 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036882 9.077989 9.032043 7.923372 6.713076 27 C 8.699059 9.606452 9.360527 8.138293 7.054095 28 C 10.082318 10.989720 10.719051 9.474666 8.415053 29 C 10.847282 11.854360 11.709784 10.519734 9.378697 30 C 10.332497 11.439696 11.458107 10.362609 9.132387 31 C 8.979044 10.110211 10.190368 9.147506 7.885484 32 H 7.943660 8.395284 8.128033 7.365023 6.854845 33 H 9.105274 10.072009 10.136099 9.237095 8.178791 34 H 5.104363 5.999807 5.847220 4.730683 3.536761 35 H 6.804398 8.074373 8.403293 7.546321 6.171297 36 H 2.932211 4.252794 5.275675 5.288839 4.291823 37 H 1.085023 2.132935 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248802 9.041569 8.664540 7.390540 6.407659 42 H 11.924377 12.920365 12.746740 11.535996 10.416935 43 H 11.065033 12.224429 12.325617 11.275698 10.012766 44 H 7.095835 8.254567 8.567906 7.791577 6.555190 45 H 5.426084 6.526909 6.826058 6.107577 4.917563 46 H 6.441021 7.428545 7.307745 6.150743 4.920207 47 H 6.779434 7.936108 8.091530 7.126733 5.814445 48 H 7.832107 8.935126 8.935185 7.822349 6.540133 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619067 6.440078 7.202248 7.211436 33 H 3.172072 3.703031 4.116865 4.106650 3.623221 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302222 8.312808 9.601027 10.033284 9.220306 37 H 8.340961 9.144529 10.515120 11.166629 10.527362 38 H 10.056299 10.630415 12.016035 12.851395 12.390621 39 H 8.145686 8.175619 9.457340 10.594615 10.579468 40 H 5.894170 6.118554 7.456543 8.468902 8.314525 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744966 3.995996 4.936603 4.994401 4.058949 45 H 3.462984 4.491014 5.717396 6.142306 5.437675 46 H 3.324185 3.653525 4.732287 5.436888 5.220203 47 H 4.007456 4.726533 5.637320 5.957365 5.402894 48 H 2.666444 3.192162 3.926546 4.232577 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474622 0.000000 33 H 3.117314 4.163052 0.000000 34 H 4.435089 5.036645 4.986967 0.000000 35 H 2.835093 7.123749 4.777172 3.475618 0.000000 36 H 7.860578 8.756943 8.545847 5.217598 5.207685 37 H 9.150232 8.398977 9.278614 5.632700 6.818067 38 H 11.044926 9.150145 10.910429 7.023286 8.942728 39 H 9.441969 7.419229 9.515304 5.019739 8.084175 40 H 7.127321 6.491006 7.595087 2.753058 5.630427 41 H 3.369629 5.282307 4.264250 3.172367 4.523659 42 H 3.390745 7.983879 4.873752 6.933488 6.066399 43 H 2.136478 7.999740 4.121405 6.557028 4.578823 44 H 2.812318 5.156040 2.675544 3.644547 2.557509 45 H 4.109065 4.601944 3.786095 2.558158 3.022572 46 H 4.247107 7.425424 6.268181 2.647004 3.063004 47 H 4.426436 8.600798 6.839896 3.875616 2.512435 48 H 3.062673 7.887868 5.748522 3.742694 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312318 0.000000 38 H 4.712323 2.456639 0.000000 39 H 6.302784 4.960080 4.306718 0.000000 40 H 4.763981 4.301182 4.959072 2.472384 0.000000 41 H 8.208477 8.805002 10.087257 7.326246 5.427354 42 H 11.096040 12.249690 13.922774 11.569291 9.486808 43 H 9.734053 11.176914 13.144250 11.544593 9.236335 44 H 6.031466 7.107731 9.061910 8.306656 6.113697 45 H 4.832190 5.528445 7.345224 6.678880 4.606598 46 H 5.807440 6.876689 8.453529 6.377406 4.041563 47 H 5.372289 6.965089 8.864918 7.545376 5.158050 48 H 6.703046 8.112077 9.924214 8.087392 5.702750 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481230 5.994781 4.537600 0.000000 45 H 4.566660 7.201652 6.089241 1.771889 0.000000 46 H 3.494563 6.391081 6.054789 4.766834 4.410028 47 H 4.896177 6.870489 5.981922 4.905976 4.824390 48 H 3.557186 5.128724 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655455 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845508564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000028 -0.000008 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2807. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2274 261. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2359 1316. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000065 0.000000576 0.000000267 2 9 0.000000337 0.000001017 0.000000628 3 9 -0.000000331 0.000000434 -0.000000119 4 8 -0.000000086 -0.000000065 -0.000000288 5 7 0.000000446 -0.000000036 0.000000239 6 7 0.000000923 -0.000000646 0.000000446 7 7 0.000000820 -0.000000552 0.000000424 8 7 -0.000000367 0.000000167 -0.000000363 9 7 -0.000000525 -0.000001945 -0.000001183 10 6 0.000000760 -0.000000659 0.000000181 11 6 0.000001052 0.000000069 0.000000625 12 6 0.000000437 -0.000000088 0.000000332 13 6 0.000000090 0.000000535 0.000000076 14 6 -0.000000171 0.000000492 0.000000240 15 6 -0.000000533 0.000000793 -0.000000030 16 6 0.000000014 0.000000426 -0.000000055 17 6 -0.000000161 0.000000289 -0.000000005 18 6 -0.000000189 -0.000000215 0.000000185 19 6 -0.000000223 -0.000001747 -0.000000809 20 6 -0.000000163 -0.000000507 -0.000000259 21 6 -0.000000064 -0.000000663 -0.000000384 22 6 0.000000006 -0.000001093 -0.000000596 23 6 -0.000000491 -0.000001201 -0.000000732 24 6 -0.000000510 -0.000001091 -0.000000756 25 6 -0.000000320 -0.000000771 -0.000000503 26 6 0.000000031 0.000000531 0.000000209 27 6 -0.000000148 0.000000384 0.000000017 28 6 -0.000000257 0.000000535 0.000000242 29 6 -0.000000004 0.000000954 0.000000260 30 6 0.000000115 0.000001085 0.000000501 31 6 0.000000079 0.000000900 0.000000545 32 1 0.000000879 -0.000001033 0.000000179 33 1 0.000000841 0.000000208 0.000000676 34 1 -0.000000193 -0.000000180 0.000000064 35 1 -0.000000009 0.000000915 0.000000325 36 1 0.000000046 0.000000146 0.000000109 37 1 0.000000069 -0.000000471 -0.000000153 38 1 -0.000000010 -0.000001180 -0.000000510 39 1 -0.000000597 -0.000001299 -0.000000889 40 1 -0.000000504 -0.000000602 -0.000000610 41 1 -0.000000297 0.000000138 -0.000000161 42 1 -0.000000084 0.000001071 0.000000377 43 1 0.000000199 0.000001368 0.000000700 44 1 0.000000597 0.000000472 0.000000499 45 1 0.000000462 0.000000072 0.000000416 46 1 -0.000000723 0.000000540 -0.000000277 47 1 -0.000000710 0.000000963 -0.000000082 48 1 -0.000000595 0.000000965 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 RMS 0.000000590 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 0.000000060 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= 5.09D-11 DEPred=-1.90D-11 R=-2.69D+00 Trust test=-2.69D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00201 0.00261 0.00303 0.00398 0.00487 Eigenvalues --- 0.00810 0.00951 0.01236 0.01440 0.01631 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02253 0.02260 0.02273 0.02298 0.02406 Eigenvalues --- 0.02487 0.02489 0.03088 0.04638 0.04647 Eigenvalues --- 0.04902 0.05110 0.05467 0.05543 0.05584 Eigenvalues --- 0.05729 0.06044 0.06550 0.06681 0.07183 Eigenvalues --- 0.07391 0.08493 0.08588 0.09902 0.12623 Eigenvalues --- 0.15065 0.15543 0.15823 0.15902 0.15954 Eigenvalues --- 0.15996 0.16000 0.16002 0.16005 0.16016 Eigenvalues --- 0.16018 0.16115 0.16202 0.16919 0.18519 Eigenvalues --- 0.19029 0.19244 0.20849 0.22011 0.22127 Eigenvalues --- 0.22454 0.22955 0.23016 0.23362 0.23801 Eigenvalues --- 0.23977 0.24532 0.24791 0.24839 0.24977 Eigenvalues --- 0.25073 0.25141 0.25813 0.26273 0.26541 Eigenvalues --- 0.27397 0.29187 0.29467 0.29568 0.31086 Eigenvalues --- 0.32516 0.33494 0.34404 0.34467 0.34523 Eigenvalues --- 0.34577 0.34697 0.34803 0.35301 0.35363 Eigenvalues --- 0.35416 0.35440 0.35477 0.35492 0.35610 Eigenvalues --- 0.35694 0.35964 0.36108 0.36345 0.37171 Eigenvalues --- 0.39664 0.40484 0.41149 0.41923 0.42352 Eigenvalues --- 0.42899 0.44286 0.45365 0.45835 0.46543 Eigenvalues --- 0.46744 0.46830 0.47481 0.47512 0.47787 Eigenvalues --- 0.47986 0.48436 0.49136 0.50947 0.51528 Eigenvalues --- 0.52456 0.53797 0.54135 0.56088 0.59210 Eigenvalues --- 0.64035 0.67451 1.26295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-5.96370376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00617687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 -0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 -0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -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 0.000222 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.302249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979008 6.698543 2 9 0 -1.994852 10.816556 2.790161 3 9 0 2.389855 9.347517 -0.042769 4 8 0 1.083863 8.428607 4.478996 5 7 0 1.111218 11.213436 5.091373 6 7 0 2.123743 10.940273 5.942238 7 7 0 2.684208 12.647514 4.567207 8 7 0 -0.489077 7.380163 6.492151 9 7 0 3.766014 4.200574 11.973167 10 6 0 3.039601 11.825024 5.587929 11 6 0 1.462965 12.228915 4.281327 12 6 0 -0.109882 10.438922 5.113594 13 6 0 -0.053385 9.196319 4.181821 14 6 0 -1.352370 8.343990 4.379153 15 6 0 -1.368973 7.118752 3.455543 16 6 0 -1.474968 7.895319 5.809769 17 6 0 -2.183588 7.277624 8.053903 18 6 0 -0.863877 7.030631 7.772014 19 6 0 2.981154 4.682663 11.262833 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110426 6.363703 10.063710 22 6 0 0.820134 5.787985 10.913046 23 6 0 2.016448 5.274523 10.390345 24 6 0 2.266068 5.346406 9.012743 25 6 0 1.325718 5.921526 8.172207 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187495 9.285901 1.973624 28 6 0 1.301714 9.710970 0.658686 29 6 0 0.337328 10.494434 0.043744 30 6 0 -0.781228 10.861124 0.785600 31 6 0 -0.893295 10.436209 2.099749 32 1 0 3.996164 11.881749 6.090256 33 1 0 0.807138 12.628782 3.520616 34 1 0 0.900370 7.982362 5.329519 35 1 0 -2.211012 8.978547 4.143417 36 1 0 -2.733785 7.069899 8.960446 37 1 0 -1.020515 6.777276 10.485575 38 1 0 0.631010 5.740868 11.980036 39 1 0 3.191125 4.949410 8.608505 40 1 0 1.514296 5.970388 7.105661 41 1 0 1.960588 8.673587 2.420554 42 1 0 0.460208 10.807774 -0.986854 43 1 0 -1.568150 11.472148 0.357354 44 1 0 -0.941388 11.088182 4.835028 45 1 0 -0.252762 10.114979 6.145852 46 1 0 -0.488799 6.497079 3.635189 47 1 0 -2.263932 6.518199 3.637242 48 1 0 -1.370862 7.426653 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926371 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795453 0.000000 5 N 5.446425 3.885969 5.610345 2.851496 0.000000 6 N 5.936390 5.187843 6.199032 3.087215 1.350480 7 N 7.632556 5.329531 5.677015 4.513099 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383732 9 N 9.349359 12.699857 13.144107 9.012923 10.177782 10 C 7.217039 5.847241 6.185868 4.073118 2.083091 11 C 6.596612 4.021794 5.278198 3.824282 1.345771 12 C 4.088688 3.015636 5.833345 2.422624 1.446184 13 C 4.036796 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848407 15 C 3.715609 3.808965 5.597711 2.963036 5.059024 16 C 1.737351 4.233431 7.162258 2.933081 4.267827 17 C 1.714705 6.345600 9.526644 4.978048 5.926461 18 C 2.543279 6.358552 8.776420 4.073327 5.346278 19 C 8.189045 11.583239 12.244473 7.978236 9.177939 20 C 3.982949 7.642464 9.473314 4.750202 6.058735 21 C 4.699424 8.734041 10.830303 6.072823 7.052408 22 C 6.073968 9.959514 11.626013 6.959844 7.963173 23 C 6.764814 10.225822 11.206185 6.764762 8.010570 24 C 6.297194 9.316572 9.900834 5.608247 7.150724 25 C 4.981851 7.997119 8.964130 4.470319 6.127141 26 C 5.267683 2.375001 3.626988 2.359587 3.018939 27 C 6.424918 3.624495 2.348469 2.650016 3.666274 28 C 7.595265 4.078340 1.344689 4.035677 4.684272 29 C 7.843590 3.617407 2.352822 4.949386 5.156979 30 C 6.931104 2.343744 3.610120 4.799675 4.716477 31 C 5.610745 1.354533 4.068748 3.687877 3.684015 32 H 8.004070 6.922249 6.827632 4.796024 3.125272 33 H 6.778780 3.415973 5.096018 4.317006 2.136106 34 H 4.101051 4.781559 5.739659 0.977851 3.246692 35 H 2.845503 2.292663 6.231233 3.357268 4.114676 36 H 2.448743 7.256437 10.606465 6.041847 6.850012 37 H 4.423625 8.745542 11.361461 6.575279 7.302138 38 H 6.770361 10.821809 12.674750 7.980890 8.810974 39 H 7.122468 9.755556 9.738065 5.796396 7.478920 40 H 4.926278 7.377195 7.954348 3.623186 5.631108 41 H 6.561192 4.513805 2.589674 2.250743 3.782266 42 H 8.877061 4.504802 2.597535 5.993739 6.126437 43 H 7.373268 2.555470 4.509985 5.769251 5.445813 44 H 4.151672 2.316257 6.157921 3.361806 2.072339 45 H 3.496625 3.845484 6.772847 2.721916 2.044254 46 H 4.208792 4.651897 5.471656 2.629843 5.188887 47 H 3.463758 4.389285 6.573071 3.945369 5.962498 48 H 4.611296 3.468073 4.882076 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450126 6.443612 0.000000 9 N 9.191991 11.285802 7.632635 0.000000 10 C 1.321785 1.358185 5.746823 9.971518 0.000000 11 C 2.203600 1.322266 5.675263 11.354413 2.087132 12 C 2.434560 3.603242 3.376421 10.049542 3.473545 13 C 3.298534 4.421954 2.970838 10.012509 4.295787 14 C 4.611646 5.903359 2.477700 10.051606 5.733074 15 C 5.743409 6.944875 3.172308 10.365026 6.792024 16 C 4.715932 6.436308 1.304995 8.894183 5.989418 17 C 6.035498 8.042898 2.306719 7.760582 7.351298 18 C 5.249691 7.376250 1.378657 6.862565 6.556948 19 C 8.258424 10.409535 6.486787 1.163181 9.122569 20 C 5.640063 7.879839 2.462897 5.393198 6.865536 21 C 6.551567 8.803851 3.732640 4.832384 7.731837 22 C 7.276977 9.528776 4.877845 3.510262 8.350374 23 C 7.204019 9.418908 5.089920 2.592233 8.186520 24 C 6.382759 8.558260 4.252103 3.510965 7.368867 25 C 5.549543 7.751157 2.871182 4.833634 6.668371 26 C 4.025741 4.383106 4.427476 11.346585 4.661255 27 C 4.400387 4.501918 5.182646 11.510872 4.789638 28 C 5.486606 5.080464 6.532144 12.823990 5.637988 29 C 6.179182 5.532208 7.208577 13.916885 6.309575 30 C 5.919125 5.431481 6.690827 13.791373 6.212101 31 C 4.911346 4.876141 5.366191 12.572855 5.437267 32 H 2.101011 2.151116 6.367353 9.677916 1.081925 33 H 3.232455 2.149209 6.169133 12.297774 3.147015 34 H 3.259034 5.052410 1.909168 8.164061 4.405580 35 H 5.086672 6.132218 3.322114 10.948006 6.144753 36 H 6.905429 8.931124 3.350740 7.717312 8.204698 37 H 6.918007 9.122047 4.073492 5.635883 8.121037 38 H 8.106606 10.337669 5.835988 3.492965 9.147529 39 H 6.643698 8.709182 4.891973 3.494596 7.511385 40 H 5.140500 7.238539 2.525344 5.647574 6.237534 41 H 4.191270 4.574259 4.924602 10.701393 4.596529 42 H 7.127217 6.259267 8.281617 14.917962 7.135533 43 H 6.715943 6.098106 7.452817 14.705652 6.979599 44 H 3.262333 3.955779 4.086570 10.979608 4.118017 45 H 2.523954 4.187081 2.766765 9.224334 3.751691 46 H 5.647108 6.983157 2.990329 9.638425 6.682050 47 H 6.642247 7.932051 3.470388 10.546055 7.752099 48 H 6.087270 6.954636 4.179377 11.327151 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900471 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969518 2.522640 1.504326 2.481264 17 C 7.214220 4.789518 4.817902 3.915590 4.672660 18 C 6.679914 4.387727 4.270432 3.670836 4.346816 19 C 10.391931 8.972299 8.928731 8.920190 9.263472 20 C 7.398479 5.368950 5.283191 4.933639 5.478400 21 C 8.385238 6.411791 6.528674 6.146393 6.769188 22 C 9.267066 7.491982 7.595339 7.344705 7.885270 23 C 9.273080 7.683514 7.629578 7.543539 7.934339 24 C 8.390483 6.839753 6.598447 6.599149 6.872933 25 C 7.412216 5.641181 5.343162 5.237151 5.562520 26 C 3.318752 2.518393 1.525001 2.537999 2.998040 27 C 3.750027 3.587764 2.534549 3.622800 3.664444 28 C 4.414700 4.729558 3.809677 4.770186 4.655596 29 C 4.715145 5.089838 4.354474 5.125940 5.093826 30 C 4.373484 4.400056 3.851707 4.424454 4.634586 31 C 3.677640 3.114001 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220393 6.637049 7.642810 33 H 1.081057 2.859019 3.599929 4.874423 5.924536 34 H 4.410038 2.664943 1.923682 2.471601 3.067169 35 H 4.907343 2.736546 2.168930 1.093389 2.154307 36 H 8.131563 5.747474 5.877199 4.951753 5.671777 37 H 8.624427 6.564685 6.820882 6.312932 7.046941 38 H 10.102327 8.352763 8.556909 8.275473 8.863716 39 H 8.643043 7.296971 6.939641 7.074881 7.214815 40 H 6.866488 5.155005 4.627429 4.613633 4.791173 41 H 4.043570 3.828278 2.726059 3.862698 3.817681 42 H 5.547873 6.138120 5.438361 6.176545 6.057201 43 H 5.015767 5.080937 4.701112 5.099686 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089402 4.226983 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882598 4.241325 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433070 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740419 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206887 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486884 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291534 6.763583 27 C 4.872210 7.236516 6.551007 10.521236 7.366524 28 C 6.127006 8.529815 7.904014 11.855476 8.746312 29 C 6.579275 8.992527 8.553770 12.908697 9.547264 30 C 5.875334 8.224130 7.968029 12.731901 9.097778 31 C 4.534172 6.862468 6.616148 11.492465 7.770220 32 H 6.775218 7.952560 7.069770 8.922591 7.168508 33 H 5.731832 7.624305 7.225370 11.305268 8.091920 34 H 2.424963 4.174892 3.159769 7.100837 3.773439 35 H 2.119404 4.264480 4.333112 9.803024 5.702956 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829049 2.741554 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408586 40 H 3.784229 4.035143 2.687722 4.592601 2.152537 41 H 4.888304 7.131446 6.270169 9.754738 6.898847 42 H 7.643388 10.059171 9.630045 13.925767 10.617331 43 H 6.521596 8.786903 8.671808 13.628013 9.876388 44 H 3.380710 5.140484 5.009552 9.886035 6.131318 45 H 2.556096 3.926745 3.539924 8.133373 4.485722 46 H 2.767020 4.796519 4.187920 8.574009 5.084247 47 H 2.690502 4.482195 4.395347 9.435558 5.581937 48 H 3.436352 5.706917 5.403329 10.241738 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790547 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077972 9.032043 7.923390 6.713096 27 C 8.699042 9.606437 9.360529 8.138313 7.054116 28 C 10.082302 10.989706 10.719053 9.474686 8.415074 29 C 10.847264 11.854345 11.709785 10.519752 9.378716 30 C 10.332478 11.439679 11.458107 10.362626 9.132404 31 C 8.979023 10.110194 10.190367 9.147522 7.885501 32 H 7.943629 8.395262 8.128067 7.365112 6.854930 33 H 9.105230 10.071976 10.136111 9.237150 8.178845 34 H 5.104344 5.999792 5.847220 4.730701 3.536784 35 H 6.804391 8.074367 8.403292 7.546326 6.171303 36 H 2.932221 4.252799 5.275671 5.288828 4.291812 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248787 9.041556 8.664543 7.390562 6.407683 42 H 11.924360 12.920350 12.746741 11.536014 10.416954 43 H 11.065013 12.224412 12.325616 11.275713 10.012782 44 H 7.095796 8.254535 8.567904 7.791603 6.555217 45 H 5.426042 6.526876 6.826056 6.107606 4.917597 46 H 6.441028 7.428548 7.307738 6.150726 4.920190 47 H 6.779450 7.936120 8.091525 7.126711 5.814423 48 H 7.832110 8.935127 8.935179 7.822337 6.540122 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629889 5.619049 6.440054 7.202224 7.211416 33 H 3.172095 3.703067 4.116901 4.106677 3.623235 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059572 4.106497 36 H 7.302219 8.312808 9.601028 10.033282 9.220302 37 H 8.340925 9.144497 10.515088 11.166595 10.527326 38 H 10.056273 10.630391 12.016011 12.851370 12.390594 39 H 8.145719 8.175655 9.457375 10.594649 10.579498 40 H 5.894210 6.118597 7.456583 8.468938 8.314559 41 H 2.147720 1.082751 2.148129 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744966 3.995996 4.936603 4.994402 4.058950 45 H 3.462984 4.491013 5.717396 6.142306 5.437676 46 H 3.324188 3.653531 4.732294 5.436894 5.220207 47 H 4.007457 4.726537 5.637324 5.957368 5.402895 48 H 2.666445 3.192164 3.926549 4.232580 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474607 0.000000 33 H 3.117324 4.163051 0.000000 34 H 4.435089 5.036654 4.986988 0.000000 35 H 2.835090 7.123749 4.777167 3.475618 0.000000 36 H 7.860573 8.756946 8.545822 5.217596 5.207686 37 H 9.150194 8.398901 9.278529 5.632668 6.818053 38 H 11.044899 9.150092 10.910370 7.023263 8.942720 39 H 9.441999 7.419366 9.515396 5.019771 8.084185 40 H 7.127356 6.491141 7.595185 2.753112 5.630438 41 H 3.369629 5.282290 4.264288 3.172369 4.523660 42 H 3.390745 7.983853 4.873779 6.933489 6.066397 43 H 2.136478 7.999721 4.121410 6.557029 4.578820 44 H 2.812318 5.156041 2.675531 3.644546 2.557505 45 H 4.109066 4.601949 3.786088 2.558157 3.022576 46 H 4.247109 7.425424 6.268202 2.647000 3.063004 47 H 4.426436 8.600799 6.839905 3.875614 2.512434 48 H 3.062675 7.887861 5.748540 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312346 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302769 4.960081 4.306718 0.000000 40 H 4.763963 4.301181 4.959073 2.472386 0.000000 41 H 8.208479 8.804972 10.087234 7.326284 5.427401 42 H 11.096039 12.249657 13.922749 11.569324 9.486844 43 H 9.734048 11.176878 13.144223 11.544622 9.236367 44 H 6.031448 7.107662 9.061862 8.306703 6.113753 45 H 4.832176 5.528372 7.345175 6.678931 4.606665 46 H 5.807447 6.876702 8.453537 6.377381 4.041530 47 H 5.372302 6.965118 8.864938 7.545343 5.158007 48 H 6.703054 8.112083 9.924218 8.087376 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994782 4.537601 0.000000 45 H 4.566659 7.201652 6.089242 1.771889 0.000000 46 H 3.494570 6.391087 6.054792 4.766831 4.410027 47 H 4.896182 6.870492 5.981922 4.905972 4.824392 48 H 3.557188 5.128728 4.539437 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843147803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000034 0.000009 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3285 3023. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2421 1731. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000004 0.000000617 0.000000337 2 9 0.000000307 0.000001053 0.000000619 3 9 -0.000000345 0.000000406 -0.000000070 4 8 -0.000000066 -0.000000009 -0.000000147 5 7 0.000000649 -0.000000240 0.000000499 6 7 0.000000561 -0.000000438 0.000000185 7 7 0.000001140 -0.000000462 0.000000528 8 7 -0.000000076 0.000000011 -0.000000120 9 7 -0.000000416 -0.000002006 -0.000001091 10 6 0.000000879 -0.000000683 0.000000246 11 6 0.000000673 -0.000000173 0.000000493 12 6 0.000000549 0.000000270 0.000000329 13 6 -0.000000011 0.000000279 0.000000210 14 6 -0.000000149 0.000000558 0.000000099 15 6 -0.000000619 0.000000818 -0.000000055 16 6 -0.000000228 0.000000393 0.000000164 17 6 -0.000000071 0.000000240 -0.000000020 18 6 -0.000000136 -0.000000089 -0.000000140 19 6 -0.000000424 -0.000001620 -0.000000965 20 6 -0.000000184 -0.000000483 -0.000000426 21 6 -0.000000109 -0.000000690 -0.000000312 22 6 -0.000000176 -0.000001055 -0.000000500 23 6 -0.000000220 -0.000001340 -0.000000701 24 6 -0.000000422 -0.000001096 -0.000000718 25 6 -0.000000412 -0.000000654 -0.000000584 26 6 0.000000009 0.000000519 0.000000222 27 6 -0.000000144 0.000000354 0.000000055 28 6 -0.000000254 0.000000647 0.000000034 29 6 -0.000000040 0.000000898 0.000000371 30 6 0.000000117 0.000001067 0.000000575 31 6 0.000000108 0.000000947 0.000000353 32 1 0.000000924 -0.000001053 0.000000201 33 1 0.000000826 0.000000249 0.000000620 34 1 -0.000000172 -0.000000130 -0.000000119 35 1 -0.000000007 0.000000892 0.000000355 36 1 -0.000000039 0.000000197 0.000000038 37 1 0.000000087 -0.000000553 -0.000000152 38 1 -0.000000047 -0.000001200 -0.000000504 39 1 -0.000000580 -0.000001259 -0.000000918 40 1 -0.000000462 -0.000000592 -0.000000531 41 1 -0.000000274 0.000000091 -0.000000113 42 1 -0.000000088 0.000001073 0.000000390 43 1 0.000000234 0.000001356 0.000000701 44 1 0.000000586 0.000000422 0.000000623 45 1 0.000000481 0.000000032 0.000000303 46 1 -0.000000680 0.000000521 -0.000000252 47 1 -0.000000687 0.000000970 -0.000000086 48 1 -0.000000596 0.000000948 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002006 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000034 Search for a local minimum. Step number 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= -3.55D-11 DEPred=-2.30D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00198 0.00252 0.00307 0.00399 0.00511 Eigenvalues --- 0.00804 0.00949 0.01222 0.01448 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02187 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02253 0.02260 0.02273 0.02298 0.02404 Eigenvalues --- 0.02487 0.02489 0.03086 0.04629 0.04641 Eigenvalues --- 0.04860 0.05111 0.05473 0.05546 0.05582 Eigenvalues --- 0.05768 0.06038 0.06528 0.06679 0.07180 Eigenvalues --- 0.07391 0.08492 0.08584 0.09883 0.12621 Eigenvalues --- 0.15077 0.15527 0.15819 0.15907 0.15954 Eigenvalues --- 0.15996 0.16000 0.16002 0.16005 0.16016 Eigenvalues --- 0.16019 0.16117 0.16204 0.16937 0.18514 Eigenvalues --- 0.19015 0.19243 0.20821 0.22004 0.22087 Eigenvalues --- 0.22393 0.22932 0.22996 0.23370 0.23792 Eigenvalues --- 0.23981 0.24534 0.24793 0.24837 0.24980 Eigenvalues --- 0.25071 0.25141 0.25815 0.26274 0.26563 Eigenvalues --- 0.27389 0.29221 0.29472 0.29570 0.31099 Eigenvalues --- 0.32508 0.33508 0.34387 0.34467 0.34521 Eigenvalues --- 0.34572 0.34694 0.34801 0.35295 0.35357 Eigenvalues --- 0.35416 0.35440 0.35478 0.35492 0.35602 Eigenvalues --- 0.35695 0.35965 0.36104 0.36347 0.37177 Eigenvalues --- 0.39665 0.40470 0.41107 0.41924 0.42346 Eigenvalues --- 0.42867 0.44307 0.45360 0.45699 0.46532 Eigenvalues --- 0.46742 0.46830 0.47500 0.47522 0.47791 Eigenvalues --- 0.47991 0.48461 0.49110 0.50934 0.51441 Eigenvalues --- 0.52362 0.53778 0.54128 0.56117 0.59221 Eigenvalues --- 0.64007 0.67413 1.26262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.27989800D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98497997D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.063522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979008 6.698545 2 9 0 -1.994853 10.816562 2.790160 3 9 0 2.389847 9.347506 -0.042772 4 8 0 1.083859 8.428608 4.478996 5 7 0 1.111225 11.213432 5.091373 6 7 0 2.123739 10.940272 5.942252 7 7 0 2.684234 12.647488 4.567203 8 7 0 -0.489079 7.380169 6.492153 9 7 0 3.766023 4.200588 11.973166 10 6 0 3.039609 11.825009 5.587939 11 6 0 1.462989 12.228896 4.281315 12 6 0 -0.109881 10.438927 5.113591 13 6 0 -0.053388 9.196322 4.181821 14 6 0 -1.352375 8.343997 4.379156 15 6 0 -1.368984 7.118758 3.455546 16 6 0 -1.474971 7.895325 5.809772 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863879 7.030633 7.772015 19 6 0 2.981161 4.682674 11.262832 20 6 0 0.123824 6.434242 8.682001 21 6 0 -0.110443 6.363666 10.063706 22 6 0 0.820119 5.787951 10.913041 23 6 0 2.016452 5.274530 10.390345 24 6 0 2.266090 5.346451 9.012748 25 6 0 1.325736 5.921568 8.172212 26 6 0 0.070942 9.646302 2.730033 27 6 0 1.187488 9.285897 1.973622 28 6 0 1.301707 9.710963 0.658683 29 6 0 0.337323 10.494429 0.043741 30 6 0 -0.781231 10.861123 0.785598 31 6 0 -0.893298 10.436211 2.099748 32 1 0 3.996167 11.881732 6.090276 33 1 0 0.807174 12.628758 3.520592 34 1 0 0.900366 7.982365 5.329519 35 1 0 -2.211016 8.978555 4.143423 36 1 0 -2.733789 7.069896 8.960446 37 1 0 -1.020549 6.777205 10.485569 38 1 0 0.630980 5.740804 11.980027 39 1 0 3.191162 4.949487 8.608512 40 1 0 1.514329 5.970459 7.105670 41 1 0 1.960580 8.673580 2.420553 42 1 0 0.460203 10.807767 -0.986858 43 1 0 -1.568152 11.472149 0.357352 44 1 0 -0.941382 11.088192 4.835024 45 1 0 -0.252764 10.114985 6.145850 46 1 0 -0.488811 6.497084 3.635189 47 1 0 -2.263943 6.518207 3.637248 48 1 0 -1.370876 7.426659 2.407122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926378 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795452 0.000000 5 N 5.446431 3.885975 5.610348 2.851490 0.000000 6 N 5.936387 5.187850 6.199050 3.087219 1.350480 7 N 7.632563 5.329542 5.677007 4.513084 2.192174 8 N 2.556075 5.270759 7.407015 2.761551 4.383727 9 N 9.349360 12.699858 13.144101 9.012921 10.177770 10 C 7.217039 5.847250 6.185881 4.073113 2.083092 11 C 6.596623 4.021804 5.278182 3.824265 1.345771 12 C 4.088696 3.015636 5.833345 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879175 2.439746 3.848407 15 C 3.715604 3.808964 5.597709 2.963038 5.059023 16 C 1.737351 4.233434 7.162256 2.933081 4.267826 17 C 1.714705 6.345606 9.526642 4.978049 5.926466 18 C 2.543279 6.358556 8.776419 4.073327 5.346277 19 C 8.189046 11.583240 12.244468 7.978234 9.177928 20 C 3.982950 7.642467 9.473311 4.750202 6.058731 21 C 4.699424 8.734056 10.830311 6.072835 7.052431 22 C 6.073968 9.959527 11.626019 6.959854 7.963190 23 C 6.764816 10.225824 11.206180 6.764760 8.010561 24 C 6.297197 9.316562 9.900818 5.608232 7.150689 25 C 4.981853 7.997109 8.964114 4.470302 6.127104 26 C 5.267686 2.375001 3.626988 2.359587 3.018942 27 C 6.424919 3.624495 2.348469 2.650015 3.666276 28 C 7.595266 4.078340 1.344689 4.035676 4.684275 29 C 7.843592 3.617407 2.352822 4.949385 5.156983 30 C 6.931108 2.343744 3.610120 4.799675 4.716483 31 C 5.610750 1.354533 4.068748 3.687877 3.684020 32 H 8.004066 6.922259 6.827653 4.796022 3.125272 33 H 6.778798 3.415983 5.095983 4.316984 2.136106 34 H 4.101051 4.781559 5.739658 0.977851 3.246686 35 H 2.845503 2.292665 6.231235 3.357268 4.114677 36 H 2.448742 7.256442 10.606464 6.041848 6.850017 37 H 4.423623 8.745570 11.361479 6.575301 7.302186 38 H 6.770360 10.821828 12.674762 7.980906 8.811007 39 H 7.122471 9.755538 9.738038 5.796371 7.478864 40 H 4.926282 7.377174 7.954319 3.623151 5.631043 41 H 6.561191 4.513805 2.589675 2.250742 3.782265 42 H 8.877063 4.504802 2.597535 5.993738 6.126441 43 H 7.373273 2.555470 4.509985 5.769250 5.445819 44 H 4.151687 2.316258 6.157919 3.361806 2.072340 45 H 3.496630 3.845483 6.772847 2.721917 2.044253 46 H 4.208788 4.651895 5.471652 2.629845 5.188884 47 H 3.463750 4.389285 6.573069 3.945371 5.962497 48 H 4.611291 3.468070 4.882076 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191973 11.285773 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971489 0.000000 11 C 2.203600 1.322266 5.675256 11.354394 2.087132 12 C 2.434560 3.603242 3.376422 10.049540 3.473545 13 C 3.298539 4.421949 2.970838 10.012508 4.295788 14 C 4.611646 5.903355 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172310 10.365030 6.792023 16 C 4.715926 6.436304 1.304995 8.894184 5.989412 17 C 6.035492 8.042901 2.306719 7.760583 7.351294 18 C 5.249683 7.376245 1.378657 6.862566 6.556939 19 C 8.258406 10.409509 6.486788 1.163181 9.122542 20 C 5.640052 7.879828 2.462897 5.393198 6.865521 21 C 6.551585 8.803873 3.732644 4.832384 7.731855 22 C 7.276990 9.528790 4.877848 3.510262 8.350384 23 C 7.204003 9.418886 5.089921 2.592233 8.186496 24 C 6.382714 8.558203 4.252100 3.510965 7.368809 25 C 5.549497 7.751103 2.871179 4.833634 6.668316 26 C 4.025753 4.383104 4.427475 11.346583 4.661263 27 C 4.400403 4.501911 5.182644 11.510868 4.789648 28 C 5.486623 5.080461 6.532143 12.823985 5.638001 29 C 6.179198 5.532211 7.208577 13.916882 6.309590 30 C 5.919138 5.431489 6.690827 13.791371 6.212115 31 C 4.911357 4.876147 5.366192 12.572854 5.437278 32 H 2.101011 2.151116 6.367339 9.677879 1.081925 33 H 3.232455 2.149209 6.169128 12.297758 3.147015 34 H 3.259033 5.052394 1.909166 8.164059 4.405571 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905424 8.931130 3.350740 7.717316 8.204695 37 H 6.918049 9.122099 4.073499 5.635882 8.121083 38 H 8.106634 10.337703 5.835992 3.492965 9.147559 39 H 6.643631 8.709097 4.891969 3.494597 7.511300 40 H 5.140424 7.238454 2.525337 5.647573 6.237447 41 H 4.191286 4.574245 4.924599 10.701388 4.596536 42 H 7.127234 6.259271 8.281616 14.917958 7.135550 43 H 6.715955 6.098118 7.452818 14.705650 6.979614 44 H 3.262331 3.955783 4.086574 10.979609 4.118018 45 H 2.523949 4.187082 2.766765 9.224335 3.751688 46 H 5.647112 6.983146 2.990332 9.638431 6.682048 47 H 6.642248 7.932046 3.470390 10.546059 7.752097 48 H 6.087278 6.954633 4.179379 11.327156 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969520 2.522641 1.504327 2.481264 17 C 7.214228 4.789526 4.817904 3.915590 4.672657 18 C 6.679913 4.387733 4.270433 3.670837 4.346815 19 C 10.391914 8.972299 8.928731 8.920191 9.263475 20 C 7.398473 5.368954 5.283192 4.933639 5.478400 21 C 8.385263 6.411816 6.528688 6.146398 6.769185 22 C 9.267083 7.492002 7.595350 7.344709 7.885268 23 C 9.273066 7.683515 7.629578 7.543540 7.934342 24 C 8.390439 6.839734 6.598435 6.599146 6.872941 25 C 7.412172 5.641160 5.343147 5.237147 5.562528 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750012 3.587764 2.534549 3.622799 3.664442 28 C 4.414687 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093825 30 C 4.373485 4.400056 3.851707 4.424454 4.634585 31 C 3.677642 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642811 33 H 1.081057 2.859020 3.599918 4.874420 5.924525 34 H 4.410023 2.664943 1.923682 2.471601 3.067171 35 H 4.907346 2.736546 2.168929 1.093389 2.154307 36 H 8.131573 5.747482 5.877201 4.951752 5.671773 37 H 8.624480 6.564729 6.820907 6.312941 7.046935 38 H 10.102363 8.352794 8.556926 8.275478 8.863712 39 H 8.642974 7.296937 6.939619 7.074876 7.214827 40 H 6.866415 5.154962 4.627399 4.613626 4.791188 41 H 4.043551 3.828278 2.726058 3.862697 3.817679 42 H 5.547868 6.138120 5.438361 6.176545 6.057199 43 H 5.015772 5.080937 4.701113 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732536 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028623 2.502870 3.717749 1.403200 22 C 5.979282 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944539 3.764650 2.452510 2.425280 25 C 4.161826 3.764075 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291533 6.763583 27 C 4.872209 7.236516 6.551006 10.521233 7.366523 28 C 6.127006 8.529815 7.904013 11.855472 8.746310 29 C 6.579276 8.992528 8.553770 12.908694 9.547263 30 C 5.875335 8.224133 7.968031 12.731899 9.097779 31 C 4.534173 6.862472 6.616150 11.492464 7.770222 32 H 6.775210 7.952551 7.069757 8.922557 7.168489 33 H 5.731834 7.624320 7.225374 11.305253 8.091918 34 H 2.424963 4.174892 3.159769 7.100836 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702956 36 H 3.491804 1.080595 2.215959 6.607607 2.940670 37 H 4.829054 2.741547 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883517 4.634031 2.675949 3.408586 40 H 3.784226 4.035150 2.687723 4.592601 2.152538 41 H 4.888302 7.131444 6.270167 9.754733 6.898844 42 H 7.643389 10.059172 9.630046 13.925764 10.617330 43 H 6.521598 8.786907 8.671810 13.628012 9.876390 44 H 3.380718 5.140497 5.009562 9.886037 6.131325 45 H 2.556097 3.926753 3.539930 8.133375 4.485727 46 H 2.767020 4.796515 4.187920 8.574014 5.084248 47 H 2.690501 4.482189 4.395345 9.435562 5.581937 48 H 3.436352 5.706914 5.403329 10.241742 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036875 9.077982 9.032042 7.923377 6.713082 27 C 8.699052 9.606445 9.360526 8.138298 7.054101 28 C 10.082312 10.989714 10.719050 9.474671 8.415059 29 C 10.847275 11.854354 11.709783 10.519738 9.378702 30 C 10.332490 11.439690 11.458107 10.362614 9.132392 31 C 8.979037 10.110205 10.190367 9.147511 7.885489 32 H 7.943642 8.395268 8.128037 7.365046 6.854868 33 H 9.105259 10.071996 10.136100 9.237110 8.178807 34 H 5.104355 5.999801 5.847219 4.730689 3.536768 35 H 6.804396 8.074371 8.403292 7.546322 6.171299 36 H 2.932215 4.252796 5.275674 5.288836 4.291820 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248795 9.041563 8.664539 7.390545 6.407666 42 H 11.924371 12.920359 12.746739 11.536000 10.416940 43 H 11.065027 12.224423 12.325616 11.275702 10.012771 44 H 7.095824 8.254558 8.567907 7.791588 6.555200 45 H 5.426071 6.526899 6.826059 6.107589 4.917576 46 H 6.441024 7.428546 7.307742 6.150737 4.920201 47 H 6.779440 7.936112 8.091528 7.126725 5.814437 48 H 7.832108 8.935126 8.935183 7.822345 6.540129 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629900 5.619063 6.440074 7.202245 7.211434 33 H 3.172076 3.703037 4.116870 4.106655 3.623225 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312808 9.601027 10.033283 9.220305 37 H 8.340948 9.144518 10.515108 11.166617 10.527350 38 H 10.056289 10.630405 12.016025 12.851385 12.390611 39 H 8.145696 8.175630 9.457350 10.594625 10.579477 40 H 5.894183 6.118567 7.456555 8.468913 8.314536 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437674 46 H 3.324185 3.653527 4.732290 5.436889 5.220203 47 H 4.007457 4.726535 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474620 0.000000 33 H 3.117317 4.163052 0.000000 34 H 4.435089 5.036646 4.986970 0.000000 35 H 2.835092 7.123748 4.777172 3.475618 0.000000 36 H 7.860576 8.756937 8.545839 5.217596 5.207685 37 H 9.150220 8.398943 9.278586 5.632688 6.818063 38 H 11.044917 9.150118 10.910408 7.023277 8.942726 39 H 9.441979 7.419270 9.515331 5.019750 8.084178 40 H 7.127332 6.491048 7.595117 2.753076 5.630430 41 H 3.369629 5.282303 4.264255 3.172368 4.523660 42 H 3.390745 7.983875 4.873757 6.933488 6.066399 43 H 2.136478 7.999738 4.121408 6.557028 4.578823 44 H 2.812317 5.156040 2.675542 3.644547 2.557508 45 H 4.109065 4.601945 3.786093 2.558159 3.022572 46 H 4.247107 7.425423 6.268185 2.647003 3.063004 47 H 4.426436 8.600798 6.839898 3.875615 2.512435 48 H 3.062672 7.887867 5.748526 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312328 0.000000 38 H 4.712327 2.456640 0.000000 39 H 6.302780 4.960081 4.306718 0.000000 40 H 4.763975 4.301182 4.959073 2.472385 0.000000 41 H 8.208478 8.804991 10.087247 7.326257 5.427368 42 H 11.096040 12.249679 13.922765 11.569300 9.486819 43 H 9.734052 11.176903 13.144241 11.544602 9.236346 44 H 6.031461 7.107710 9.061895 8.306674 6.113717 45 H 4.832184 5.528420 7.345208 6.678900 4.606623 46 H 5.807443 6.876694 8.453532 6.377397 4.041551 47 H 5.372295 6.965099 8.864925 7.545364 5.158034 48 H 6.703049 8.112079 9.924215 8.087386 5.702743 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994780 4.537600 0.000000 45 H 4.566660 7.201652 6.089241 1.771889 0.000000 46 H 3.494566 6.391082 6.054789 4.766833 4.410028 47 H 4.896180 6.870491 5.981922 4.905976 4.824390 48 H 3.557188 5.128726 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845782953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000022 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2750 2617. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2421 1731. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000010 0.000000621 0.000000241 2 9 0.000000331 0.000001032 0.000000626 3 9 -0.000000348 0.000000426 -0.000000094 4 8 -0.000000134 -0.000000030 -0.000000183 5 7 0.000000618 0.000000022 0.000000267 6 7 0.000000804 -0.000000644 0.000000360 7 7 0.000000769 -0.000000452 0.000000344 8 7 -0.000000260 0.000000042 -0.000000104 9 7 -0.000000436 -0.000001998 -0.000001102 10 6 0.000000798 -0.000000770 0.000000309 11 6 0.000000907 -0.000000017 0.000000550 12 6 0.000000455 0.000000040 0.000000341 13 6 0.000000112 0.000000431 0.000000126 14 6 -0.000000153 0.000000543 0.000000173 15 6 -0.000000553 0.000000783 -0.000000054 16 6 -0.000000119 0.000000437 0.000000003 17 6 -0.000000002 0.000000229 -0.000000020 18 6 -0.000000130 -0.000000168 0.000000043 19 6 -0.000000353 -0.000001673 -0.000000922 20 6 -0.000000212 -0.000000475 -0.000000341 21 6 -0.000000041 -0.000000671 -0.000000390 22 6 -0.000000050 -0.000001072 -0.000000558 23 6 -0.000000407 -0.000001237 -0.000000724 24 6 -0.000000500 -0.000001094 -0.000000760 25 6 -0.000000370 -0.000000753 -0.000000492 26 6 0.000000041 0.000000524 0.000000202 27 6 -0.000000153 0.000000379 0.000000026 28 6 -0.000000224 0.000000550 0.000000184 29 6 -0.000000020 0.000000938 0.000000289 30 6 0.000000103 0.000001093 0.000000510 31 6 0.000000081 0.000000904 0.000000509 32 1 0.000000936 -0.000001034 0.000000203 33 1 0.000000885 0.000000194 0.000000714 34 1 -0.000000173 -0.000000150 -0.000000055 35 1 -0.000000019 0.000000904 0.000000330 36 1 0.000000010 0.000000161 0.000000098 37 1 0.000000064 -0.000000489 -0.000000154 38 1 -0.000000023 -0.000001185 -0.000000517 39 1 -0.000000597 -0.000001281 -0.000000897 40 1 -0.000000491 -0.000000594 -0.000000579 41 1 -0.000000299 0.000000128 -0.000000155 42 1 -0.000000085 0.000001074 0.000000374 43 1 0.000000209 0.000001366 0.000000701 44 1 0.000000590 0.000000442 0.000000541 45 1 0.000000465 0.000000058 0.000000384 46 1 -0.000000711 0.000000533 -0.000000266 47 1 -0.000000708 0.000000966 -0.000000077 48 1 -0.000000596 0.000000963 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001998 RMS 0.000000586 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 0.000000036 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 115 DE= -1.68D-11 DEPred=-1.06D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00199 0.00262 0.00303 0.00398 0.00486 Eigenvalues --- 0.00809 0.00952 0.01233 0.01444 0.01629 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02187 Eigenvalues --- 0.02195 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02253 0.02260 0.02273 0.02298 0.02405 Eigenvalues --- 0.02487 0.02490 0.03088 0.04633 0.04643 Eigenvalues --- 0.04885 0.05108 0.05467 0.05543 0.05583 Eigenvalues --- 0.05736 0.06050 0.06568 0.06686 0.07178 Eigenvalues --- 0.07406 0.08494 0.08592 0.09894 0.12613 Eigenvalues --- 0.15038 0.15537 0.15826 0.15905 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16005 0.16016 Eigenvalues --- 0.16018 0.16116 0.16203 0.16925 0.18526 Eigenvalues --- 0.19048 0.19241 0.20794 0.22011 0.22107 Eigenvalues --- 0.22457 0.22950 0.23003 0.23363 0.23793 Eigenvalues --- 0.23979 0.24543 0.24792 0.24837 0.24979 Eigenvalues --- 0.25074 0.25142 0.25814 0.26289 0.26546 Eigenvalues --- 0.27387 0.29239 0.29467 0.29565 0.31091 Eigenvalues --- 0.32513 0.33499 0.34421 0.34475 0.34523 Eigenvalues --- 0.34588 0.34694 0.34802 0.35302 0.35365 Eigenvalues --- 0.35416 0.35438 0.35477 0.35491 0.35613 Eigenvalues --- 0.35696 0.35964 0.36100 0.36356 0.37180 Eigenvalues --- 0.39665 0.40448 0.41111 0.41923 0.42350 Eigenvalues --- 0.42883 0.44300 0.45363 0.45789 0.46539 Eigenvalues --- 0.46759 0.46831 0.47488 0.47540 0.47801 Eigenvalues --- 0.47991 0.48445 0.49090 0.50965 0.51503 Eigenvalues --- 0.52429 0.53807 0.54136 0.56100 0.59205 Eigenvalues --- 0.63969 0.67462 1.26267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.24994273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98813135D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 -0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 -0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 -0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 -0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00000 0.00000 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D11 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D12 -3.11409 -0.00000 0.00000 -0.00000 -0.00000 -3.11410 D13 0.03886 0.00000 0.00000 -0.00000 -0.00000 0.03885 D14 -1.55659 0.00000 0.00000 0.00001 0.00001 -1.55658 D15 2.58037 0.00000 0.00000 0.00001 0.00001 2.58039 D16 0.54177 0.00000 0.00000 0.00001 0.00001 0.54179 D17 1.55216 0.00000 0.00000 0.00001 0.00001 1.55218 D18 -0.59406 0.00000 0.00000 0.00002 0.00002 -0.59404 D19 -2.63266 0.00000 0.00000 0.00002 0.00002 -2.63264 D20 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13369 -0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 D25 3.13177 -0.00000 0.00000 -0.00000 -0.00000 3.13177 D26 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 -0.00000 0.00000 -0.00000 -0.00000 -3.12397 D28 0.01389 -0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 0.00000 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0.00000 0.00000 3.13985 D85 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 -0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D94 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D101 -3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.572142D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979011 6.698544 2 9 0 -1.994852 10.816556 2.790161 3 9 0 2.389855 9.347517 -0.042768 4 8 0 1.083863 8.428607 4.478996 5 7 0 1.111218 11.213436 5.091373 6 7 0 2.123743 10.940274 5.942238 7 7 0 2.684208 12.647513 4.567206 8 7 0 -0.489077 7.380162 6.492151 9 7 0 3.766014 4.200573 11.973166 10 6 0 3.039601 11.825024 5.587928 11 6 0 1.462965 12.228915 4.281326 12 6 0 -0.109882 10.438922 5.113594 13 6 0 -0.053385 9.196320 4.181821 14 6 0 -1.352370 8.343991 4.379154 15 6 0 -1.368973 7.118752 3.455544 16 6 0 -1.474968 7.895320 5.809770 17 6 0 -2.183588 7.277626 8.053904 18 6 0 -0.863877 7.030632 7.772014 19 6 0 2.981154 4.682663 11.262832 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110427 6.363701 10.063710 22 6 0 0.820133 5.787983 10.913046 23 6 0 2.016448 5.274522 10.390345 24 6 0 2.266069 5.346407 9.012743 25 6 0 1.325718 5.921528 8.172207 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187495 9.285901 1.973624 28 6 0 1.301714 9.710970 0.658686 29 6 0 0.337328 10.494434 0.043744 30 6 0 -0.781228 10.861123 0.785600 31 6 0 -0.893295 10.436209 2.099749 32 1 0 3.996164 11.881750 6.090256 33 1 0 0.807138 12.628781 3.520614 34 1 0 0.900370 7.982362 5.329519 35 1 0 -2.211012 8.978547 4.143417 36 1 0 -2.733785 7.069902 8.960447 37 1 0 -1.020517 6.777272 10.485575 38 1 0 0.631008 5.740864 11.980035 39 1 0 3.191127 4.949413 8.608505 40 1 0 1.514297 5.970391 7.105661 41 1 0 1.960588 8.673586 2.420555 42 1 0 0.460208 10.807774 -0.986854 43 1 0 -1.568150 11.472148 0.357354 44 1 0 -0.941388 11.088182 4.835028 45 1 0 -0.252762 10.114979 6.145852 46 1 0 -0.488799 6.497079 3.635190 47 1 0 -2.263932 6.518199 3.637243 48 1 0 -1.370862 7.426652 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926371 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795453 0.000000 5 N 5.446423 3.885970 5.610345 2.851496 0.000000 6 N 5.936389 5.187843 6.199031 3.087215 1.350480 7 N 7.632554 5.329531 5.677013 4.513099 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383732 9 N 9.349359 12.699858 13.144106 9.012923 10.177783 10 C 7.217038 5.847241 6.185867 4.073118 2.083091 11 C 6.596611 4.021794 5.278197 3.824282 1.345771 12 C 4.088687 3.015636 5.833345 2.422624 1.446184 13 C 4.036795 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848407 15 C 3.715610 3.808965 5.597711 2.963036 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267827 17 C 1.714705 6.345600 9.526643 4.978048 5.926461 18 C 2.543279 6.358552 8.776420 4.073327 5.346278 19 C 8.189045 11.583240 12.244472 7.978236 9.177940 20 C 3.982950 7.642464 9.473314 4.750202 6.058735 21 C 4.699424 8.734042 10.830303 6.072824 7.052410 22 C 6.073968 9.959515 11.626013 6.959845 7.963175 23 C 6.764814 10.225823 11.206184 6.764762 8.010570 24 C 6.297195 9.316571 9.900833 5.608246 7.150724 25 C 4.981851 7.997119 8.964129 4.470318 6.127140 26 C 5.267683 2.375001 3.626988 2.359587 3.018939 27 C 6.424918 3.624495 2.348469 2.650015 3.666274 28 C 7.595265 4.078340 1.344689 4.035676 4.684272 29 C 7.843589 3.617407 2.352822 4.949386 5.156978 30 C 6.931104 2.343744 3.610120 4.799675 4.716477 31 C 5.610745 1.354533 4.068748 3.687877 3.684015 32 H 8.004069 6.922249 6.827631 4.796024 3.125272 33 H 6.778779 3.415973 5.096017 4.317006 2.136106 34 H 4.101051 4.781559 5.739659 0.977851 3.246692 35 H 2.845502 2.292663 6.231233 3.357268 4.114676 36 H 2.448743 7.256436 10.606465 6.041847 6.850011 37 H 4.423625 8.745544 11.361462 6.575281 7.302141 38 H 6.770361 10.821810 12.674750 7.980891 8.810977 39 H 7.122468 9.755556 9.738063 5.796395 7.478919 40 H 4.926278 7.377194 7.954346 3.623184 5.631106 41 H 6.561192 4.513805 2.589674 2.250743 3.782266 42 H 8.877061 4.504802 2.597535 5.993739 6.126436 43 H 7.373268 2.555470 4.509985 5.769251 5.445813 44 H 4.151670 2.316258 6.157921 3.361806 2.072339 45 H 3.496623 3.845485 6.772846 2.721916 2.044254 46 H 4.208793 4.651897 5.471656 2.629843 5.188887 47 H 3.463759 4.389285 6.573071 3.945369 5.962498 48 H 4.611296 3.468073 4.882076 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450126 6.443612 0.000000 9 N 9.191992 11.285803 7.632635 0.000000 10 C 1.321785 1.358185 5.746824 9.971519 0.000000 11 C 2.203600 1.322266 5.675264 11.354414 2.087132 12 C 2.434560 3.603242 3.376421 10.049542 3.473545 13 C 3.298534 4.421954 2.970838 10.012509 4.295787 14 C 4.611646 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944874 3.172308 10.365025 6.792024 16 C 4.715932 6.436307 1.304995 8.894183 5.989417 17 C 6.035497 8.042897 2.306719 7.760582 7.351297 18 C 5.249691 7.376250 1.378657 6.862565 6.556948 19 C 8.258425 10.409536 6.486787 1.163181 9.122570 20 C 5.640063 7.879840 2.462897 5.393198 6.865537 21 C 6.551570 8.803854 3.732640 4.832384 7.731840 22 C 7.276979 9.528779 4.877846 3.510261 8.350376 23 C 7.204020 9.418909 5.089920 2.592233 8.186521 24 C 6.382758 8.558259 4.252102 3.510965 7.368866 25 C 5.549542 7.751156 2.871182 4.833634 6.668370 26 C 4.025741 4.383105 4.427476 11.346585 4.661255 27 C 4.400387 4.501917 5.182646 11.510871 4.789638 28 C 5.486605 5.080463 6.532144 12.823989 5.637987 29 C 6.179181 5.532206 7.208577 13.916885 6.309574 30 C 5.919125 5.431481 6.690827 13.791373 6.212100 31 C 4.911346 4.876140 5.366191 12.572855 5.437267 32 H 2.101011 2.151116 6.367354 9.677917 1.081925 33 H 3.232455 2.149209 6.169133 12.297775 3.147015 34 H 3.259035 5.052409 1.909168 8.164061 4.405580 35 H 5.086672 6.132218 3.322114 10.948006 6.144752 36 H 6.905428 8.931123 3.350740 7.717312 8.204697 37 H 6.918011 9.122052 4.073493 5.635883 8.121041 38 H 8.106609 10.337673 5.835988 3.492965 9.147533 39 H 6.643696 8.709180 4.891972 3.494596 7.511383 40 H 5.140497 7.238536 2.525343 5.647574 6.237531 41 H 4.191270 4.574258 4.924602 10.701392 4.596529 42 H 7.127217 6.259265 8.281617 14.917962 7.135533 43 H 6.715943 6.098105 7.452817 14.705652 6.979599 44 H 3.262333 3.955779 4.086570 10.979609 4.118017 45 H 2.523954 4.187081 2.766765 9.224334 3.751691 46 H 5.647108 6.983156 2.990328 9.638424 6.682050 47 H 6.642247 7.932050 3.470388 10.546054 7.752098 48 H 6.087271 6.954636 4.179377 11.327150 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900471 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969517 2.522640 1.504326 2.481264 17 C 7.214219 4.789517 4.817902 3.915590 4.672661 18 C 6.679914 4.387727 4.270432 3.670836 4.346815 19 C 10.391932 8.972300 8.928731 8.920190 9.263471 20 C 7.398479 5.368950 5.283191 4.933639 5.478399 21 C 8.385241 6.411792 6.528675 6.146393 6.769188 22 C 9.267068 7.491983 7.595339 7.344705 7.885269 23 C 9.273081 7.683515 7.629578 7.543539 7.934338 24 C 8.390482 6.839752 6.598447 6.599148 6.872933 25 C 7.412215 5.641180 5.343161 5.237150 5.562520 26 C 3.318751 2.518393 1.525001 2.537999 2.998040 27 C 3.750026 3.587764 2.534549 3.622800 3.664444 28 C 4.414698 4.729558 3.809677 4.770186 4.655596 29 C 4.715144 5.089838 4.354474 5.125940 5.093827 30 C 4.373483 4.400056 3.851707 4.424454 4.634586 31 C 3.677639 3.114001 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220393 6.637049 7.642810 33 H 1.081057 2.859019 3.599929 4.874423 5.924535 34 H 4.410038 2.664943 1.923682 2.471600 3.067169 35 H 4.907343 2.736546 2.168929 1.093389 2.154307 36 H 8.131562 5.747473 5.877198 4.951753 5.671777 37 H 8.624431 6.564688 6.820884 6.312933 7.046941 38 H 10.102331 8.352765 8.556910 8.275473 8.863716 39 H 8.643041 7.296970 6.939640 7.074880 7.214814 40 H 6.866485 5.155003 4.627427 4.613632 4.791173 41 H 4.043569 3.828278 2.726059 3.862698 3.817681 42 H 5.547872 6.138120 5.438361 6.176545 6.057201 43 H 5.015766 5.080937 4.701112 5.099686 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089401 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740419 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486884 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291534 6.763583 27 C 4.872210 7.236516 6.551007 10.521236 7.366524 28 C 6.127007 8.529815 7.904014 11.855476 8.746311 29 C 6.579275 8.992527 8.553770 12.908697 9.547264 30 C 5.875334 8.224130 7.968029 12.731901 9.097778 31 C 4.534172 6.862468 6.616148 11.492465 7.770221 32 H 6.775218 7.952559 7.069770 8.922592 7.168509 33 H 5.731832 7.624305 7.225370 11.305268 8.091920 34 H 2.424963 4.174892 3.159769 7.100837 3.773439 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829049 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408586 40 H 3.784229 4.035144 2.687722 4.592601 2.152537 41 H 4.888304 7.131446 6.270169 9.754737 6.898846 42 H 7.643389 10.059170 9.630046 13.925767 10.617331 43 H 6.521596 8.786903 8.671808 13.628013 9.876388 44 H 3.380710 5.140483 5.009552 9.886035 6.131318 45 H 2.556096 3.926744 3.539924 8.133373 4.485722 46 H 2.767020 4.796519 4.187920 8.574008 5.084246 47 H 2.690502 4.482196 4.395347 9.435557 5.581936 48 H 3.436352 5.706918 5.403329 10.241737 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036863 9.077973 9.032043 7.923389 6.713095 27 C 8.699042 9.606438 9.360529 8.138312 7.054115 28 C 10.082302 10.989706 10.719053 9.474685 8.415073 29 C 10.847265 11.854345 11.709785 10.519751 9.378715 30 C 10.332478 11.439680 11.458107 10.362625 9.132404 31 C 8.979024 10.110195 10.190367 9.147521 7.885500 32 H 7.943632 8.395265 8.128068 7.365111 6.854929 33 H 9.105232 10.071978 10.136111 9.237149 8.178844 34 H 5.104345 5.999792 5.847220 4.730701 3.536783 35 H 6.804391 8.074368 8.403292 7.546326 6.171303 36 H 2.932221 4.252798 5.275671 5.288829 4.291812 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248787 9.041557 8.664543 7.390561 6.407682 42 H 11.924361 12.920351 12.746741 11.536013 10.416953 43 H 11.065014 12.224413 12.325616 11.275713 10.012781 44 H 7.095797 8.254536 8.567904 7.791602 6.555216 45 H 5.426044 6.526878 6.826056 6.107605 4.917595 46 H 6.441027 7.428547 7.307737 6.150726 4.920189 47 H 6.779449 7.936119 8.091524 7.126711 5.814422 48 H 7.832110 8.935126 8.935179 7.822337 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629889 5.619048 6.440053 7.202224 7.211416 33 H 3.172094 3.703066 4.116900 4.106676 3.623234 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059572 4.106497 36 H 7.302219 8.312808 9.601027 10.033282 9.220302 37 H 8.340926 9.144498 10.515089 11.166597 10.527328 38 H 10.056274 10.630391 12.016011 12.851370 12.390595 39 H 8.145718 8.175653 9.457374 10.594647 10.579497 40 H 5.894209 6.118595 7.456582 8.468937 8.314558 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744966 3.995997 4.936603 4.994402 4.058950 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324188 3.653531 4.732294 5.436894 5.220207 47 H 4.007457 4.726537 5.637324 5.957368 5.402895 48 H 2.666445 3.192165 3.926550 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474607 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036654 4.986987 0.000000 35 H 2.835090 7.123749 4.777167 3.475618 0.000000 36 H 7.860573 8.756945 8.545821 5.217596 5.207686 37 H 9.150196 8.398906 9.278533 5.632670 6.818054 38 H 11.044900 9.150096 10.910373 7.023264 8.942720 39 H 9.441998 7.419364 9.515394 5.019770 8.084184 40 H 7.127355 6.491138 7.595182 2.753110 5.630437 41 H 3.369629 5.282290 4.264287 3.172369 4.523660 42 H 3.390745 7.983852 4.873777 6.933489 6.066397 43 H 2.136478 7.999720 4.121409 6.557029 4.578820 44 H 2.812318 5.156041 2.675532 3.644546 2.557505 45 H 4.109066 4.601949 3.786088 2.558157 3.022576 46 H 4.247109 7.425424 6.268202 2.646999 3.063004 47 H 4.426436 8.600799 6.839905 3.875613 2.512434 48 H 3.062675 7.887861 5.748539 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312344 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302770 4.960081 4.306718 0.000000 40 H 4.763965 4.301181 4.959073 2.472386 0.000000 41 H 8.208479 8.804973 10.087235 7.326283 5.427399 42 H 11.096039 12.249658 13.922750 11.569322 9.486842 43 H 9.734048 11.176879 13.144224 11.544621 9.236366 44 H 6.031446 7.107665 9.061863 8.306702 6.113751 45 H 4.832175 5.528375 7.345177 6.678929 4.606662 46 H 5.807448 6.876701 8.453536 6.377381 4.041530 47 H 5.372303 6.965117 8.864937 7.545343 5.158007 48 H 6.703054 8.112083 9.924217 8.087375 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994782 4.537602 0.000000 45 H 4.566658 7.201652 6.089242 1.771889 0.000000 46 H 3.494570 6.391087 6.054792 4.766831 4.410027 47 H 4.896182 6.870493 5.981922 4.905972 4.824392 48 H 3.557188 5.128728 4.539437 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843554326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000019 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3464. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3464. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3052 2484. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000045 0.000000600 0.000000308 2 9 0.000000310 0.000001051 0.000000625 3 9 -0.000000348 0.000000411 -0.000000073 4 8 -0.000000080 -0.000000026 -0.000000121 5 7 0.000000590 -0.000000251 0.000000473 6 7 0.000000599 -0.000000452 0.000000196 7 7 0.000001139 -0.000000464 0.000000542 8 7 -0.000000116 0.000000049 -0.000000188 9 7 -0.000000437 -0.000001987 -0.000001109 10 6 0.000000862 -0.000000654 0.000000215 11 6 0.000000777 -0.000000146 0.000000526 12 6 0.000000510 0.000000228 0.000000351 13 6 -0.000000009 0.000000305 0.000000182 14 6 -0.000000160 0.000000584 0.000000125 15 6 -0.000000598 0.000000804 -0.000000057 16 6 -0.000000196 0.000000403 0.000000116 17 6 -0.000000109 0.000000231 0.000000040 18 6 -0.000000167 -0.000000087 -0.000000131 19 6 -0.000000387 -0.000001658 -0.000000934 20 6 -0.000000180 -0.000000501 -0.000000380 21 6 -0.000000102 -0.000000686 -0.000000285 22 6 -0.000000172 -0.000001053 -0.000000506 23 6 -0.000000249 -0.000001316 -0.000000710 24 6 -0.000000421 -0.000001099 -0.000000729 25 6 -0.000000387 -0.000000680 -0.000000585 26 6 0.000000005 0.000000527 0.000000217 27 6 -0.000000164 0.000000368 0.000000059 28 6 -0.000000233 0.000000620 0.000000053 29 6 -0.000000048 0.000000907 0.000000360 30 6 0.000000114 0.000001073 0.000000556 31 6 0.000000131 0.000000919 0.000000397 32 1 0.000000898 -0.000001050 0.000000188 33 1 0.000000816 0.000000245 0.000000612 34 1 -0.000000158 -0.000000129 -0.000000127 35 1 -0.000000008 0.000000880 0.000000354 36 1 -0.000000026 0.000000192 0.000000047 37 1 0.000000084 -0.000000542 -0.000000156 38 1 -0.000000045 -0.000001200 -0.000000503 39 1 -0.000000577 -0.000001261 -0.000000919 40 1 -0.000000466 -0.000000586 -0.000000547 41 1 -0.000000271 0.000000095 -0.000000123 42 1 -0.000000087 0.000001074 0.000000385 43 1 0.000000230 0.000001359 0.000000700 44 1 0.000000596 0.000000430 0.000000607 45 1 0.000000478 0.000000026 0.000000311 46 1 -0.000000693 0.000000521 -0.000000258 47 1 -0.000000690 0.000000974 -0.000000082 48 1 -0.000000596 0.000000951 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001987 RMS 0.000000584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000028 Search for a local minimum. Step number 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= 9.09D-13 DEPred=-9.57D-12 R=-9.50D-02 Trust test=-9.50D-02 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00200 0.00253 0.00307 0.00400 0.00504 Eigenvalues --- 0.00805 0.00950 0.01225 0.01448 0.01629 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02187 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02253 0.02260 0.02273 0.02298 0.02404 Eigenvalues --- 0.02487 0.02490 0.03086 0.04630 0.04642 Eigenvalues --- 0.04865 0.05111 0.05473 0.05547 0.05582 Eigenvalues --- 0.05762 0.06044 0.06541 0.06686 0.07182 Eigenvalues --- 0.07412 0.08494 0.08586 0.09887 0.12618 Eigenvalues --- 0.15080 0.15528 0.15824 0.15910 0.15954 Eigenvalues --- 0.15996 0.16000 0.16002 0.16005 0.16016 Eigenvalues --- 0.16019 0.16119 0.16206 0.16937 0.18528 Eigenvalues --- 0.19029 0.19241 0.20808 0.22005 0.22090 Eigenvalues --- 0.22434 0.22928 0.22996 0.23371 0.23795 Eigenvalues --- 0.23980 0.24537 0.24791 0.24838 0.24981 Eigenvalues --- 0.25071 0.25142 0.25817 0.26285 0.26561 Eigenvalues --- 0.27390 0.29252 0.29471 0.29567 0.31099 Eigenvalues --- 0.32510 0.33513 0.34399 0.34470 0.34521 Eigenvalues --- 0.34576 0.34695 0.34802 0.35294 0.35357 Eigenvalues --- 0.35416 0.35439 0.35477 0.35492 0.35603 Eigenvalues --- 0.35694 0.35965 0.36104 0.36353 0.37185 Eigenvalues --- 0.39666 0.40457 0.41097 0.41924 0.42348 Eigenvalues --- 0.42871 0.44314 0.45362 0.45722 0.46539 Eigenvalues --- 0.46755 0.46832 0.47502 0.47519 0.47802 Eigenvalues --- 0.47994 0.48468 0.49092 0.50974 0.51463 Eigenvalues --- 0.52379 0.53792 0.54129 0.56124 0.59214 Eigenvalues --- 0.64002 0.67426 1.26258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.41661801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99552610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 -0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.747802D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979009 6.698545 2 9 0 -1.994853 10.816560 2.790160 3 9 0 2.389848 9.347508 -0.042771 4 8 0 1.083859 8.428608 4.478996 5 7 0 1.111223 11.213432 5.091374 6 7 0 2.123738 10.940272 5.942251 7 7 0 2.684230 12.647490 4.567204 8 7 0 -0.489079 7.380168 6.492153 9 7 0 3.766022 4.200586 11.973165 10 6 0 3.039607 11.825010 5.587939 11 6 0 1.462987 12.228898 4.281317 12 6 0 -0.109881 10.438926 5.113591 13 6 0 -0.053388 9.196322 4.181821 14 6 0 -1.352375 8.343996 4.379156 15 6 0 -1.368982 7.118757 3.455545 16 6 0 -1.474971 7.895324 5.809772 17 6 0 -2.183591 7.277623 8.053904 18 6 0 -0.863879 7.030633 7.772015 19 6 0 2.981160 4.682673 11.262831 20 6 0 0.123824 6.434242 8.682001 21 6 0 -0.110440 6.363673 10.063706 22 6 0 0.820122 5.787957 10.913042 23 6 0 2.016452 5.274530 10.390344 24 6 0 2.266086 5.346444 9.012746 25 6 0 1.325733 5.921561 8.172211 26 6 0 0.070942 9.646302 2.730033 27 6 0 1.187489 9.285898 1.973623 28 6 0 1.301709 9.710965 0.658684 29 6 0 0.337324 10.494430 0.043742 30 6 0 -0.781230 10.861123 0.785598 31 6 0 -0.893298 10.436210 2.099748 32 1 0 3.996165 11.881735 6.090275 33 1 0 0.807170 12.628760 3.520595 34 1 0 0.900366 7.982365 5.329519 35 1 0 -2.211016 8.978554 4.143421 36 1 0 -2.733788 7.069898 8.960446 37 1 0 -1.020543 6.777217 10.485570 38 1 0 0.630986 5.740815 11.980028 39 1 0 3.191155 4.949475 8.608510 40 1 0 1.514323 5.970447 7.105668 41 1 0 1.960581 8.673582 2.420553 42 1 0 0.460204 10.807768 -0.986857 43 1 0 -1.568152 11.472149 0.357352 44 1 0 -0.941383 11.088191 4.835024 45 1 0 -0.252765 10.114984 6.145850 46 1 0 -0.488809 6.497083 3.635189 47 1 0 -2.263941 6.518205 3.637247 48 1 0 -1.370874 7.426658 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926377 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795452 0.000000 5 N 5.446429 3.885975 5.610347 2.851491 0.000000 6 N 5.936386 5.187849 6.199049 3.087219 1.350480 7 N 7.632561 5.329542 5.677007 4.513085 2.192174 8 N 2.556075 5.270759 7.407015 2.761551 4.383727 9 N 9.349360 12.699858 13.144101 9.012921 10.177771 10 C 7.217038 5.847250 6.185879 4.073113 2.083092 11 C 6.596621 4.021803 5.278183 3.824267 1.345771 12 C 4.088695 3.015636 5.833345 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879176 2.439746 3.848407 15 C 3.715606 3.808963 5.597710 2.963037 5.059023 16 C 1.737351 4.233433 7.162257 2.933081 4.267826 17 C 1.714705 6.345605 9.526642 4.978048 5.926464 18 C 2.543279 6.358555 8.776419 4.073327 5.346277 19 C 8.189046 11.583240 12.244467 7.978233 9.177929 20 C 3.982950 7.642467 9.473311 4.750201 6.058731 21 C 4.699424 8.734054 10.830309 6.072833 7.052426 22 C 6.073968 9.959525 11.626017 6.959852 7.963186 23 C 6.764815 10.225824 11.206180 6.764760 8.010561 24 C 6.297196 9.316564 9.900820 5.608234 7.150694 25 C 4.981853 7.997111 8.964116 4.470305 6.127109 26 C 5.267685 2.375001 3.626988 2.359587 3.018942 27 C 6.424919 3.624495 2.348469 2.650015 3.666275 28 C 7.595266 4.078340 1.344689 4.035676 4.684275 29 C 7.843592 3.617407 2.352822 4.949385 5.156983 30 C 6.931108 2.343744 3.610120 4.799675 4.716482 31 C 5.610749 1.354533 4.068748 3.687877 3.684020 32 H 8.004065 6.922258 6.827651 4.796022 3.125272 33 H 6.778795 3.415983 5.095985 4.316986 2.136106 34 H 4.101051 4.781559 5.739658 0.977851 3.246686 35 H 2.845503 2.292664 6.231235 3.357268 4.114677 36 H 2.448742 7.256441 10.606464 6.041848 6.850016 37 H 4.423623 8.745565 11.361476 6.575297 7.302177 38 H 6.770360 10.821825 12.674759 7.980903 8.811000 39 H 7.122470 9.755541 9.738042 5.796375 7.478872 40 H 4.926282 7.377177 7.954324 3.623156 5.631054 41 H 6.561191 4.513804 2.589675 2.250742 3.782265 42 H 8.877063 4.504802 2.597535 5.993738 6.126441 43 H 7.373272 2.555470 4.509985 5.769250 5.445819 44 H 4.151684 2.316258 6.157919 3.361806 2.072340 45 H 3.496628 3.845483 6.772847 2.721917 2.044253 46 H 4.208789 4.651895 5.471652 2.629845 5.188884 47 H 3.463752 4.389285 6.573070 3.945371 5.962497 48 H 4.611293 3.468070 4.882076 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443602 0.000000 9 N 9.191974 11.285775 7.632635 0.000000 10 C 1.321785 1.358185 5.746812 9.971491 0.000000 11 C 2.203600 1.322266 5.675256 11.354395 2.087132 12 C 2.434560 3.603242 3.376422 10.049540 3.473545 13 C 3.298539 4.421950 2.970838 10.012508 4.295788 14 C 4.611646 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172310 10.365029 6.792024 16 C 4.715927 6.436304 1.304995 8.894184 5.989412 17 C 6.035491 8.042900 2.306719 7.760583 7.351293 18 C 5.249683 7.376244 1.378657 6.862566 6.556939 19 C 8.258407 10.409511 6.486788 1.163181 9.122544 20 C 5.640052 7.879828 2.462897 5.393198 6.865522 21 C 6.551580 8.803867 3.732643 4.832384 7.731849 22 C 7.276985 9.528785 4.877848 3.510261 8.350380 23 C 7.204004 9.418887 5.089921 2.592233 8.186497 24 C 6.382720 8.558211 4.252101 3.510965 7.368817 25 C 5.549503 7.751110 2.871179 4.833634 6.668323 26 C 4.025752 4.383104 4.427475 11.346582 4.661263 27 C 4.400401 4.501911 5.182644 11.510868 4.789647 28 C 5.486622 5.080460 6.532143 12.823985 5.637999 29 C 6.179197 5.532210 7.208577 13.916881 6.309588 30 C 5.919137 5.431489 6.690827 13.791371 6.212114 31 C 4.911356 4.876147 5.366192 12.572853 5.437277 32 H 2.101011 2.151116 6.367340 9.677882 1.081925 33 H 3.232455 2.149209 6.169128 12.297759 3.147015 34 H 3.259033 5.052395 1.909166 8.164059 4.405571 35 H 5.086671 6.132220 3.322114 10.948006 6.144753 36 H 6.905422 8.931128 3.350740 7.717315 8.204694 37 H 6.918040 9.122089 4.073498 5.635882 8.121073 38 H 8.106627 10.337695 5.835992 3.492965 9.147551 39 H 6.643641 8.709109 4.891969 3.494597 7.511312 40 H 5.140436 7.238466 2.525338 5.647573 6.237460 41 H 4.191284 4.574246 4.924599 10.701387 4.596535 42 H 7.127233 6.259270 8.281616 14.917958 7.135548 43 H 6.715955 6.098117 7.452817 14.705650 6.979613 44 H 3.262331 3.955783 4.086574 10.979609 4.118018 45 H 2.523949 4.187082 2.766765 9.224335 3.751689 46 H 5.647111 6.983147 2.990331 9.638430 6.682048 47 H 6.642247 7.932046 3.470390 10.546058 7.752097 48 H 6.087277 6.954633 4.179379 11.327155 6.993958 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798781 2.543997 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969520 2.522641 1.504327 2.481264 17 C 7.214226 4.789524 4.817904 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391915 8.972299 8.928730 8.920191 9.263475 20 C 7.398473 5.368953 5.283191 4.933639 5.478400 21 C 8.385258 6.411811 6.528685 6.146397 6.769185 22 C 9.267079 7.491998 7.595347 7.344708 7.885268 23 C 9.273067 7.683515 7.629578 7.543540 7.934341 24 C 8.390445 6.839737 6.598437 6.599147 6.872940 25 C 7.412178 5.641163 5.343150 5.237148 5.562527 26 C 3.318745 2.518393 1.525001 2.537999 2.998039 27 C 3.750013 3.587764 2.534549 3.622799 3.664442 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715140 5.089838 4.354474 5.125940 5.093825 30 C 4.373485 4.400056 3.851707 4.424454 4.634585 31 C 3.677642 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642811 33 H 1.081057 2.859020 3.599919 4.874420 5.924526 34 H 4.410024 2.664943 1.923682 2.471601 3.067171 35 H 4.907346 2.736546 2.168929 1.093389 2.154307 36 H 8.131571 5.747480 5.877200 4.951752 5.671774 37 H 8.624471 6.564722 6.820903 6.312939 7.046936 38 H 10.102356 8.352789 8.556923 8.275477 8.863713 39 H 8.642984 7.296943 6.939622 7.074877 7.214824 40 H 6.866426 5.154970 4.627404 4.613627 4.791186 41 H 4.043552 3.828278 2.726058 3.862697 3.817680 42 H 5.547868 6.138120 5.438361 6.176545 6.057199 43 H 5.015772 5.080937 4.701113 5.099687 5.347008 44 H 2.718234 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732536 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291532 6.763583 27 C 4.872210 7.236516 6.551006 10.521233 7.366523 28 C 6.127006 8.529815 7.904013 11.855472 8.746310 29 C 6.579276 8.992528 8.553770 12.908694 9.547263 30 C 5.875335 8.224133 7.968030 12.731899 9.097779 31 C 4.534173 6.862471 6.616150 11.492464 7.770222 32 H 6.775211 7.952551 7.069757 8.922559 7.168489 33 H 5.731834 7.624317 7.225373 11.305254 8.091918 34 H 2.424963 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270167 9.754733 6.898844 42 H 7.643389 10.059172 9.630046 13.925763 10.617330 43 H 6.521598 8.786907 8.671810 13.628012 9.876389 44 H 3.380717 5.140495 5.009561 9.886036 6.131324 45 H 2.556096 3.926751 3.539929 8.133374 4.485727 46 H 2.767020 4.796517 4.187921 8.574013 5.084248 47 H 2.690501 4.482190 4.395345 9.435561 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077980 9.032042 7.923379 6.713084 27 C 8.699050 9.606443 9.360526 8.138300 7.054103 28 C 10.082310 10.989712 10.719050 9.474673 8.415061 29 C 10.847273 11.854352 11.709783 10.519740 9.378704 30 C 10.332488 11.439688 11.458106 10.362615 9.132394 31 C 8.979035 10.110203 10.190367 9.147512 7.885491 32 H 7.943637 8.395263 8.128039 7.365055 6.854876 33 H 9.105253 10.071992 10.136100 9.237115 8.178812 34 H 5.104353 5.999799 5.847219 4.730690 3.536770 35 H 6.804395 8.074370 8.403292 7.546323 6.171300 36 H 2.932216 4.252797 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248793 9.041561 8.664539 7.390547 6.407668 42 H 11.924369 12.920357 12.746739 11.536002 10.416942 43 H 11.065024 12.224421 12.325616 11.275704 10.012773 44 H 7.095819 8.254555 8.567907 7.791590 6.555203 45 H 5.426066 6.526895 6.826059 6.107592 4.917580 46 H 6.441024 7.428546 7.307742 6.150735 4.920199 47 H 6.779441 7.936113 8.091527 7.126722 5.814434 48 H 7.832109 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629899 5.619062 6.440072 7.202243 7.211433 33 H 3.172078 3.703039 4.116872 4.106657 3.623226 34 H 3.195929 3.611603 4.996583 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312808 9.601027 10.033283 9.220305 37 H 8.340944 9.144514 10.515105 11.166614 10.527346 38 H 10.056286 10.630402 12.016022 12.851382 12.390608 39 H 8.145699 8.175633 9.457354 10.594628 10.579480 40 H 5.894187 6.118572 7.456560 8.468917 8.314539 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994400 4.058948 45 H 3.462984 4.491013 5.717396 6.142305 5.437675 46 H 3.324186 3.653528 4.732290 5.436890 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402895 48 H 2.666444 3.192165 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474620 0.000000 33 H 3.117318 4.163051 0.000000 34 H 4.435089 5.036646 4.986972 0.000000 35 H 2.835092 7.123748 4.777171 3.475618 0.000000 36 H 7.860576 8.756936 8.545837 5.217596 5.207685 37 H 9.150215 8.398933 9.278576 5.632684 6.818061 38 H 11.044914 9.150110 10.910401 7.023274 8.942725 39 H 9.441982 7.419284 9.515340 5.019753 8.084179 40 H 7.127336 6.491062 7.595127 2.753082 5.630432 41 H 3.369629 5.282301 4.264257 3.172368 4.523660 42 H 3.390745 7.983873 4.873758 6.933488 6.066399 43 H 2.136478 7.999737 4.121409 6.557029 4.578822 44 H 2.812317 5.156040 2.675541 3.644547 2.557508 45 H 4.109065 4.601946 3.786093 2.558159 3.022572 46 H 4.247107 7.425423 6.268186 2.647003 3.063004 47 H 4.426436 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887867 5.748528 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312331 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302778 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208478 8.804987 10.087244 7.326261 5.427373 42 H 11.096040 12.249675 13.922762 11.569303 9.486823 43 H 9.734051 11.176899 13.144238 11.544605 9.236349 44 H 6.031459 7.107702 9.061890 8.306679 6.113724 45 H 4.832182 5.528412 7.345203 6.678905 4.606630 46 H 5.807445 6.876695 8.453533 6.377394 4.041547 47 H 5.372296 6.965103 8.864927 7.545360 5.158029 48 H 6.703050 8.112080 9.924216 8.087384 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994780 4.537600 0.000000 45 H 4.566660 7.201652 6.089241 1.771889 0.000000 46 H 3.494567 6.391083 6.054789 4.766833 4.410028 47 H 4.896181 6.870492 5.981922 4.905975 4.824390 48 H 3.557189 5.128727 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845866964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000015 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2422 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3108 758. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000049 0.000000634 0.000000237 2 9 0.000000320 0.000001041 0.000000630 3 9 -0.000000357 0.000000424 -0.000000083 4 8 -0.000000139 -0.000000021 -0.000000150 5 7 0.000000677 0.000000006 0.000000288 6 7 0.000000762 -0.000000626 0.000000325 7 7 0.000000781 -0.000000436 0.000000353 8 7 -0.000000232 0.000000019 -0.000000067 9 7 -0.000000428 -0.000001997 -0.000001095 10 6 0.000000814 -0.000000794 0.000000337 11 6 0.000000855 -0.000000035 0.000000525 12 6 0.000000454 0.000000085 0.000000356 13 6 0.000000108 0.000000390 0.000000143 14 6 -0.000000158 0.000000567 0.000000158 15 6 -0.000000551 0.000000779 -0.000000058 16 6 -0.000000105 0.000000422 0.000000051 17 6 0.000000003 0.000000217 -0.000000006 18 6 -0.000000118 -0.000000136 -0.000000046 19 6 -0.000000369 -0.000001673 -0.000000932 20 6 -0.000000213 -0.000000479 -0.000000337 21 6 -0.000000054 -0.000000668 -0.000000382 22 6 -0.000000071 -0.000001071 -0.000000546 23 6 -0.000000380 -0.000001245 -0.000000729 24 6 -0.000000483 -0.000001096 -0.000000756 25 6 -0.000000377 -0.000000745 -0.000000508 26 6 0.000000024 0.000000530 0.000000216 27 6 -0.000000149 0.000000377 0.000000023 28 6 -0.000000208 0.000000557 0.000000155 29 6 -0.000000039 0.000000939 0.000000310 30 6 0.000000109 0.000001090 0.000000505 31 6 0.000000098 0.000000902 0.000000483 32 1 0.000000948 -0.000001036 0.000000207 33 1 0.000000880 0.000000195 0.000000703 34 1 -0.000000167 -0.000000140 -0.000000093 35 1 -0.000000024 0.000000894 0.000000332 36 1 0.000000005 0.000000168 0.000000090 37 1 0.000000067 -0.000000495 -0.000000156 38 1 -0.000000026 -0.000001187 -0.000000513 39 1 -0.000000595 -0.000001278 -0.000000900 40 1 -0.000000491 -0.000000589 -0.000000571 41 1 -0.000000291 0.000000120 -0.000000151 42 1 -0.000000085 0.000001072 0.000000377 43 1 0.000000215 0.000001363 0.000000704 44 1 0.000000585 0.000000437 0.000000548 45 1 0.000000471 0.000000054 0.000000367 46 1 -0.000000710 0.000000530 -0.000000265 47 1 -0.000000709 0.000000970 -0.000000075 48 1 -0.000000596 0.000000964 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001997 RMS 0.000000585 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 0.000000028 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= -8.19D-12 DEPred=-6.75D-12 R= 1.21D+00 Trust test= 1.21D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00200 0.00264 0.00304 0.00401 0.00485 Eigenvalues --- 0.00809 0.00952 0.01231 0.01445 0.01628 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02187 Eigenvalues --- 0.02195 0.02202 0.02208 0.02229 0.02234 Eigenvalues --- 0.02253 0.02261 0.02273 0.02298 0.02405 Eigenvalues --- 0.02487 0.02490 0.03088 0.04628 0.04643 Eigenvalues --- 0.04885 0.05108 0.05467 0.05544 0.05583 Eigenvalues --- 0.05742 0.06052 0.06567 0.06686 0.07180 Eigenvalues --- 0.07410 0.08494 0.08592 0.09892 0.12610 Eigenvalues --- 0.15024 0.15538 0.15827 0.15907 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16005 0.16016 Eigenvalues --- 0.16018 0.16116 0.16205 0.16927 0.18530 Eigenvalues --- 0.19056 0.19238 0.20777 0.22011 0.22101 Eigenvalues --- 0.22462 0.22952 0.23000 0.23363 0.23792 Eigenvalues --- 0.23980 0.24546 0.24790 0.24837 0.24980 Eigenvalues --- 0.25074 0.25142 0.25814 0.26292 0.26557 Eigenvalues --- 0.27383 0.29251 0.29468 0.29557 0.31090 Eigenvalues --- 0.32488 0.33505 0.34413 0.34473 0.34522 Eigenvalues --- 0.34587 0.34694 0.34803 0.35298 0.35363 Eigenvalues --- 0.35416 0.35438 0.35478 0.35492 0.35611 Eigenvalues --- 0.35695 0.35964 0.36092 0.36355 0.37182 Eigenvalues --- 0.39663 0.40452 0.41099 0.41924 0.42350 Eigenvalues --- 0.42876 0.44318 0.45361 0.45758 0.46541 Eigenvalues --- 0.46753 0.46830 0.47492 0.47542 0.47804 Eigenvalues --- 0.47992 0.48451 0.49077 0.50961 0.51490 Eigenvalues --- 0.52428 0.53810 0.54137 0.56110 0.59211 Eigenvalues --- 0.63949 0.67469 1.26259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.29510355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00159666D-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 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 -0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 0.00000 0.00000 -0.00000 -0.00000 2.84277 R25 2.06621 0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 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2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 0.00000 0.00000 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3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.595777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979012 6.698544 2 9 0 -1.994852 10.816556 2.790161 3 9 0 2.389855 9.347516 -0.042768 4 8 0 1.083863 8.428607 4.478996 5 7 0 1.111218 11.213436 5.091373 6 7 0 2.123742 10.940274 5.942239 7 7 0 2.684210 12.647512 4.567205 8 7 0 -0.489077 7.380163 6.492151 9 7 0 3.766014 4.200574 11.973166 10 6 0 3.039602 11.825023 5.587928 11 6 0 1.462966 12.228913 4.281324 12 6 0 -0.109882 10.438922 5.113593 13 6 0 -0.053385 9.196320 4.181821 14 6 0 -1.352371 8.343991 4.379154 15 6 0 -1.368974 7.118752 3.455544 16 6 0 -1.474968 7.895320 5.809770 17 6 0 -2.183588 7.277627 8.053904 18 6 0 -0.863877 7.030632 7.772014 19 6 0 2.981155 4.682663 11.262832 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110428 6.363698 10.063709 22 6 0 0.820132 5.787979 10.913045 23 6 0 2.016448 5.274523 10.390345 24 6 0 2.266071 5.346411 9.012743 25 6 0 1.325720 5.921531 8.172208 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187494 9.285901 1.973625 28 6 0 1.301714 9.710970 0.658686 29 6 0 0.337328 10.494433 0.043744 30 6 0 -0.781228 10.861123 0.785599 31 6 0 -0.893295 10.436209 2.099749 32 1 0 3.996164 11.881749 6.090256 33 1 0 0.807140 12.628780 3.520612 34 1 0 0.900370 7.982362 5.329519 35 1 0 -2.211012 8.978547 4.143418 36 1 0 -2.733785 7.069903 8.960447 37 1 0 -1.020520 6.777266 10.485575 38 1 0 0.631006 5.740858 11.980034 39 1 0 3.191129 4.949419 8.608505 40 1 0 1.514300 5.970397 7.105662 41 1 0 1.960587 8.673586 2.420555 42 1 0 0.460208 10.807773 -0.986854 43 1 0 -1.568150 11.472147 0.357353 44 1 0 -0.941388 11.088183 4.835028 45 1 0 -0.252762 10.114979 6.145852 46 1 0 -0.488800 6.497080 3.635190 47 1 0 -2.263933 6.518199 3.637244 48 1 0 -1.370863 7.426653 2.407120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926371 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246522 4.795453 0.000000 5 N 5.446423 3.885970 5.610345 2.851495 0.000000 6 N 5.936388 5.187844 6.199032 3.087216 1.350480 7 N 7.632554 5.329531 5.677012 4.513097 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383732 9 N 9.349359 12.699858 13.144105 9.012923 10.177783 10 C 7.217037 5.847242 6.185867 4.073118 2.083091 11 C 6.596611 4.021795 5.278195 3.824280 1.345771 12 C 4.088687 3.015636 5.833345 2.422624 1.446184 13 C 4.036795 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848407 15 C 3.715610 3.808965 5.597711 2.963036 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267827 17 C 1.714705 6.345600 9.526643 4.978048 5.926460 18 C 2.543279 6.358553 8.776420 4.073327 5.346278 19 C 8.189045 11.583240 12.244472 7.978235 9.177939 20 C 3.982950 7.642465 9.473313 4.750202 6.058735 21 C 4.699424 8.734043 10.830304 6.072825 7.052412 22 C 6.073968 9.959517 11.626013 6.959846 7.963176 23 C 6.764815 10.225823 11.206184 6.764762 8.010570 24 C 6.297195 9.316571 9.900831 5.608245 7.150721 25 C 4.981851 7.997118 8.964128 4.470317 6.127137 26 C 5.267683 2.375001 3.626988 2.359587 3.018940 27 C 6.424918 3.624495 2.348469 2.650015 3.666274 28 C 7.595265 4.078340 1.344689 4.035676 4.684272 29 C 7.843590 3.617407 2.352822 4.949386 5.156979 30 C 6.931104 2.343744 3.610120 4.799675 4.716477 31 C 5.610745 1.354533 4.068748 3.687877 3.684015 32 H 8.004068 6.922250 6.827631 4.796024 3.125272 33 H 6.778779 3.415973 5.096014 4.317004 2.136106 34 H 4.101051 4.781559 5.739659 0.977851 3.246692 35 H 2.845502 2.292663 6.231234 3.357268 4.114676 36 H 2.448743 7.256436 10.606465 6.041847 6.850011 37 H 4.423625 8.745547 11.361463 6.575282 7.302145 38 H 6.770361 10.821812 12.674751 7.980892 8.810980 39 H 7.122468 9.755554 9.738061 5.796392 7.478915 40 H 4.926279 7.377192 7.954344 3.623182 5.631101 41 H 6.561191 4.513805 2.589674 2.250742 3.782265 42 H 8.877061 4.504802 2.597535 5.993739 6.126436 43 H 7.373268 2.555470 4.509985 5.769251 5.445813 44 H 4.151671 2.316258 6.157921 3.361806 2.072340 45 H 3.496623 3.845485 6.772846 2.721916 2.044254 46 H 4.208793 4.651897 5.471656 2.629843 5.188886 47 H 3.463759 4.389285 6.573071 3.945369 5.962498 48 H 4.611297 3.468073 4.882077 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450126 6.443612 0.000000 9 N 9.191991 11.285802 7.632635 0.000000 10 C 1.321785 1.358185 5.746824 9.971518 0.000000 11 C 2.203600 1.322266 5.675263 11.354413 2.087132 12 C 2.434560 3.603242 3.376422 10.049542 3.473545 13 C 3.298535 4.421953 2.970838 10.012509 4.295787 14 C 4.611646 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172308 10.365025 6.792024 16 C 4.715931 6.436307 1.304995 8.894183 5.989417 17 C 6.035496 8.042897 2.306719 7.760582 7.351297 18 C 5.249691 7.376250 1.378657 6.862565 6.556948 19 C 8.258424 10.409535 6.486787 1.163181 9.122569 20 C 5.640063 7.879839 2.462897 5.393198 6.865536 21 C 6.551572 8.803856 3.732640 4.832384 7.731842 22 C 7.276981 9.528780 4.877846 3.510261 8.350378 23 C 7.204019 9.418908 5.089920 2.592233 8.186520 24 C 6.382755 8.558255 4.252102 3.510965 7.368862 25 C 5.549539 7.751152 2.871182 4.833634 6.668367 26 C 4.025742 4.383104 4.427476 11.346584 4.661255 27 C 4.400388 4.501915 5.182646 11.510871 4.789638 28 C 5.486606 5.080462 6.532144 12.823989 5.637987 29 C 6.179182 5.532206 7.208577 13.916884 6.309574 30 C 5.919125 5.431480 6.690827 13.791373 6.212101 31 C 4.911347 4.876140 5.366191 12.572855 5.437267 32 H 2.101011 2.151116 6.367353 9.677916 1.081925 33 H 3.232455 2.149209 6.169133 12.297774 3.147015 34 H 3.259035 5.052408 1.909168 8.164060 4.405580 35 H 5.086672 6.132218 3.322114 10.948006 6.144752 36 H 6.905427 8.931123 3.350740 7.717313 8.204697 37 H 6.918014 9.122056 4.073493 5.635883 8.121046 38 H 8.106612 10.337676 5.835989 3.492965 9.147536 39 H 6.643692 8.709174 4.891972 3.494596 7.511377 40 H 5.140492 7.238530 2.525343 5.647573 6.237525 41 H 4.191271 4.574256 4.924601 10.701391 4.596529 42 H 7.127218 6.259265 8.281617 14.917961 7.135533 43 H 6.715944 6.098106 7.452817 14.705652 6.979599 44 H 3.262333 3.955780 4.086570 10.979609 4.118018 45 H 2.523954 4.187081 2.766765 9.224334 3.751691 46 H 5.647108 6.983155 2.990328 9.638424 6.682049 47 H 6.642247 7.932050 3.470387 10.546053 7.752098 48 H 6.087271 6.954635 4.179377 11.327150 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900470 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969517 2.522640 1.504326 2.481264 17 C 7.214219 4.789517 4.817902 3.915590 4.672661 18 C 6.679914 4.387728 4.270432 3.670836 4.346815 19 C 10.391931 8.972300 8.928731 8.920190 9.263471 20 C 7.398479 5.368951 5.283191 4.933639 5.478399 21 C 8.385243 6.411794 6.528676 6.146394 6.769187 22 C 9.267070 7.491985 7.595340 7.344705 7.885269 23 C 9.273080 7.683515 7.629578 7.543539 7.934338 24 C 8.390479 6.839751 6.598446 6.599148 6.872933 25 C 7.412212 5.641179 5.343160 5.237150 5.562520 26 C 3.318750 2.518393 1.525001 2.537999 2.998040 27 C 3.750025 3.587764 2.534549 3.622800 3.664444 28 C 4.414697 4.729558 3.809677 4.770186 4.655596 29 C 4.715143 5.089838 4.354474 5.125940 5.093827 30 C 4.373483 4.400056 3.851707 4.424454 4.634586 31 C 3.677639 3.114001 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220393 6.637049 7.642810 33 H 1.081057 2.859019 3.599928 4.874422 5.924534 34 H 4.410037 2.664943 1.923682 2.471600 3.067169 35 H 4.907343 2.736546 2.168929 1.093389 2.154307 36 H 8.131562 5.747473 5.877198 4.951753 5.671777 37 H 8.624435 6.564692 6.820886 6.312934 7.046940 38 H 10.102334 8.352768 8.556911 8.275474 8.863715 39 H 8.643037 7.296967 6.939638 7.074880 7.214815 40 H 6.866480 5.155000 4.627425 4.613631 4.791174 41 H 4.043568 3.828278 2.726058 3.862698 3.817681 42 H 5.547871 6.138120 5.438361 6.176545 6.057201 43 H 5.015766 5.080937 4.701112 5.099686 5.347009 44 H 2.718230 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089400 4.226982 2.788241 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161827 3.764071 2.486885 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291534 6.763583 27 C 4.872210 7.236516 6.551007 10.521235 7.366524 28 C 6.127007 8.529815 7.904014 11.855475 8.746311 29 C 6.579275 8.992527 8.553770 12.908696 9.547263 30 C 5.875334 8.224130 7.968029 12.731901 9.097778 31 C 4.534172 6.862468 6.616148 11.492465 7.770221 32 H 6.775217 7.952559 7.069770 8.922591 7.168508 33 H 5.731832 7.624305 7.225370 11.305268 8.091920 34 H 2.424963 4.174892 3.159769 7.100837 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940668 37 H 4.829050 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187384 5.883513 4.634031 2.675948 3.408586 40 H 3.784229 4.035144 2.687722 4.592601 2.152537 41 H 4.888304 7.131446 6.270169 9.754737 6.898846 42 H 7.643389 10.059170 9.630046 13.925766 10.617330 43 H 6.521597 8.786903 8.671808 13.628013 9.876388 44 H 3.380710 5.140483 5.009552 9.886035 6.131318 45 H 2.556096 3.926744 3.539924 8.133373 4.485723 46 H 2.767021 4.796519 4.187920 8.574008 5.084246 47 H 2.690502 4.482196 4.395346 9.435556 5.581936 48 H 3.436352 5.706918 5.403329 10.241737 6.526339 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077974 9.032043 7.923388 6.713094 27 C 8.699043 9.606438 9.360529 8.138311 7.054114 28 C 10.082303 10.989707 10.719052 9.474684 8.415071 29 C 10.847266 11.854346 11.709785 10.519750 9.378714 30 C 10.332480 11.439681 11.458107 10.362624 9.132403 31 C 8.979025 10.110196 10.190367 9.147521 7.885499 32 H 7.943634 8.395266 8.128067 7.365107 6.854925 33 H 9.105235 10.071980 10.136111 9.237147 8.178841 34 H 5.104346 5.999793 5.847220 4.730700 3.536782 35 H 6.804392 8.074368 8.403292 7.546325 6.171302 36 H 2.932220 4.252798 5.275671 5.288830 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248788 9.041557 8.664542 7.390559 6.407681 42 H 11.924361 12.920351 12.746741 11.536012 10.416952 43 H 11.065015 12.224413 12.325616 11.275712 10.012780 44 H 7.095799 8.254538 8.567904 7.791601 6.555214 45 H 5.426046 6.526880 6.826057 6.107604 4.917594 46 H 6.441026 7.428546 7.307737 6.150726 4.920190 47 H 6.779448 7.936118 8.091524 7.126711 5.814423 48 H 7.832109 8.935126 8.935179 7.822337 6.540122 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629889 5.619049 6.440054 7.202224 7.211417 33 H 3.172092 3.703063 4.116897 4.106674 3.623233 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059572 4.106497 36 H 7.302219 8.312808 9.601027 10.033282 9.220302 37 H 8.340928 9.144500 10.515091 11.166598 10.527330 38 H 10.056275 10.630392 12.016013 12.851372 12.390597 39 H 8.145716 8.175651 9.457372 10.594645 10.579495 40 H 5.894207 6.118593 7.456579 8.468935 8.314556 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744966 3.995997 4.936603 4.994403 4.058951 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324188 3.653531 4.732294 5.436893 5.220206 47 H 4.007458 4.726537 5.637324 5.957368 5.402895 48 H 2.666445 3.192165 3.926550 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474608 0.000000 33 H 3.117322 4.163051 0.000000 34 H 4.435089 5.036654 4.986986 0.000000 35 H 2.835090 7.123749 4.777167 3.475618 0.000000 36 H 7.860573 8.756944 8.545821 5.217595 5.207686 37 H 9.150198 8.398910 9.278537 5.632671 6.818055 38 H 11.044902 9.150099 10.910376 7.023265 8.942721 39 H 9.441997 7.419357 9.515390 5.019768 8.084183 40 H 7.127353 6.491131 7.595177 2.753107 5.630436 41 H 3.369629 5.282290 4.264284 3.172369 4.523660 42 H 3.390745 7.983853 4.873775 6.933489 6.066397 43 H 2.136478 7.999721 4.121408 6.557029 4.578820 44 H 2.812319 5.156041 2.675533 3.644546 2.557505 45 H 4.109066 4.601949 3.786089 2.558157 3.022576 46 H 4.247109 7.425423 6.268200 2.646999 3.063004 47 H 4.426436 8.600799 6.839904 3.875613 2.512435 48 H 3.062675 7.887861 5.748538 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312343 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302771 4.960081 4.306718 0.000000 40 H 4.763966 4.301181 4.959073 2.472386 0.000000 41 H 8.208479 8.804974 10.087236 7.326280 5.427396 42 H 11.096039 12.249660 13.922751 11.569320 9.486840 43 H 9.734048 11.176882 13.144226 11.544619 9.236364 44 H 6.031446 7.107668 9.061866 8.306699 6.113748 45 H 4.832174 5.528379 7.345179 6.678927 4.606659 46 H 5.807448 6.876700 8.453535 6.377381 4.041531 47 H 5.372303 6.965115 8.864935 7.545344 5.158008 48 H 6.703054 8.112082 9.924217 8.087376 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994782 4.537602 0.000000 45 H 4.566658 7.201652 6.089242 1.771889 0.000000 46 H 3.494570 6.391087 6.054792 4.766831 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824392 48 H 3.557188 5.128729 4.539437 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843958193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000013 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1330. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2274 261. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1330. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1616 1397. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000033 0.000000610 0.000000270 2 9 0.000000321 0.000001049 0.000000624 3 9 -0.000000348 0.000000412 -0.000000077 4 8 -0.000000104 -0.000000026 -0.000000106 5 7 0.000000633 -0.000000190 0.000000436 6 7 0.000000603 -0.000000455 0.000000189 7 7 0.000001069 -0.000000419 0.000000450 8 7 -0.000000161 0.000000059 -0.000000164 9 7 -0.000000393 -0.000002014 -0.000001068 10 6 0.000000853 -0.000000730 0.000000299 11 6 0.000000782 -0.000000159 0.000000544 12 6 0.000000492 0.000000205 0.000000363 13 6 0.000000003 0.000000321 0.000000170 14 6 -0.000000158 0.000000602 0.000000134 15 6 -0.000000585 0.000000790 -0.000000063 16 6 -0.000000166 0.000000400 0.000000102 17 6 -0.000000089 0.000000215 0.000000054 18 6 -0.000000151 -0.000000088 -0.000000151 19 6 -0.000000586 -0.000001538 -0.000001116 20 6 -0.000000195 -0.000000496 -0.000000380 21 6 -0.000000069 -0.000000707 -0.000000233 22 6 -0.000000033 -0.000001115 -0.000000553 23 6 -0.000000217 -0.000001333 -0.000000669 24 6 -0.000000444 -0.000001108 -0.000000590 25 6 -0.000000328 -0.000000719 -0.000000559 26 6 0.000000007 0.000000525 0.000000213 27 6 -0.000000177 0.000000374 0.000000065 28 6 -0.000000214 0.000000598 0.000000079 29 6 -0.000000053 0.000000917 0.000000342 30 6 0.000000105 0.000001081 0.000000550 31 6 0.000000132 0.000000903 0.000000433 32 1 0.000000920 -0.000001036 0.000000193 33 1 0.000000841 0.000000229 0.000000631 34 1 -0.000000150 -0.000000124 -0.000000139 35 1 -0.000000012 0.000000877 0.000000349 36 1 -0.000000028 0.000000185 0.000000066 37 1 0.000000059 -0.000000535 -0.000000160 38 1 -0.000000059 -0.000001199 -0.000000537 39 1 -0.000000602 -0.000001237 -0.000000921 40 1 -0.000000472 -0.000000571 -0.000000563 41 1 -0.000000275 0.000000101 -0.000000134 42 1 -0.000000086 0.000001075 0.000000379 43 1 0.000000228 0.000001361 0.000000699 44 1 0.000000594 0.000000432 0.000000596 45 1 0.000000477 0.000000027 0.000000309 46 1 -0.000000701 0.000000524 -0.000000260 47 1 -0.000000694 0.000000974 -0.000000079 48 1 -0.000000597 0.000000952 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002014 RMS 0.000000584 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 0.000000035 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= -8.64D-12 DEPred=-5.60D-12 R= 1.54D+00 Trust test= 1.54D+00 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00199 0.00253 0.00308 0.00401 0.00515 Eigenvalues --- 0.00803 0.00949 0.01218 0.01451 0.01629 Eigenvalues --- 0.01799 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02253 0.02260 0.02273 0.02298 0.02404 Eigenvalues --- 0.02488 0.02490 0.03085 0.04631 0.04643 Eigenvalues --- 0.04858 0.05112 0.05475 0.05549 0.05582 Eigenvalues --- 0.05772 0.06038 0.06537 0.06686 0.07183 Eigenvalues --- 0.07411 0.08494 0.08586 0.09884 0.12621 Eigenvalues --- 0.15088 0.15526 0.15819 0.15909 0.15954 Eigenvalues --- 0.15996 0.16000 0.16002 0.16005 0.16017 Eigenvalues --- 0.16018 0.16119 0.16205 0.16940 0.18522 Eigenvalues --- 0.19019 0.19242 0.20811 0.22002 0.22082 Eigenvalues --- 0.22419 0.22926 0.22993 0.23374 0.23793 Eigenvalues --- 0.23981 0.24533 0.24792 0.24839 0.24981 Eigenvalues --- 0.25071 0.25143 0.25818 0.26274 0.26560 Eigenvalues --- 0.27387 0.29251 0.29471 0.29567 0.31095 Eigenvalues --- 0.32511 0.33514 0.34398 0.34470 0.34521 Eigenvalues --- 0.34576 0.34695 0.34802 0.35294 0.35360 Eigenvalues --- 0.35416 0.35439 0.35477 0.35492 0.35605 Eigenvalues --- 0.35694 0.35964 0.36096 0.36351 0.37199 Eigenvalues --- 0.39659 0.40450 0.41031 0.41901 0.42353 Eigenvalues --- 0.42876 0.44307 0.45359 0.45789 0.46548 Eigenvalues --- 0.46758 0.46834 0.47504 0.47537 0.47812 Eigenvalues --- 0.47996 0.48461 0.49087 0.50968 0.51456 Eigenvalues --- 0.52380 0.53790 0.54135 0.56125 0.59221 Eigenvalues --- 0.63987 0.67461 1.26223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.48649092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98795384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 -0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84277 -0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 -0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 -0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 -0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 -0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 -0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00000 -0.00000 3.11677 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 -0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11409 0.00000 0.00000 0.00000 0.00000 -3.11409 D13 0.03885 0.00000 0.00000 0.00000 0.00000 0.03886 D14 -1.55658 -0.00000 0.00000 -0.00001 -0.00001 -1.55659 D15 2.58039 -0.00000 0.00000 -0.00002 -0.00002 2.58037 D16 0.54178 -0.00000 0.00000 -0.00002 -0.00002 0.54177 D17 1.55218 -0.00000 0.00000 -0.00002 -0.00002 1.55216 D18 -0.59404 -0.00000 0.00000 -0.00002 -0.00002 -0.59406 D19 -2.63265 -0.00000 0.00000 -0.00002 -0.00002 -2.63267 D20 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D27 -3.12397 0.00000 0.00000 0.00000 0.00000 -3.12397 D28 0.01389 -0.00000 0.00000 -0.00000 -0.00000 0.01389 D29 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92767 -0.00000 0.00000 -0.00001 -0.00001 0.92766 D31 3.04235 -0.00000 0.00000 -0.00001 -0.00001 3.04235 D32 -1.12671 -0.00000 0.00000 -0.00001 -0.00001 -1.12671 D33 3.05632 -0.00000 0.00000 -0.00001 -0.00001 3.05632 D34 -1.11217 -0.00000 0.00000 -0.00001 -0.00001 -1.11218 D35 1.00195 -0.00000 0.00000 -0.00001 -0.00001 1.00195 D36 -1.13998 -0.00000 0.00000 -0.00001 -0.00001 -1.13999 D37 0.97471 -0.00000 0.00000 -0.00001 -0.00001 0.97470 D38 3.08883 -0.00000 0.00000 -0.00000 -0.00000 3.08883 D39 -1.05738 0.00000 0.00000 -0.00000 -0.00000 -1.05738 D40 1.07234 -0.00000 0.00000 -0.00000 -0.00000 1.07234 D41 3.13638 0.00000 0.00000 -0.00000 -0.00000 3.13638 D42 3.11621 -0.00000 0.00000 -0.00000 -0.00000 3.11621 D43 -1.03726 -0.00000 0.00000 -0.00000 -0.00000 -1.03726 D44 1.02678 0.00000 0.00000 -0.00000 -0.00000 1.02678 D45 1.00881 -0.00000 0.00000 -0.00000 -0.00000 1.00880 D46 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D47 -1.08062 -0.00000 0.00000 -0.00000 -0.00000 -1.08063 D48 -0.01117 0.00000 0.00000 0.00000 0.00000 -0.01116 D49 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D50 2.07121 -0.00000 0.00000 0.00000 0.00000 2.07121 D51 -1.05718 -0.00000 0.00000 0.00000 0.00000 -1.05718 D52 -2.10988 0.00000 0.00000 0.00000 0.00000 -2.10988 D53 1.04491 0.00000 0.00000 0.00000 0.00000 1.04491 D54 1.00813 0.00000 0.00000 -0.00000 -0.00000 1.00813 D55 3.10308 0.00000 0.00000 -0.00000 -0.00000 3.10308 D56 -1.09004 0.00000 0.00000 -0.00000 -0.00000 -1.09005 D57 -1.13159 -0.00000 0.00000 -0.00000 -0.00000 -1.13159 D58 0.96336 -0.00000 0.00000 -0.00000 -0.00000 0.96336 D59 3.05342 -0.00000 0.00000 -0.00000 -0.00000 3.05342 D60 3.08706 0.00000 0.00000 -0.00000 -0.00000 3.08706 D61 -1.10117 0.00000 0.00000 -0.00000 -0.00000 -1.10117 D62 0.98889 0.00000 0.00000 -0.00000 -0.00000 0.98889 D63 2.36256 0.00000 0.00000 0.00001 0.00001 2.36257 D64 -0.80745 0.00000 0.00000 0.00001 0.00001 -0.80744 D65 -1.76950 0.00000 0.00000 0.00001 0.00001 -1.76949 D66 1.34368 0.00000 0.00000 0.00001 0.00001 1.34369 D67 0.30225 0.00000 0.00000 0.00001 0.00001 0.30226 D68 -2.86775 0.00000 0.00000 0.00000 0.00000 -2.86775 D69 -0.01287 -0.00000 0.00000 0.00000 0.00000 -0.01287 D70 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D71 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02277 0.00000 0.00000 0.00000 0.00000 -0.02276 D73 2.86924 0.00000 0.00000 0.00003 0.00003 2.86927 D74 -0.27351 0.00000 0.00000 0.00003 0.00003 -0.27348 D75 -0.28817 0.00000 0.00000 0.00003 0.00003 -0.28814 D76 2.85226 0.00000 0.00000 0.00003 0.00003 2.85230 D77 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D78 -0.02986 0.00000 0.00000 0.00000 0.00000 -0.02986 D79 -0.01006 -0.00000 0.00000 0.00000 0.00000 -0.01006 D80 3.11287 0.00000 0.00000 0.00000 0.00000 3.11288 D81 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D82 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D83 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00631 0.00000 0.00000 -0.00000 -0.00000 0.00631 D86 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D87 -3.11687 -0.00000 0.00000 -0.00000 -0.00000 -3.11687 D88 0.01531 -0.00000 0.00000 -0.00000 -0.00000 0.01531 D89 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D90 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D92 -3.13152 -0.00000 0.00000 -0.00000 -0.00000 -3.13152 D93 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D94 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D95 -0.00376 -0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13299 -0.00000 0.00000 0.00000 0.00000 -3.13299 D99 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D100 0.00486 -0.00000 0.00000 0.00000 0.00000 0.00486 D101 -3.12885 -0.00000 0.00000 0.00000 0.00000 -3.12885 D102 0.01315 -0.00000 0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.142897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979010 6.698546 2 9 0 -1.994853 10.816562 2.790160 3 9 0 2.389845 9.347503 -0.042773 4 8 0 1.083859 8.428610 4.478996 5 7 0 1.111225 11.213432 5.091372 6 7 0 2.123737 10.940274 5.942254 7 7 0 2.684237 12.647485 4.567201 8 7 0 -0.489079 7.380170 6.492154 9 7 0 3.766022 4.200586 11.973165 10 6 0 3.039609 11.825009 5.587940 11 6 0 1.462993 12.228893 4.281312 12 6 0 -0.109880 10.438928 5.113591 13 6 0 -0.053389 9.196323 4.181821 14 6 0 -1.352375 8.343998 4.379157 15 6 0 -1.368984 7.118759 3.455547 16 6 0 -1.474971 7.895326 5.809773 17 6 0 -2.183591 7.277623 8.053905 18 6 0 -0.863879 7.030633 7.772016 19 6 0 2.981161 4.682673 11.262831 20 6 0 0.123824 6.434242 8.682001 21 6 0 -0.110446 6.363660 10.063705 22 6 0 0.820116 5.787945 10.913040 23 6 0 2.016452 5.274530 10.390344 24 6 0 2.266092 5.346457 9.012749 25 6 0 1.325739 5.921574 8.172213 26 6 0 0.070941 9.646302 2.730032 27 6 0 1.187487 9.285896 1.973622 28 6 0 1.301706 9.710961 0.658682 29 6 0 0.337321 10.494427 0.043740 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436211 2.099747 32 1 0 3.996166 11.881734 6.090279 33 1 0 0.807179 12.628754 3.520586 34 1 0 0.900366 7.982366 5.329520 35 1 0 -2.211016 8.978557 4.143423 36 1 0 -2.733789 7.069897 8.960446 37 1 0 -1.020554 6.777194 10.485569 38 1 0 0.630975 5.740792 11.980025 39 1 0 3.191166 4.949497 8.608513 40 1 0 1.514334 5.970469 7.105671 41 1 0 1.960579 8.673579 2.420552 42 1 0 0.460201 10.807765 -0.986859 43 1 0 -1.568153 11.472148 0.357351 44 1 0 -0.941382 11.088194 4.835023 45 1 0 -0.252765 10.114988 6.145850 46 1 0 -0.488811 6.497085 3.635190 47 1 0 -2.263944 6.518208 3.637250 48 1 0 -1.370877 7.426659 2.407123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926378 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795452 0.000000 5 N 5.446431 3.885976 5.610348 2.851489 0.000000 6 N 5.936386 5.187850 6.199055 3.087221 1.350480 7 N 7.632563 5.329543 5.677007 4.513081 2.192174 8 N 2.556075 5.270759 7.407015 2.761551 4.383727 9 N 9.349360 12.699858 13.144101 9.012921 10.177771 10 C 7.217039 5.847252 6.185884 4.073113 2.083091 11 C 6.596625 4.021805 5.278179 3.824262 1.345771 12 C 4.088697 3.015636 5.833346 2.422623 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008532 5.879175 2.439746 3.848406 15 C 3.715604 3.808963 5.597709 2.963038 5.059023 16 C 1.737351 4.233434 7.162256 2.933081 4.267826 17 C 1.714705 6.345606 9.526642 4.978049 5.926467 18 C 2.543279 6.358557 8.776419 4.073327 5.346278 19 C 8.189046 11.583241 12.244467 7.978234 9.177929 20 C 3.982950 7.642468 9.473311 4.750202 6.058732 21 C 4.699424 8.734059 10.830313 6.072838 7.052437 22 C 6.073968 9.959529 11.626020 6.959856 7.963195 23 C 6.764816 10.225825 11.206180 6.764761 8.010562 24 C 6.297197 9.316561 9.900816 5.608231 7.150686 25 C 4.981854 7.997108 8.964112 4.470300 6.127100 26 C 5.267686 2.375001 3.626988 2.359587 3.018943 27 C 6.424919 3.624495 2.348469 2.650015 3.666276 28 C 7.595266 4.078340 1.344689 4.035676 4.684276 29 C 7.843592 3.617407 2.352822 4.949386 5.156984 30 C 6.931108 2.343744 3.610120 4.799675 4.716484 31 C 5.610750 1.354533 4.068748 3.687877 3.684021 32 H 8.004065 6.922260 6.827659 4.796023 3.125272 33 H 6.778800 3.415984 5.095975 4.316980 2.136106 34 H 4.101051 4.781559 5.739658 0.977851 3.246685 35 H 2.845503 2.292665 6.231234 3.357268 4.114677 36 H 2.448742 7.256442 10.606464 6.041848 6.850019 37 H 4.423623 8.745574 11.361483 6.575305 7.302195 38 H 6.770359 10.821831 12.674765 7.980909 8.811014 39 H 7.122471 9.755536 9.738035 5.796368 7.478858 40 H 4.926283 7.377171 7.954316 3.623146 5.631035 41 H 6.561190 4.513804 2.589675 2.250742 3.782266 42 H 8.877063 4.504802 2.597535 5.993738 6.126442 43 H 7.373273 2.555470 4.509985 5.769250 5.445820 44 H 4.151688 2.316257 6.157919 3.361806 2.072341 45 H 3.496631 3.845482 6.772848 2.721917 2.044253 46 H 4.208787 4.651895 5.471651 2.629845 5.188884 47 H 3.463749 4.389285 6.573069 3.945371 5.962497 48 H 4.611291 3.468070 4.882075 3.364861 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443600 0.000000 9 N 9.191974 11.285773 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971489 0.000000 11 C 2.203600 1.322266 5.675255 11.354394 2.087132 12 C 2.434559 3.603242 3.376422 10.049542 3.473545 13 C 3.298540 4.421948 2.970838 10.012509 4.295788 14 C 4.611646 5.903355 2.477701 10.051607 5.733073 15 C 5.743413 6.944868 3.172310 10.365029 6.792024 16 C 4.715926 6.436304 1.304995 8.894184 5.989411 17 C 6.035492 8.042902 2.306719 7.760583 7.351294 18 C 5.249683 7.376245 1.378657 6.862565 6.556938 19 C 8.258407 10.409509 6.486788 1.163181 9.122542 20 C 5.640052 7.879828 2.462897 5.393198 6.865521 21 C 6.551590 8.803878 3.732644 4.832383 7.731859 22 C 7.276994 9.528794 4.877849 3.510261 8.350388 23 C 7.204004 9.418886 5.089921 2.592233 8.186496 24 C 6.382710 8.558198 4.252100 3.510965 7.368805 25 C 5.549493 7.751098 2.871178 4.833634 6.668310 26 C 4.025755 4.383104 4.427475 11.346583 4.661265 27 C 4.400406 4.501910 5.182644 11.510868 4.789651 28 C 5.486627 5.080460 6.532143 12.823986 5.638004 29 C 6.179201 5.532211 7.208577 13.916882 6.309593 30 C 5.919141 5.431490 6.690828 13.791372 6.212118 31 C 4.911359 4.876148 5.366192 12.572854 5.437280 32 H 2.101011 2.151116 6.367338 9.677879 1.081925 33 H 3.232455 2.149209 6.169127 12.297758 3.147015 34 H 3.259034 5.052391 1.909166 8.164060 4.405570 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905423 8.931131 3.350740 7.717316 8.204695 37 H 6.918057 9.122109 4.073500 5.635882 8.121091 38 H 8.106641 10.337711 5.835993 3.492965 9.147566 39 H 6.643625 8.709087 4.891968 3.494597 7.511291 40 H 5.140416 7.238443 2.525336 5.647573 6.237436 41 H 4.191290 4.574244 4.924599 10.701388 4.596538 42 H 7.127238 6.259272 8.281616 14.917958 7.135553 43 H 6.715958 6.098120 7.452818 14.705651 6.979616 44 H 3.262330 3.955784 4.086576 10.979611 4.118018 45 H 2.523947 4.187082 2.766766 9.224337 3.751688 46 H 5.647113 6.983144 2.990332 9.638430 6.682048 47 H 6.642248 7.932045 3.470390 10.546058 7.752097 48 H 6.087280 6.954632 4.179379 11.327155 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392019 1.554173 0.000000 14 C 4.798779 2.543997 1.566131 0.000000 15 C 5.900462 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969521 2.522641 1.504327 2.481264 17 C 7.214230 4.789528 4.817905 3.915590 4.672656 18 C 6.679914 4.387734 4.270434 3.670837 4.346815 19 C 10.391914 8.972300 8.928731 8.920191 9.263474 20 C 7.398474 5.368955 5.283192 4.933640 5.478400 21 C 8.385269 6.411821 6.528691 6.146398 6.769184 22 C 9.267089 7.492006 7.595352 7.344709 7.885267 23 C 9.273067 7.683517 7.629579 7.543541 7.934341 24 C 8.390435 6.839733 6.598434 6.599146 6.872941 25 C 7.412168 5.641158 5.343146 5.237147 5.562529 26 C 3.318743 2.518393 1.525001 2.537999 2.998038 27 C 3.750010 3.587764 2.534549 3.622799 3.664441 28 C 4.414685 4.729558 3.809677 4.770186 4.655594 29 C 4.715138 5.089838 4.354474 5.125940 5.093824 30 C 4.373484 4.400055 3.851707 4.424454 4.634584 31 C 3.677641 3.114001 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859020 3.599915 4.874418 5.924522 34 H 4.410020 2.664943 1.923682 2.471600 3.067171 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131576 5.747484 5.877202 4.951752 5.671772 37 H 8.624490 6.564737 6.820911 6.312942 7.046933 38 H 10.102371 8.352800 8.556929 8.275479 8.863710 39 H 8.642966 7.296934 6.939616 7.074875 7.214827 40 H 6.866405 5.154957 4.627396 4.613625 4.791190 41 H 4.043548 3.828278 2.726058 3.862696 3.817679 42 H 5.547867 6.138120 5.438361 6.176545 6.057198 43 H 5.015773 5.080936 4.701113 5.099687 5.347007 44 H 2.718236 1.091119 2.189607 2.811999 4.224004 45 H 3.299837 1.091289 2.177407 2.732535 4.178643 46 H 6.089388 4.226983 2.788241 2.170327 1.092454 47 H 6.849584 4.710798 3.515027 2.171380 1.092991 48 H 5.882589 4.241326 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028623 2.502870 3.717748 1.403200 22 C 5.979282 4.406365 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944539 3.764650 2.452510 2.425280 25 C 4.161826 3.764075 2.486885 3.718496 1.402609 26 C 3.865303 6.247974 5.756493 10.291533 6.763583 27 C 4.872209 7.236516 6.551006 10.521233 7.366523 28 C 6.127006 8.529815 7.904013 11.855472 8.746310 29 C 6.579275 8.992528 8.553771 12.908694 9.547263 30 C 5.875335 8.224134 7.968031 12.731900 9.097780 31 C 4.534173 6.862472 6.616151 11.492464 7.770223 32 H 6.775209 7.952550 7.069756 8.922556 7.168488 33 H 5.731834 7.624322 7.225375 11.305254 8.091919 34 H 2.424962 4.174892 3.159769 7.100836 3.773439 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491804 1.080595 2.215959 6.607607 2.940670 37 H 4.829055 2.741546 2.729862 4.583108 2.163347 38 H 6.866515 5.069325 4.648185 2.675323 3.408084 39 H 6.187381 5.883517 4.634031 2.675948 3.408586 40 H 3.784226 4.035151 2.687723 4.592600 2.152538 41 H 4.888302 7.131444 6.270167 9.754733 6.898844 42 H 7.643389 10.059172 9.630046 13.925764 10.617330 43 H 6.521598 8.786908 8.671811 13.628012 9.876390 44 H 3.380719 5.140500 5.009564 9.886039 6.131327 45 H 2.556097 3.926755 3.539932 8.133377 4.485730 46 H 2.767020 4.796515 4.187920 8.574013 5.084247 47 H 2.690500 4.482188 4.395344 9.435560 5.581935 48 H 3.436352 5.706914 5.403328 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428346 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036877 9.077985 9.032042 7.923376 6.713081 27 C 8.699054 9.606447 9.360527 8.138297 7.054099 28 C 10.082314 10.989716 10.719050 9.474670 8.415057 29 C 10.847278 11.854356 11.709783 10.519737 9.378701 30 C 10.332493 11.439692 11.458107 10.362613 9.132391 31 C 8.979040 10.110208 10.190368 9.147510 7.885488 32 H 7.943646 8.395272 8.128036 7.365041 6.854862 33 H 9.105265 10.072002 10.136101 9.237106 8.178802 34 H 5.104357 5.999802 5.847219 4.730687 3.536766 35 H 6.804397 8.074372 8.403292 7.546322 6.171299 36 H 2.932214 4.252796 5.275675 5.288837 4.291821 37 H 1.085023 2.132935 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410841 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148280 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248797 9.041565 8.664540 7.390544 6.407664 42 H 11.924373 12.920361 12.746739 11.535999 10.416939 43 H 11.065029 12.224425 12.325616 11.275701 10.012770 44 H 7.095829 8.254563 8.567909 7.791587 6.555199 45 H 5.426076 6.526904 6.826061 6.107588 4.917575 46 H 6.441022 7.428544 7.307742 6.150737 4.920201 47 H 6.779437 7.936110 8.091527 7.126725 5.814438 48 H 7.832108 8.935125 8.935182 7.822345 6.540129 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629903 5.619068 6.440079 7.202249 7.211437 33 H 3.172072 3.703030 4.116863 4.106650 3.623222 34 H 3.195929 3.611603 4.996583 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312808 9.601028 10.033283 9.220305 37 H 8.340952 9.144521 10.515112 11.166621 10.527354 38 H 10.056292 10.630408 12.016028 12.851388 12.390615 39 H 8.145693 8.175627 9.457347 10.594622 10.579474 40 H 5.894179 6.118563 7.456552 8.468910 8.314532 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995995 4.936601 4.994400 4.058948 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324185 3.653526 4.732289 5.436889 5.220203 47 H 4.007456 4.726535 5.637322 5.957366 5.402894 48 H 2.666444 3.192164 3.926548 4.232578 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474623 0.000000 33 H 3.117315 4.163052 0.000000 34 H 4.435089 5.036646 4.986967 0.000000 35 H 2.835092 7.123749 4.777172 3.475617 0.000000 36 H 7.860577 8.756936 8.545843 5.217596 5.207685 37 H 9.150224 8.398951 9.278596 5.632692 6.818065 38 H 11.044920 9.150125 10.910416 7.023279 8.942727 39 H 9.441976 7.419261 9.515323 5.019747 8.084177 40 H 7.127329 6.491037 7.595108 2.753071 5.630429 41 H 3.369629 5.282307 4.264248 3.172368 4.523660 42 H 3.390745 7.983880 4.873752 6.933488 6.066399 43 H 2.136478 7.999742 4.121407 6.557028 4.578822 44 H 2.812317 5.156040 2.675544 3.644547 2.557509 45 H 4.109064 4.601944 3.786094 2.558159 3.022571 46 H 4.247106 7.425424 6.268181 2.647003 3.063004 47 H 4.426435 8.600799 6.839896 3.875615 2.512435 48 H 3.062672 7.887869 5.748523 3.742694 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312325 0.000000 38 H 4.712326 2.456640 0.000000 39 H 6.302781 4.960080 4.306718 0.000000 40 H 4.763977 4.301182 4.959072 2.472384 0.000000 41 H 8.208478 8.804994 10.087250 7.326254 5.427364 42 H 11.096040 12.249683 13.922768 11.569297 9.486816 43 H 9.734052 11.176907 13.144244 11.544599 9.236342 44 H 6.031464 7.107718 9.061902 8.306671 6.113713 45 H 4.832185 5.528429 7.345215 6.678897 4.606618 46 H 5.807443 6.876692 8.453530 6.377398 4.041553 47 H 5.372293 6.965096 8.864921 7.545365 5.158037 48 H 6.703049 8.112078 9.924214 8.087386 5.702744 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994779 4.537599 0.000000 45 H 4.566660 7.201652 6.089240 1.771889 0.000000 46 H 3.494565 6.391082 6.054789 4.766833 4.410028 47 H 4.896179 6.870491 5.981922 4.905976 4.824390 48 H 3.557188 5.128726 4.539434 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845689112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000022 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2142 329. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2611 448. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000064 0.000000614 0.000000274 2 9 0.000000300 0.000001045 0.000000633 3 9 -0.000000359 0.000000429 -0.000000087 4 8 -0.000000098 -0.000000025 -0.000000227 5 7 0.000000558 -0.000000069 0.000000280 6 7 0.000000831 -0.000000604 0.000000350 7 7 0.000000853 -0.000000490 0.000000428 8 7 -0.000000256 0.000000042 -0.000000145 9 7 -0.000000484 -0.000001962 -0.000001147 10 6 0.000000800 -0.000000731 0.000000262 11 6 0.000000915 0.000000004 0.000000580 12 6 0.000000457 0.000000036 0.000000339 13 6 0.000000107 0.000000454 0.000000139 14 6 -0.000000176 0.000000541 0.000000169 15 6 -0.000000539 0.000000783 -0.000000041 16 6 -0.000000026 0.000000399 0.000000052 17 6 -0.000000045 0.000000240 -0.000000023 18 6 -0.000000149 -0.000000143 0.000000009 19 6 -0.000000187 -0.000001783 -0.000000771 20 6 -0.000000197 -0.000000492 -0.000000293 21 6 -0.000000100 -0.000000637 -0.000000443 22 6 -0.000000139 -0.000001039 -0.000000534 23 6 -0.000000416 -0.000001231 -0.000000719 24 6 -0.000000482 -0.000001082 -0.000000875 25 6 -0.000000403 -0.000000730 -0.000000538 26 6 0.000000017 0.000000527 0.000000243 27 6 -0.000000125 0.000000373 -0.000000001 28 6 -0.000000237 0.000000567 0.000000171 29 6 -0.000000033 0.000000940 0.000000316 30 6 0.000000137 0.000001081 0.000000482 31 6 0.000000093 0.000000917 0.000000472 32 1 0.000000910 -0.000001041 0.000000183 33 1 0.000000839 0.000000211 0.000000669 34 1 -0.000000181 -0.000000168 -0.000000025 35 1 -0.000000032 0.000000901 0.000000330 36 1 0.000000036 0.000000167 0.000000078 37 1 0.000000087 -0.000000492 -0.000000160 38 1 -0.000000019 -0.000001187 -0.000000482 39 1 -0.000000572 -0.000001296 -0.000000898 40 1 -0.000000498 -0.000000593 -0.000000567 41 1 -0.000000284 0.000000117 -0.000000147 42 1 -0.000000086 0.000001067 0.000000389 43 1 0.000000212 0.000001361 0.000000709 44 1 0.000000581 0.000000449 0.000000528 45 1 0.000000472 0.000000062 0.000000387 46 1 -0.000000712 0.000000533 -0.000000267 47 1 -0.000000713 0.000000968 -0.000000075 48 1 -0.000000597 0.000000971 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001962 RMS 0.000000586 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 0.000000038 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= -5.46D-12 DEPred=-1.14D-11 R= 4.77D-01 Trust test= 4.77D-01 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00201 0.00265 0.00304 0.00400 0.00483 Eigenvalues --- 0.00809 0.00952 0.01237 0.01448 0.01629 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02253 0.02261 0.02273 0.02298 0.02405 Eigenvalues --- 0.02487 0.02490 0.03090 0.04633 0.04643 Eigenvalues --- 0.04888 0.05109 0.05470 0.05548 0.05583 Eigenvalues --- 0.05720 0.06047 0.06551 0.06685 0.07183 Eigenvalues --- 0.07409 0.08495 0.08592 0.09899 0.12619 Eigenvalues --- 0.15089 0.15547 0.15829 0.15903 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16005 0.16017 Eigenvalues --- 0.16018 0.16120 0.16207 0.16934 0.18549 Eigenvalues --- 0.19046 0.19241 0.20793 0.22011 0.22110 Eigenvalues --- 0.22468 0.22945 0.22994 0.23364 0.23796 Eigenvalues --- 0.23981 0.24548 0.24790 0.24837 0.24980 Eigenvalues --- 0.25074 0.25141 0.25817 0.26283 0.26558 Eigenvalues --- 0.27394 0.29250 0.29471 0.29569 0.31094 Eigenvalues --- 0.32513 0.33515 0.34416 0.34473 0.34523 Eigenvalues --- 0.34586 0.34694 0.34803 0.35299 0.35363 Eigenvalues --- 0.35416 0.35440 0.35478 0.35492 0.35610 Eigenvalues --- 0.35695 0.35965 0.36104 0.36357 0.37201 Eigenvalues --- 0.39661 0.40458 0.41087 0.41930 0.42352 Eigenvalues --- 0.42879 0.44327 0.45361 0.45796 0.46544 Eigenvalues --- 0.46752 0.46834 0.47499 0.47536 0.47812 Eigenvalues --- 0.47996 0.48462 0.49113 0.50956 0.51490 Eigenvalues --- 0.52433 0.53815 0.54142 0.56125 0.59227 Eigenvalues --- 0.63992 0.67507 1.26256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.67622498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00850961D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 -0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 -0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00000 0.00000 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 -0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 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3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000025 0.000004 NO Predicted change in Energy=-1.180500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979012 6.698544 2 9 0 -1.994852 10.816556 2.790161 3 9 0 2.389855 9.347516 -0.042768 4 8 0 1.083863 8.428607 4.478997 5 7 0 1.111218 11.213436 5.091373 6 7 0 2.123743 10.940274 5.942238 7 7 0 2.684209 12.647512 4.567205 8 7 0 -0.489077 7.380162 6.492151 9 7 0 3.766014 4.200573 11.973165 10 6 0 3.039602 11.825024 5.587927 11 6 0 1.462966 12.228914 4.281325 12 6 0 -0.109882 10.438922 5.113594 13 6 0 -0.053385 9.196320 4.181821 14 6 0 -1.352371 8.343991 4.379154 15 6 0 -1.368973 7.118752 3.455544 16 6 0 -1.474968 7.895320 5.809770 17 6 0 -2.183588 7.277627 8.053904 18 6 0 -0.863877 7.030632 7.772014 19 6 0 2.981154 4.682663 11.262832 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110428 6.363698 10.063710 22 6 0 0.820132 5.787980 10.913045 23 6 0 2.016448 5.274522 10.390344 24 6 0 2.266070 5.346410 9.012743 25 6 0 1.325719 5.921530 8.172207 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187494 9.285901 1.973625 28 6 0 1.301714 9.710970 0.658686 29 6 0 0.337328 10.494433 0.043744 30 6 0 -0.781227 10.861123 0.785600 31 6 0 -0.893295 10.436209 2.099749 32 1 0 3.996164 11.881749 6.090255 33 1 0 0.807139 12.628780 3.520613 34 1 0 0.900370 7.982362 5.329519 35 1 0 -2.211012 8.978547 4.143417 36 1 0 -2.733785 7.069903 8.960447 37 1 0 -1.020519 6.777267 10.485575 38 1 0 0.631006 5.740859 11.980034 39 1 0 3.191129 4.949418 8.608505 40 1 0 1.514299 5.970396 7.105662 41 1 0 1.960588 8.673586 2.420555 42 1 0 0.460208 10.807773 -0.986854 43 1 0 -1.568150 11.472148 0.357354 44 1 0 -0.941388 11.088183 4.835028 45 1 0 -0.252762 10.114979 6.145852 46 1 0 -0.488800 6.497080 3.635190 47 1 0 -2.263932 6.518199 3.637244 48 1 0 -1.370863 7.426653 2.407120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926371 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246523 4.795452 0.000000 5 N 5.446423 3.885970 5.610345 2.851495 0.000000 6 N 5.936389 5.187844 6.199032 3.087215 1.350480 7 N 7.632554 5.329531 5.677012 4.513098 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383733 9 N 9.349359 12.699858 13.144105 9.012923 10.177783 10 C 7.217038 5.847241 6.185866 4.073118 2.083091 11 C 6.596611 4.021794 5.278196 3.824281 1.345771 12 C 4.088687 3.015636 5.833345 2.422624 1.446184 13 C 4.036795 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848407 15 C 3.715610 3.808965 5.597711 2.963036 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267827 17 C 1.714705 6.345600 9.526643 4.978048 5.926461 18 C 2.543279 6.358553 8.776420 4.073327 5.346278 19 C 8.189045 11.583240 12.244471 7.978235 9.177939 20 C 3.982950 7.642465 9.473313 4.750202 6.058735 21 C 4.699424 8.734043 10.830303 6.072825 7.052412 22 C 6.073968 9.959517 11.626013 6.959845 7.963176 23 C 6.764815 10.225823 11.206183 6.764761 8.010570 24 C 6.297195 9.316571 9.900831 5.608245 7.150722 25 C 4.981851 7.997118 8.964128 4.470317 6.127138 26 C 5.267683 2.375001 3.626988 2.359587 3.018939 27 C 6.424918 3.624495 2.348469 2.650015 3.666274 28 C 7.595265 4.078340 1.344689 4.035676 4.684272 29 C 7.843590 3.617407 2.352822 4.949386 5.156978 30 C 6.931104 2.343744 3.610120 4.799675 4.716477 31 C 5.610745 1.354533 4.068748 3.687877 3.684015 32 H 8.004068 6.922249 6.827630 4.796024 3.125272 33 H 6.778779 3.415973 5.096015 4.317005 2.136106 34 H 4.101051 4.781559 5.739659 0.977851 3.246693 35 H 2.845502 2.292664 6.231233 3.357268 4.114676 36 H 2.448743 7.256436 10.606465 6.041847 6.850011 37 H 4.423625 8.745546 11.361463 6.575282 7.302145 38 H 6.770361 10.821812 12.674750 7.980892 8.810980 39 H 7.122468 9.755554 9.738061 5.796393 7.478915 40 H 4.926279 7.377192 7.954344 3.623182 5.631102 41 H 6.561191 4.513805 2.589674 2.250742 3.782265 42 H 8.877061 4.504802 2.597535 5.993738 6.126436 43 H 7.373268 2.555470 4.509985 5.769250 5.445813 44 H 4.151670 2.316258 6.157921 3.361806 2.072340 45 H 3.496623 3.845485 6.772846 2.721916 2.044254 46 H 4.208793 4.651897 5.471656 2.629843 5.188886 47 H 3.463759 4.389286 6.573071 3.945369 5.962498 48 H 4.611297 3.468073 4.882076 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443612 0.000000 9 N 9.191991 11.285802 7.632634 0.000000 10 C 1.321785 1.358185 5.746824 9.971519 0.000000 11 C 2.203600 1.322266 5.675264 11.354413 2.087132 12 C 2.434560 3.603242 3.376422 10.049542 3.473545 13 C 3.298535 4.421954 2.970838 10.012509 4.295787 14 C 4.611646 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944874 3.172308 10.365025 6.792024 16 C 4.715932 6.436307 1.304995 8.894183 5.989417 17 C 6.035496 8.042897 2.306719 7.760582 7.351297 18 C 5.249691 7.376250 1.378657 6.862565 6.556949 19 C 8.258424 10.409536 6.486787 1.163181 9.122570 20 C 5.640064 7.879840 2.462897 5.393197 6.865537 21 C 6.551572 8.803856 3.732640 4.832384 7.731842 22 C 7.276981 9.528780 4.877846 3.510261 8.350378 23 C 7.204020 9.418909 5.089920 2.592233 8.186521 24 C 6.382756 8.558256 4.252102 3.510965 7.368863 25 C 5.549540 7.751153 2.871182 4.833634 6.668368 26 C 4.025741 4.383104 4.427476 11.346584 4.661255 27 C 4.400387 4.501916 5.182645 11.510870 4.789638 28 C 5.486606 5.080462 6.532144 12.823988 5.637987 29 C 6.179182 5.532205 7.208577 13.916884 6.309574 30 C 5.919125 5.431480 6.690827 13.791373 6.212100 31 C 4.911346 4.876140 5.366191 12.572854 5.437267 32 H 2.101011 2.151116 6.367354 9.677917 1.081925 33 H 3.232455 2.149209 6.169133 12.297775 3.147015 34 H 3.259036 5.052409 1.909168 8.164060 4.405580 35 H 5.086672 6.132218 3.322114 10.948006 6.144752 36 H 6.905428 8.931123 3.350740 7.717313 8.204697 37 H 6.918014 9.122056 4.073493 5.635883 8.121045 38 H 8.106612 10.337676 5.835989 3.492965 9.147536 39 H 6.643693 8.709176 4.891972 3.494596 7.511378 40 H 5.140493 7.238532 2.525343 5.647573 6.237526 41 H 4.191270 4.574256 4.924601 10.701391 4.596528 42 H 7.127217 6.259264 8.281617 14.917961 7.135532 43 H 6.715943 6.098105 7.452817 14.705651 6.979599 44 H 3.262333 3.955779 4.086570 10.979608 4.118018 45 H 2.523954 4.187081 2.766765 9.224334 3.751691 46 H 5.647108 6.983155 2.990328 9.638424 6.682049 47 H 6.642247 7.932050 3.470387 10.546053 7.752098 48 H 6.087271 6.954635 4.179377 11.327150 6.993955 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900470 3.918925 2.564086 1.534452 0.000000 16 C 5.454139 2.969518 2.522640 1.504326 2.481264 17 C 7.214219 4.789517 4.817901 3.915590 4.672661 18 C 6.679914 4.387728 4.270432 3.670836 4.346815 19 C 10.391932 8.972300 8.928731 8.920190 9.263470 20 C 7.398479 5.368951 5.283191 4.933639 5.478399 21 C 8.385243 6.411794 6.528676 6.146394 6.769187 22 C 9.267070 7.491984 7.595340 7.344705 7.885269 23 C 9.273081 7.683515 7.629578 7.543539 7.934338 24 C 8.390480 6.839751 6.598446 6.599148 6.872933 25 C 7.412212 5.641179 5.343160 5.237150 5.562520 26 C 3.318751 2.518393 1.525001 2.537999 2.998040 27 C 3.750025 3.587764 2.534549 3.622800 3.664444 28 C 4.414697 4.729558 3.809677 4.770186 4.655596 29 C 4.715143 5.089838 4.354474 5.125940 5.093827 30 C 4.373482 4.400056 3.851707 4.424454 4.634586 31 C 3.677639 3.114001 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220393 6.637049 7.642810 33 H 1.081057 2.859019 3.599928 4.874422 5.924535 34 H 4.410038 2.664943 1.923682 2.471600 3.067169 35 H 4.907343 2.736546 2.168929 1.093389 2.154307 36 H 8.131562 5.747473 5.877198 4.951753 5.671777 37 H 8.624435 6.564691 6.820885 6.312933 7.046940 38 H 10.102333 8.352767 8.556911 8.275474 8.863715 39 H 8.643038 7.296968 6.939638 7.074880 7.214814 40 H 6.866481 5.155000 4.627425 4.613631 4.791173 41 H 4.043568 3.828278 2.726058 3.862698 3.817681 42 H 5.547871 6.138120 5.438361 6.176545 6.057201 43 H 5.015766 5.080937 4.701112 5.099687 5.347009 44 H 2.718230 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089401 4.226982 2.788241 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161827 3.764071 2.486885 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291534 6.763583 27 C 4.872210 7.236516 6.551006 10.521235 7.366524 28 C 6.127007 8.529815 7.904014 11.855475 8.746311 29 C 6.579275 8.992527 8.553770 12.908696 9.547263 30 C 5.875334 8.224130 7.968029 12.731900 9.097778 31 C 4.534172 6.862468 6.616148 11.492465 7.770221 32 H 6.775218 7.952559 7.069770 8.922592 7.168509 33 H 5.731832 7.624305 7.225370 11.305268 8.091920 34 H 2.424963 4.174892 3.159769 7.100836 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829049 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883513 4.634031 2.675948 3.408585 40 H 3.784229 4.035144 2.687722 4.592601 2.152537 41 H 4.888304 7.131446 6.270168 9.754736 6.898846 42 H 7.643389 10.059170 9.630045 13.925766 10.617330 43 H 6.521597 8.786903 8.671808 13.628013 9.876388 44 H 3.380710 5.140483 5.009552 9.886035 6.131318 45 H 2.556096 3.926744 3.539924 8.133373 4.485723 46 H 2.767020 4.796519 4.187920 8.574008 5.084246 47 H 2.690502 4.482196 4.395347 9.435556 5.581936 48 H 3.436352 5.706918 5.403329 10.241737 6.526339 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077973 9.032042 7.923388 6.713094 27 C 8.699043 9.606438 9.360528 8.138311 7.054114 28 C 10.082303 10.989706 10.719052 9.474683 8.415071 29 C 10.847266 11.854346 11.709785 10.519750 9.378714 30 C 10.332479 11.439681 11.458107 10.362624 9.132403 31 C 8.979025 10.110196 10.190367 9.147521 7.885499 32 H 7.943634 8.395267 8.128068 7.365108 6.854926 33 H 9.105234 10.071980 10.136111 9.237147 8.178842 34 H 5.104346 5.999793 5.847220 4.730700 3.536782 35 H 6.804392 8.074368 8.403292 7.546325 6.171302 36 H 2.932220 4.252798 5.275671 5.288829 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248787 9.041557 8.664542 7.390559 6.407681 42 H 11.924361 12.920351 12.746740 11.536012 10.416952 43 H 11.065015 12.224413 12.325616 11.275712 10.012780 44 H 7.095799 8.254538 8.567904 7.791601 6.555215 45 H 5.426046 6.526879 6.826056 6.107604 4.917594 46 H 6.441026 7.428546 7.307737 6.150726 4.920189 47 H 6.779448 7.936118 8.091524 7.126711 5.814423 48 H 7.832109 8.935126 8.935179 7.822337 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629889 5.619048 6.440053 7.202223 7.211416 33 H 3.172093 3.703064 4.116898 4.106675 3.623233 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059572 4.106497 36 H 7.302219 8.312808 9.601027 10.033282 9.220302 37 H 8.340928 9.144499 10.515090 11.166598 10.527329 38 H 10.056275 10.630392 12.016012 12.851371 12.390596 39 H 8.145716 8.175651 9.457372 10.594645 10.579495 40 H 5.894207 6.118593 7.456579 8.468935 8.314556 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744966 3.995997 4.936604 4.994403 4.058951 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324188 3.653531 4.732294 5.436893 5.220207 47 H 4.007458 4.726537 5.637324 5.957368 5.402895 48 H 2.666445 3.192165 3.926550 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474607 0.000000 33 H 3.117322 4.163051 0.000000 34 H 4.435089 5.036654 4.986987 0.000000 35 H 2.835090 7.123749 4.777167 3.475618 0.000000 36 H 7.860573 8.756945 8.545821 5.217595 5.207686 37 H 9.150198 8.398910 9.278536 5.632671 6.818055 38 H 11.044901 9.150099 10.910375 7.023264 8.942721 39 H 9.441997 7.419359 9.515391 5.019768 8.084183 40 H 7.127353 6.491133 7.595178 2.753107 5.630436 41 H 3.369629 5.282289 4.264286 3.172369 4.523660 42 H 3.390745 7.983852 4.873776 6.933488 6.066397 43 H 2.136478 7.999720 4.121408 6.557029 4.578820 44 H 2.812319 5.156041 2.675533 3.644546 2.557505 45 H 4.109066 4.601949 3.786089 2.558158 3.022577 46 H 4.247109 7.425423 6.268201 2.646999 3.063004 47 H 4.426436 8.600799 6.839904 3.875613 2.512434 48 H 3.062675 7.887861 5.748538 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312343 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302771 4.960081 4.306718 0.000000 40 H 4.763965 4.301181 4.959073 2.472386 0.000000 41 H 8.208479 8.804974 10.087235 7.326280 5.427396 42 H 11.096039 12.249660 13.922751 11.569320 9.486840 43 H 9.734048 11.176881 13.144225 11.544619 9.236364 44 H 6.031446 7.107667 9.061865 8.306699 6.113748 45 H 4.832174 5.528378 7.345179 6.678927 4.606659 46 H 5.807448 6.876700 8.453535 6.377381 4.041531 47 H 5.372303 6.965116 8.864936 7.545343 5.158008 48 H 6.703054 8.112082 9.924217 8.087375 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994783 4.537602 0.000000 45 H 4.566658 7.201652 6.089242 1.771889 0.000000 46 H 3.494570 6.391087 6.054792 4.766831 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824392 48 H 3.557188 5.128728 4.539437 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1843936646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000023 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2227. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3014 2546. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2172 326. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000033 0.000000628 0.000000262 2 9 0.000000344 0.000001040 0.000000615 3 9 -0.000000322 0.000000404 -0.000000096 4 8 -0.000000122 -0.000000037 -0.000000085 5 7 0.000000791 -0.000000198 0.000000575 6 7 0.000000448 -0.000000404 0.000000018 7 7 0.000001201 -0.000000299 0.000000405 8 7 -0.000000249 0.000000081 -0.000000129 9 7 -0.000000466 -0.000001971 -0.000001136 10 6 0.000000831 -0.000000832 0.000000408 11 6 0.000000553 -0.000000329 0.000000538 12 6 0.000000568 0.000000294 0.000000376 13 6 -0.000000009 0.000000340 0.000000148 14 6 -0.000000162 0.000000593 0.000000121 15 6 -0.000000595 0.000000798 -0.000000069 16 6 -0.000000040 0.000000355 0.000000174 17 6 -0.000000064 0.000000211 0.000000078 18 6 -0.000000063 -0.000000085 -0.000000269 19 6 -0.000000267 -0.000001731 -0.000000823 20 6 -0.000000202 -0.000000497 -0.000000389 21 6 -0.000000081 -0.000000697 -0.000000296 22 6 -0.000000208 -0.000001041 -0.000000490 23 6 -0.000000332 -0.000001265 -0.000000784 24 6 -0.000000431 -0.000001081 -0.000000784 25 6 -0.000000395 -0.000000678 -0.000000567 26 6 0.000000005 0.000000527 0.000000184 27 6 -0.000000218 0.000000379 0.000000108 28 6 -0.000000216 0.000000592 0.000000093 29 6 -0.000000055 0.000000926 0.000000320 30 6 0.000000076 0.000001084 0.000000589 31 6 0.000000158 0.000000874 0.000000450 32 1 0.000000957 -0.000001018 0.000000204 33 1 0.000000854 0.000000256 0.000000613 34 1 -0.000000150 -0.000000115 -0.000000147 35 1 -0.000000006 0.000000880 0.000000348 36 1 -0.000000052 0.000000182 0.000000080 37 1 0.000000067 -0.000000552 -0.000000148 38 1 -0.000000042 -0.000001218 -0.000000500 39 1 -0.000000564 -0.000001254 -0.000000906 40 1 -0.000000460 -0.000000579 -0.000000531 41 1 -0.000000281 0.000000106 -0.000000141 42 1 -0.000000084 0.000001078 0.000000367 43 1 0.000000227 0.000001364 0.000000692 44 1 0.000000604 0.000000413 0.000000610 45 1 0.000000473 0.000000033 0.000000272 46 1 -0.000000702 0.000000526 -0.000000259 47 1 -0.000000693 0.000000969 -0.000000084 48 1 -0.000000597 0.000000944 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001971 RMS 0.000000587 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 0.000000046 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= 6.37D-11 DEPred=-1.18D-11 R=-5.39D+00 Trust test=-5.39D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-4.01045697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -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 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.713833D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965431 7.979007 6.698545 2 9 0 -1.994854 10.816563 2.790161 3 9 0 2.389843 9.347502 -0.042774 4 8 0 1.083858 8.428609 4.478995 5 7 0 1.111227 11.213430 5.091374 6 7 0 2.123737 10.940270 5.942258 7 7 0 2.684244 12.647478 4.567203 8 7 0 -0.489079 7.380172 6.492154 9 7 0 3.766025 4.200593 11.973166 10 6 0 3.039611 11.825003 5.587945 11 6 0 1.462999 12.228888 4.281312 12 6 0 -0.109880 10.438929 5.113590 13 6 0 -0.053389 9.196324 4.181820 14 6 0 -1.352376 8.343999 4.379157 15 6 0 -1.368987 7.118760 3.455546 16 6 0 -1.474971 7.895327 5.809773 17 6 0 -2.183592 7.277620 8.053903 18 6 0 -0.863879 7.030633 7.772015 19 6 0 2.981163 4.682678 11.262832 20 6 0 0.123824 6.434243 8.682001 21 6 0 -0.110448 6.363656 10.063704 22 6 0 0.820114 5.787942 10.913039 23 6 0 2.016454 5.274533 10.390345 24 6 0 2.266096 5.346466 9.012750 25 6 0 1.325742 5.921581 8.172214 26 6 0 0.070940 9.646302 2.730032 27 6 0 1.187486 9.285896 1.973621 28 6 0 1.301704 9.710961 0.658681 29 6 0 0.337320 10.494428 0.043740 30 6 0 -0.781233 10.861123 0.785597 31 6 0 -0.893299 10.436211 2.099747 32 1 0 3.996167 11.881726 6.090286 33 1 0 0.807189 12.628749 3.520584 34 1 0 0.900365 7.982367 5.329519 35 1 0 -2.211017 8.978558 4.143424 36 1 0 -2.733790 7.069893 8.960445 37 1 0 -1.020559 6.777184 10.485567 38 1 0 0.630971 5.740785 11.980024 39 1 0 3.191173 4.949511 8.608515 40 1 0 1.514339 5.970480 7.105673 41 1 0 1.960577 8.673579 2.420551 42 1 0 0.460199 10.807765 -0.986860 43 1 0 -1.568154 11.472149 0.357351 44 1 0 -0.941380 11.088196 4.835021 45 1 0 -0.252766 10.114988 6.145849 46 1 0 -0.488814 6.497085 3.635189 47 1 0 -2.263946 6.518209 3.637250 48 1 0 -1.370880 7.426661 2.407122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926380 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639535 4.246522 4.795452 0.000000 5 N 5.446433 3.885978 5.610349 2.851488 0.000000 6 N 5.936386 5.187852 6.199059 3.087220 1.350480 7 N 7.632566 5.329548 5.677006 4.513077 2.192174 8 N 2.556075 5.270759 7.407015 2.761550 4.383724 9 N 9.349360 12.699857 13.144101 9.012921 10.177765 10 C 7.217039 5.847255 6.185888 4.073111 2.083091 11 C 6.596628 4.021808 5.278176 3.824258 1.345771 12 C 4.088700 3.015636 5.833346 2.422623 1.446184 13 C 4.036799 2.886378 4.882565 1.403933 2.500467 14 C 2.848636 3.008532 5.879175 2.439746 3.848406 15 C 3.715602 3.808963 5.597708 2.963038 5.059023 16 C 1.737351 4.233434 7.162256 2.933081 4.267825 17 C 1.714705 6.345607 9.526642 4.978049 5.926467 18 C 2.543280 6.358557 8.776419 4.073327 5.346277 19 C 8.189046 11.583240 12.244468 7.978233 9.177923 20 C 3.982950 7.642467 9.473311 4.750202 6.058729 21 C 4.699423 8.734060 10.830314 6.072839 7.052437 22 C 6.073968 9.959530 11.626022 6.959857 7.963194 23 C 6.764816 10.225824 11.206180 6.764760 8.010557 24 C 6.297197 9.316559 9.900814 5.608228 7.150677 25 C 4.981854 7.997106 8.964111 4.470298 6.127092 26 C 5.267687 2.375001 3.626988 2.359587 3.018944 27 C 6.424919 3.624495 2.348469 2.650015 3.666277 28 C 7.595266 4.078340 1.344689 4.035676 4.684277 29 C 7.843592 3.617407 2.352822 4.949386 5.156986 30 C 6.931109 2.343744 3.610120 4.799675 4.716486 31 C 5.610751 1.354533 4.068748 3.687877 3.684023 32 H 8.004064 6.922264 6.827665 4.796021 3.125272 33 H 6.778805 3.415988 5.095968 4.316975 2.136106 34 H 4.101051 4.781559 5.739659 0.977851 3.246682 35 H 2.845503 2.292665 6.231235 3.357268 4.114677 36 H 2.448742 7.256444 10.606464 6.041849 6.850020 37 H 4.423622 8.745577 11.361485 6.575308 7.302199 38 H 6.770359 10.821833 12.674767 7.980911 8.811015 39 H 7.122472 9.755533 9.738032 5.796364 7.478846 40 H 4.926284 7.377168 7.954312 3.623140 5.631023 41 H 6.561191 4.513804 2.589675 2.250742 3.782266 42 H 8.877064 4.504802 2.597535 5.993738 6.126444 43 H 7.373274 2.555470 4.509985 5.769250 5.445823 44 H 4.151694 2.316257 6.157917 3.361806 2.072341 45 H 3.496633 3.845480 6.772848 2.721918 2.044253 46 H 4.208786 4.651894 5.471650 2.629846 5.188883 47 H 3.463747 4.389284 6.573068 3.945371 5.962497 48 H 4.611289 3.468068 4.882075 3.364862 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450112 6.443596 0.000000 9 N 9.191965 11.285761 7.632636 0.000000 10 C 1.321785 1.358185 5.746805 9.971477 0.000000 11 C 2.203600 1.322266 5.675252 11.354386 2.087132 12 C 2.434559 3.603242 3.376422 10.049540 3.473545 13 C 3.298541 4.421947 2.970837 10.012508 4.295788 14 C 4.611645 5.903354 2.477701 10.051608 5.733072 15 C 5.743413 6.944867 3.172311 10.365032 6.792023 16 C 4.715923 6.436302 1.304995 8.894184 5.989409 17 C 6.035489 8.042902 2.306719 7.760584 7.351292 18 C 5.249678 7.376241 1.378657 6.862566 6.556934 19 C 8.258399 10.409498 6.486788 1.163181 9.122530 20 C 5.640046 7.879822 2.462897 5.393198 6.865514 21 C 6.551588 8.803877 3.732645 4.832384 7.731856 22 C 7.276990 9.528791 4.877849 3.510261 8.350383 23 C 7.203996 9.418876 5.089921 2.592233 8.186485 24 C 6.382698 8.558184 4.252100 3.510965 7.368789 25 C 5.549481 7.751085 2.871178 4.833634 6.668296 26 C 4.025758 4.383105 4.427475 11.346583 4.661267 27 C 4.400410 4.501909 5.182644 11.510868 4.789653 28 C 5.486631 5.080461 6.532143 12.823985 5.638008 29 C 6.179206 5.532214 7.208576 13.916882 6.309598 30 C 5.919144 5.431495 6.690827 13.791371 6.212122 31 C 4.911361 4.876151 5.366191 12.572853 5.437284 32 H 2.101011 2.151116 6.367332 9.677864 1.081925 33 H 3.232455 2.149209 6.169125 12.297751 3.147015 34 H 3.259031 5.052386 1.909166 8.164059 4.405566 35 H 5.086670 6.132221 3.322114 10.948006 6.144753 36 H 6.905421 8.931132 3.350740 7.717316 8.204693 37 H 6.918059 9.122113 4.073501 5.635882 8.121093 38 H 8.106640 10.337710 5.835993 3.492965 9.147564 39 H 6.643609 8.709068 4.891968 3.494597 7.511271 40 H 5.140400 7.238425 2.525336 5.647573 6.237418 41 H 4.191293 4.574241 4.924598 10.701388 4.596539 42 H 7.127243 6.259275 8.281616 14.917958 7.135559 43 H 6.715961 6.098125 7.452818 14.705650 6.979622 44 H 3.262330 3.955785 4.086576 10.979611 4.118018 45 H 2.523947 4.187082 2.766766 9.224337 3.751687 46 H 5.647113 6.983142 2.990333 9.638433 6.682046 47 H 6.642247 7.932044 3.470391 10.546061 7.752096 48 H 6.087280 6.954632 4.179380 11.327158 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392017 1.554173 0.000000 14 C 4.798779 2.543997 1.566131 0.000000 15 C 5.900461 3.918925 2.564087 1.534452 0.000000 16 C 5.454138 2.969521 2.522641 1.504327 2.481264 17 C 7.214231 4.789530 4.817906 3.915590 4.672655 18 C 6.679912 4.387735 4.270434 3.670837 4.346815 19 C 10.391907 8.972299 8.928731 8.920191 9.263477 20 C 7.398470 5.368955 5.283192 4.933640 5.478401 21 C 8.385270 6.411823 6.528692 6.146399 6.769184 22 C 9.267087 7.492008 7.595353 7.344710 7.885267 23 C 9.273060 7.683516 7.629578 7.543541 7.934343 24 C 8.390423 6.839729 6.598431 6.599146 6.872944 25 C 7.412157 5.641154 5.343144 5.237147 5.562531 26 C 3.318742 2.518393 1.525001 2.537999 2.998038 27 C 3.750007 3.587764 2.534549 3.622799 3.664441 28 C 4.414683 4.729558 3.809677 4.770186 4.655594 29 C 4.715138 5.089838 4.354474 5.125940 5.093824 30 C 4.373487 4.400055 3.851707 4.424454 4.634584 31 C 3.677643 3.114001 2.564722 3.127909 3.615239 32 H 3.132068 4.460406 5.220396 6.637047 7.642812 33 H 1.081057 2.859021 3.599913 4.874418 5.924521 34 H 4.410016 2.664942 1.923682 2.471601 3.067173 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131578 5.747486 5.877202 4.951752 5.671771 37 H 8.624495 6.564742 6.820914 6.312943 7.046933 38 H 10.102372 8.352804 8.556931 8.275480 8.863711 39 H 8.642951 7.296928 6.939613 7.074875 7.214831 40 H 6.866391 5.154950 4.627391 4.613625 4.791193 41 H 4.043543 3.828278 2.726058 3.862696 3.817679 42 H 5.547867 6.138120 5.438361 6.176545 6.057198 43 H 5.015776 5.080936 4.701112 5.099687 5.347007 44 H 2.718237 1.091119 2.189607 2.812001 4.224005 45 H 3.299837 1.091289 2.177407 2.732535 4.178643 46 H 6.089385 4.226983 2.788241 2.170327 1.092454 47 H 6.849584 4.710798 3.515027 2.171380 1.092991 48 H 5.882588 4.241326 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740420 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028622 2.502870 3.717749 1.403200 22 C 5.979282 4.406365 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944539 3.764650 2.452510 2.425280 25 C 4.161826 3.764076 2.486885 3.718497 1.402609 26 C 3.865303 6.247974 5.756493 10.291533 6.763583 27 C 4.872209 7.236517 6.551006 10.521233 7.366523 28 C 6.127006 8.529815 7.904013 11.855472 8.746310 29 C 6.579276 8.992529 8.553771 12.908694 9.547263 30 C 5.875336 8.224134 7.968031 12.731899 9.097779 31 C 4.534174 6.862473 6.616151 11.492464 7.770222 32 H 6.775206 7.952547 7.069750 8.922542 7.168479 33 H 5.731835 7.624325 7.225375 11.305248 8.091917 34 H 2.424962 4.174892 3.159769 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491804 1.080595 2.215959 6.607607 2.940670 37 H 4.829056 2.741545 2.729862 4.583108 2.163347 38 H 6.866516 5.069324 4.648185 2.675324 3.408084 39 H 6.187381 5.883518 4.634031 2.675949 3.408586 40 H 3.784226 4.035152 2.687723 4.592601 2.152538 41 H 4.888302 7.131444 6.270167 9.754733 6.898844 42 H 7.643389 10.059172 9.630046 13.925764 10.617330 43 H 6.521599 8.786908 8.671811 13.628012 9.876390 44 H 3.380721 5.140504 5.009566 9.886038 6.131328 45 H 2.556097 3.926757 3.539932 8.133376 4.485730 46 H 2.767020 4.796514 4.187920 8.574016 5.084249 47 H 2.690500 4.482186 4.395344 9.435563 5.581936 48 H 3.436352 5.706913 5.403329 10.241744 6.526342 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036879 9.077986 9.032042 7.923374 6.713078 27 C 8.699055 9.606448 9.360526 8.138295 7.054097 28 C 10.082315 10.989717 10.719050 9.474668 8.415055 29 C 10.847279 11.854357 11.709783 10.519735 9.378699 30 C 10.332494 11.439693 11.458107 10.362611 9.132389 31 C 8.979041 10.110209 10.190368 9.147508 7.885486 32 H 7.943641 8.395264 8.128023 7.365023 6.854846 33 H 9.105266 10.072002 10.136095 9.237096 8.178793 34 H 5.104358 5.999803 5.847219 4.730685 3.536763 35 H 6.804397 8.074372 8.403292 7.546322 6.171298 36 H 2.932213 4.252795 5.275675 5.288838 4.291822 37 H 1.085023 2.132935 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248799 9.041566 8.664539 7.390542 6.407662 42 H 11.924374 12.920362 12.746739 11.535997 10.416937 43 H 11.065030 12.224426 12.325616 11.275699 10.012768 44 H 7.095833 8.254566 8.567909 7.791584 6.555197 45 H 5.426079 6.526907 6.826061 6.107585 4.917571 46 H 6.441023 7.428546 7.307744 6.150741 4.920205 47 H 6.779436 7.936110 8.091529 7.126729 5.814442 48 H 7.832108 8.935126 8.935184 7.822348 6.540131 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629906 5.619071 6.440084 7.202256 7.211443 33 H 3.172069 3.703024 4.116857 4.106647 3.623222 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302222 8.312808 9.601028 10.033284 9.220306 37 H 8.340955 9.144524 10.515114 11.166624 10.527357 38 H 10.056294 10.630410 12.016030 12.851390 12.390616 39 H 8.145690 8.175623 9.457344 10.594619 10.579471 40 H 5.894175 6.118559 7.456548 8.468906 8.314529 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717397 6.142305 5.437674 46 H 3.324184 3.653526 4.732288 5.436888 5.220202 47 H 4.007456 4.726535 5.637322 5.957366 5.402894 48 H 2.666444 3.192164 3.926548 4.232578 3.843508 31 32 33 34 35 31 C 0.000000 32 H 6.474627 0.000000 33 H 3.117316 4.163052 0.000000 34 H 4.435089 5.036642 4.986963 0.000000 35 H 2.835092 7.123748 4.777174 3.475617 0.000000 36 H 7.860578 8.756933 8.545847 5.217596 5.207685 37 H 9.150226 8.398951 9.278602 5.632694 6.818065 38 H 11.044922 9.150120 10.910418 7.023281 8.942727 39 H 9.441973 7.419238 9.515310 5.019744 8.084177 40 H 7.127326 6.491017 7.595095 2.753066 5.630429 41 H 3.369629 5.282309 4.264241 3.172368 4.523660 42 H 3.390745 7.983887 4.873749 6.933488 6.066399 43 H 2.136478 7.999748 4.121409 6.557029 4.578823 44 H 2.812316 5.156040 2.675545 3.644547 2.557510 45 H 4.109064 4.601944 3.786095 2.558159 3.022569 46 H 4.247105 7.425423 6.268178 2.647005 3.063004 47 H 4.426435 8.600798 6.839896 3.875616 2.512435 48 H 3.062672 7.887870 5.748521 3.742695 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312323 0.000000 38 H 4.712325 2.456640 0.000000 39 H 6.302782 4.960080 4.306718 0.000000 40 H 4.763978 4.301182 4.959073 2.472384 0.000000 41 H 8.208478 8.804997 10.087252 7.326250 5.427360 42 H 11.096041 12.249685 13.922770 11.569294 9.486813 43 H 9.734053 11.176909 13.144246 11.544596 9.236340 44 H 6.031469 7.107725 9.061907 8.306666 6.113708 45 H 4.832188 5.528435 7.345219 6.678892 4.606612 46 H 5.807442 6.876692 8.453531 6.377402 4.041558 47 H 5.372291 6.965093 8.864921 7.545371 5.158043 48 H 6.703047 8.112078 9.924214 8.087390 5.702747 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481227 5.994778 4.537598 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494565 6.391081 6.054788 4.766834 4.410029 47 H 4.896180 6.870490 5.981921 4.905977 4.824389 48 H 3.557189 5.128725 4.539433 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846533627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000023 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2262. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3014 2546. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2262. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2421 1731. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000026 0.000000616 0.000000274 2 9 0.000000271 0.000001060 0.000000646 3 9 -0.000000387 0.000000436 -0.000000065 4 8 -0.000000126 -0.000000029 -0.000000206 5 7 0.000000594 -0.000000138 0.000000173 6 7 0.000000823 -0.000000590 0.000000487 7 7 0.000000775 -0.000000573 0.000000403 8 7 -0.000000210 0.000000003 -0.000000112 9 7 -0.000000460 -0.000001983 -0.000001124 10 6 0.000000824 -0.000000695 0.000000184 11 6 0.000000973 0.000000181 0.000000629 12 6 0.000000423 0.000000019 0.000000336 13 6 0.000000110 0.000000373 0.000000169 14 6 -0.000000144 0.000000574 0.000000167 15 6 -0.000000543 0.000000781 -0.000000038 16 6 -0.000000097 0.000000413 -0.000000014 17 6 -0.000000038 0.000000212 -0.000000001 18 6 -0.000000180 -0.000000118 0.000000042 19 6 -0.000000284 -0.000001715 -0.000000860 20 6 -0.000000195 -0.000000493 -0.000000283 21 6 -0.000000066 -0.000000651 -0.000000441 22 6 -0.000000111 -0.000001052 -0.000000550 23 6 -0.000000405 -0.000001238 -0.000000728 24 6 -0.000000482 -0.000001094 -0.000000813 25 6 -0.000000412 -0.000000735 -0.000000504 26 6 0.000000029 0.000000530 0.000000258 27 6 -0.000000108 0.000000368 -0.000000020 28 6 -0.000000215 0.000000565 0.000000136 29 6 -0.000000030 0.000000937 0.000000334 30 6 0.000000146 0.000001081 0.000000467 31 6 0.000000090 0.000000918 0.000000446 32 1 0.000000894 -0.000001053 0.000000177 33 1 0.000000854 0.000000190 0.000000691 34 1 -0.000000175 -0.000000142 -0.000000082 35 1 -0.000000035 0.000000905 0.000000328 36 1 0.000000039 0.000000172 0.000000062 37 1 0.000000089 -0.000000486 -0.000000157 38 1 -0.000000011 -0.000001183 -0.000000494 39 1 -0.000000582 -0.000001297 -0.000000894 40 1 -0.000000493 -0.000000596 -0.000000584 41 1 -0.000000280 0.000000114 -0.000000142 42 1 -0.000000085 0.000001065 0.000000395 43 1 0.000000214 0.000001358 0.000000714 44 1 0.000000578 0.000000459 0.000000525 45 1 0.000000467 0.000000053 0.000000410 46 1 -0.000000706 0.000000529 -0.000000263 47 1 -0.000000711 0.000000973 -0.000000069 48 1 -0.000000595 0.000000974 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001983 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000045 Search for a local minimum. Step number 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= -4.55D-12 DEPred=-1.71D-11 R= 2.65D-01 Trust test= 2.65D-01 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.98653537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 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0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 -0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.680269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979010 6.698544 2 9 0 -1.994852 10.816556 2.790161 3 9 0 2.389856 9.347517 -0.042768 4 8 0 1.083862 8.428605 4.478996 5 7 0 1.111219 11.213435 5.091373 6 7 0 2.123745 10.940272 5.942237 7 7 0 2.684210 12.647511 4.567204 8 7 0 -0.489078 7.380163 6.492151 9 7 0 3.766015 4.200576 11.973166 10 6 0 3.039603 11.825021 5.587925 11 6 0 1.462965 12.228914 4.281326 12 6 0 -0.109881 10.438921 5.113594 13 6 0 -0.053385 9.196319 4.181821 14 6 0 -1.352371 8.343991 4.379154 15 6 0 -1.368975 7.118753 3.455543 16 6 0 -1.474969 7.895320 5.809770 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981155 4.682665 11.262832 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110429 6.363697 10.063709 22 6 0 0.820131 5.787980 10.913045 23 6 0 2.016448 5.274524 10.390345 24 6 0 2.266071 5.346413 9.012744 25 6 0 1.325720 5.921533 8.172208 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187494 9.285901 1.973625 28 6 0 1.301714 9.710970 0.658687 29 6 0 0.337329 10.494434 0.043744 30 6 0 -0.781227 10.861124 0.785600 31 6 0 -0.893295 10.436209 2.099749 32 1 0 3.996167 11.881745 6.090251 33 1 0 0.807137 12.628782 3.520616 34 1 0 0.900369 7.982361 5.329519 35 1 0 -2.211013 8.978548 4.143418 36 1 0 -2.733786 7.069901 8.960447 37 1 0 -1.020521 6.777264 10.485574 38 1 0 0.631005 5.740858 11.980034 39 1 0 3.191131 4.949423 8.608506 40 1 0 1.514301 5.970399 7.105662 41 1 0 1.960588 8.673586 2.420555 42 1 0 0.460209 10.807774 -0.986854 43 1 0 -1.568149 11.472148 0.357354 44 1 0 -0.941387 11.088182 4.835029 45 1 0 -0.252761 10.114978 6.145853 46 1 0 -0.488801 6.497080 3.635189 47 1 0 -2.263934 6.518199 3.637243 48 1 0 -1.370865 7.426654 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926372 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795452 0.000000 5 N 5.446425 3.885970 5.610344 2.851496 0.000000 6 N 5.936391 5.187844 6.199029 3.087215 1.350480 7 N 7.632556 5.329530 5.677010 4.513099 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383732 9 N 9.349359 12.699857 13.144104 9.012922 10.177780 10 C 7.217040 5.847241 6.185863 4.073117 2.083091 11 C 6.596612 4.021794 5.278197 3.824283 1.345771 12 C 4.088689 3.015637 5.833345 2.422624 1.446184 13 C 4.036796 2.886378 4.882565 1.403933 2.500468 14 C 2.848637 3.008531 5.879176 2.439746 3.848407 15 C 3.715609 3.808964 5.597712 2.963035 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267827 17 C 1.714705 6.345600 9.526644 4.978048 5.926462 18 C 2.543279 6.358553 8.776420 4.073327 5.346278 19 C 8.189045 11.583239 12.244471 7.978234 9.177937 20 C 3.982949 7.642464 9.473313 4.750202 6.058734 21 C 4.699424 8.734043 10.830304 6.072825 7.052412 22 C 6.073968 9.959516 11.626013 6.959845 7.963176 23 C 6.764815 10.225822 11.206183 6.764761 8.010568 24 C 6.297195 9.316569 9.900830 5.608243 7.150719 25 C 4.981851 7.997117 8.964127 4.470316 6.127135 26 C 5.267684 2.375001 3.626988 2.359587 3.018939 27 C 6.424919 3.624495 2.348469 2.650015 3.666273 28 C 7.595265 4.078340 1.344689 4.035676 4.684271 29 C 7.843590 3.617407 2.352822 4.949385 5.156978 30 C 6.931105 2.343744 3.610120 4.799675 4.716477 31 C 5.610746 1.354533 4.068748 3.687877 3.684015 32 H 8.004071 6.922249 6.827625 4.796023 3.125272 33 H 6.778779 3.415973 5.096018 4.317007 2.136106 34 H 4.101051 4.781559 5.739659 0.977851 3.246692 35 H 2.845503 2.292663 6.231234 3.357268 4.114676 36 H 2.448743 7.256437 10.606465 6.041847 6.850012 37 H 4.423624 8.745547 11.361464 6.575283 7.302146 38 H 6.770361 10.821812 12.674751 7.980892 8.810980 39 H 7.122468 9.755553 9.738060 5.796391 7.478911 40 H 4.926279 7.377191 7.954343 3.623180 5.631098 41 H 6.561192 4.513805 2.589675 2.250742 3.782265 42 H 8.877062 4.504802 2.597535 5.993738 6.126436 43 H 7.373268 2.555470 4.509985 5.769250 5.445813 44 H 4.151672 2.316259 6.157921 3.361807 2.072339 45 H 3.496625 3.845486 6.772846 2.721916 2.044254 46 H 4.208793 4.651896 5.471656 2.629842 5.188886 47 H 3.463758 4.389285 6.573072 3.945369 5.962498 48 H 4.611296 3.468071 4.882077 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450126 6.443612 0.000000 9 N 9.191989 11.285800 7.632635 0.000000 10 C 1.321785 1.358185 5.746824 9.971516 0.000000 11 C 2.203600 1.322266 5.675263 11.354411 2.087132 12 C 2.434560 3.603242 3.376421 10.049540 3.473545 13 C 3.298534 4.421953 2.970838 10.012508 4.295786 14 C 4.611646 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172308 10.365026 6.792023 16 C 4.715932 6.436308 1.304995 8.894183 5.989418 17 C 6.035498 8.042898 2.306719 7.760582 7.351299 18 C 5.249692 7.376250 1.378657 6.862565 6.556949 19 C 8.258422 10.409533 6.486787 1.163181 9.122567 20 C 5.640063 7.879839 2.462896 5.393198 6.865536 21 C 6.551573 8.803857 3.732640 4.832384 7.731844 22 C 7.276981 9.528781 4.877846 3.510262 8.350379 23 C 7.204018 9.418907 5.089920 2.592233 8.186519 24 C 6.382752 8.558253 4.252102 3.510965 7.368859 25 C 5.549536 7.751150 2.871182 4.833634 6.668364 26 C 4.025740 4.383103 4.427476 11.346583 4.661253 27 C 4.400385 4.501914 5.182645 11.510870 4.789635 28 C 5.486604 5.080460 6.532144 12.823988 5.637984 29 C 6.179180 5.532204 7.208577 13.916883 6.309571 30 C 5.919124 5.431479 6.690827 13.791372 6.212099 31 C 4.911346 4.876139 5.366191 12.572854 5.437266 32 H 2.101011 2.151116 6.367354 9.677914 1.081925 33 H 3.232455 2.149208 6.169133 12.297772 3.147015 34 H 3.259035 5.052409 1.909168 8.164059 4.405579 35 H 5.086671 6.132217 3.322114 10.948006 6.144752 36 H 6.905430 8.931125 3.350740 7.717313 8.204700 37 H 6.918017 9.122058 4.073493 5.635883 8.121049 38 H 8.106613 10.337677 5.835989 3.492965 9.147538 39 H 6.643687 8.709171 4.891972 3.494596 7.511373 40 H 5.140488 7.238528 2.525342 5.647574 6.237521 41 H 4.191268 4.574255 4.924601 10.701390 4.596525 42 H 7.127216 6.259263 8.281617 14.917960 7.135529 43 H 6.715943 6.098104 7.452817 14.705651 6.979597 44 H 3.262333 3.955779 4.086569 10.979606 4.118018 45 H 2.523955 4.187081 2.766764 9.224331 3.751692 46 H 5.647107 6.983155 2.990329 9.638426 6.682048 47 H 6.642247 7.932050 3.470388 10.546055 7.752098 48 H 6.087271 6.954635 4.179377 11.327152 6.993954 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543996 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454139 2.969518 2.522641 1.504326 2.481264 17 C 7.214220 4.789518 4.817902 3.915590 4.672660 18 C 6.679913 4.387727 4.270432 3.670836 4.346816 19 C 10.391930 8.972297 8.928730 8.920190 9.263472 20 C 7.398478 5.368949 5.283190 4.933639 5.478400 21 C 8.385243 6.411793 6.528676 6.146394 6.769188 22 C 9.267069 7.491983 7.595340 7.344705 7.885270 23 C 9.273079 7.683513 7.629577 7.543539 7.934339 24 C 8.390477 6.839748 6.598444 6.599148 6.872934 25 C 7.412210 5.641176 5.343158 5.237149 5.562521 26 C 3.318751 2.518393 1.525001 2.537999 2.998040 27 C 3.750026 3.587763 2.534549 3.622800 3.664444 28 C 4.414698 4.729558 3.809677 4.770186 4.655597 29 C 4.715143 5.089838 4.354474 5.125940 5.093827 30 C 4.373483 4.400056 3.851707 4.424454 4.634586 31 C 3.677639 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220392 6.637049 7.642809 33 H 1.081057 2.859019 3.599929 4.874423 5.924536 34 H 4.410038 2.664942 1.923682 2.471601 3.067169 35 H 4.907342 2.736546 2.168929 1.093389 2.154307 36 H 8.131563 5.747474 5.877199 4.951753 5.671777 37 H 8.624436 6.564691 6.820886 6.312934 7.046941 38 H 10.102333 8.352767 8.556911 8.275474 8.863716 39 H 8.643034 7.296964 6.939636 7.074880 7.214816 40 H 6.866478 5.154997 4.627423 4.613631 4.791175 41 H 4.043569 3.828277 2.726058 3.862698 3.817681 42 H 5.547871 6.138120 5.438361 6.176545 6.057201 43 H 5.015766 5.080937 4.701113 5.099686 5.347009 44 H 2.718228 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089401 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241325 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161827 3.764071 2.486884 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291533 6.763582 27 C 4.872210 7.236516 6.551007 10.521234 7.366524 28 C 6.127007 8.529815 7.904014 11.855474 8.746311 29 C 6.579275 8.992527 8.553770 12.908695 9.547263 30 C 5.875334 8.224130 7.968029 12.731900 9.097778 31 C 4.534172 6.862468 6.616148 11.492464 7.770220 32 H 6.775218 7.952562 7.069772 8.922589 7.168509 33 H 5.731832 7.624305 7.225370 11.305266 8.091919 34 H 2.424963 4.174892 3.159769 7.100836 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940668 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187384 5.883513 4.634031 2.675948 3.408586 40 H 3.784229 4.035144 2.687722 4.592601 2.152537 41 H 4.888304 7.131446 6.270169 9.754736 6.898845 42 H 7.643389 10.059171 9.630046 13.925765 10.617330 43 H 6.521597 8.786903 8.671808 13.628012 9.876388 44 H 3.380710 5.140483 5.009552 9.886033 6.131317 45 H 2.556096 3.926745 3.539924 8.133371 4.485721 46 H 2.767021 4.796520 4.187921 8.574010 5.084247 47 H 2.690501 4.482195 4.395347 9.435558 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077973 9.032042 7.923387 6.713093 27 C 8.699043 9.606438 9.360528 8.138310 7.054113 28 C 10.082303 10.989706 10.719051 9.474682 8.415070 29 C 10.847266 11.854346 11.709784 10.519749 9.378713 30 C 10.332479 11.439680 11.458106 10.362623 9.132402 31 C 8.979025 10.110196 10.190367 9.147519 7.885498 32 H 7.943636 8.395268 8.128066 7.365104 6.854923 33 H 9.105234 10.071979 10.136109 9.237145 8.178840 34 H 5.104345 5.999793 5.847219 4.730698 3.536780 35 H 6.804392 8.074368 8.403292 7.546325 6.171302 36 H 2.932220 4.252798 5.275671 5.288829 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248788 9.041557 8.664542 7.390558 6.407680 42 H 11.924361 12.920351 12.746740 11.536011 10.416951 43 H 11.065015 12.224413 12.325615 11.275710 10.012779 44 H 7.095798 8.254537 8.567902 7.791598 6.555212 45 H 5.426045 6.526878 6.826054 6.107601 4.917591 46 H 6.441027 7.428548 7.307739 6.150728 4.920192 47 H 6.779448 7.936118 8.091525 7.126713 5.814424 48 H 7.832110 8.935127 8.935180 7.822339 6.540123 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629887 5.619044 6.440049 7.202220 7.211413 33 H 3.172095 3.703067 4.116901 4.106677 3.623235 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302219 8.312808 9.601027 10.033282 9.220302 37 H 8.340928 9.144500 10.515091 11.166599 10.527330 38 H 10.056275 10.630392 12.016012 12.851371 12.390596 39 H 8.145714 8.175650 9.457370 10.594644 10.579494 40 H 5.894205 6.118591 7.456578 8.468934 8.314555 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744966 3.995996 4.936603 4.994403 4.058951 45 H 3.462985 4.491012 5.717395 6.142306 5.437676 46 H 3.324187 3.653530 4.732293 5.436893 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402895 48 H 2.666445 3.192165 3.926550 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474605 0.000000 33 H 3.117324 4.163051 0.000000 34 H 4.435089 5.036653 4.986988 0.000000 35 H 2.835090 7.123748 4.777166 3.475618 0.000000 36 H 7.860573 8.756948 8.545821 5.217596 5.207686 37 H 9.150198 8.398914 9.278537 5.632671 6.818055 38 H 11.044901 9.150102 10.910375 7.023265 8.942721 39 H 9.441995 7.419352 9.515388 5.019767 8.084183 40 H 7.127351 6.491127 7.595176 2.753105 5.630436 41 H 3.369629 5.282285 4.264289 3.172369 4.523660 42 H 3.390745 7.983848 4.873778 6.933489 6.066397 43 H 2.136478 7.999718 4.121409 6.557029 4.578820 44 H 2.812319 5.156041 2.675531 3.644546 2.557505 45 H 4.109067 4.601950 3.786088 2.558157 3.022576 46 H 4.247108 7.425422 6.268201 2.647000 3.063004 47 H 4.426436 8.600798 6.839905 3.875614 2.512435 48 H 3.062674 7.887860 5.748539 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312342 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302771 4.960081 4.306718 0.000000 40 H 4.763966 4.301181 4.959073 2.472386 0.000000 41 H 8.208479 8.804975 10.087235 7.326279 5.427395 42 H 11.096039 12.249660 13.922751 11.569319 9.486839 43 H 9.734048 11.176882 13.144225 11.544618 9.236363 44 H 6.031447 7.107668 9.061865 8.306696 6.113745 45 H 4.832176 5.528379 7.345178 6.678923 4.606656 46 H 5.807448 6.876701 8.453537 6.377384 4.041534 47 H 5.372302 6.965115 8.864936 7.545346 5.158010 48 H 6.703053 8.112083 9.924217 8.087377 5.702733 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994782 4.537602 0.000000 45 H 4.566658 7.201652 6.089243 1.771889 0.000000 46 H 3.494569 6.391086 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981922 4.905972 4.824392 48 H 3.557189 5.128729 4.539436 4.414293 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844328655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000025 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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2301 2144. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1863. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2459 1406. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000040 0.000000628 0.000000249 2 9 0.000000329 0.000001049 0.000000637 3 9 -0.000000346 0.000000407 -0.000000067 4 8 -0.000000100 -0.000000026 0.000000011 5 7 0.000000583 -0.000000186 0.000000574 6 7 0.000000595 -0.000000531 0.000000048 7 7 0.000001138 -0.000000440 0.000000657 8 7 -0.000000103 0.000000054 -0.000000137 9 7 -0.000000395 -0.000002002 -0.000001070 10 6 0.000000908 -0.000000575 0.000000245 11 6 0.000000804 -0.000000237 0.000000370 12 6 0.000000433 0.000000299 0.000000405 13 6 -0.000000041 0.000000233 0.000000150 14 6 -0.000000164 0.000000662 0.000000121 15 6 -0.000000592 0.000000777 -0.000000087 16 6 -0.000000198 0.000000416 0.000000132 17 6 -0.000000090 0.000000191 0.000000088 18 6 -0.000000164 -0.000000065 -0.000000241 19 6 -0.000000479 -0.000001624 -0.000001012 20 6 -0.000000187 -0.000000514 -0.000000363 21 6 -0.000000088 -0.000000695 -0.000000217 22 6 -0.000000160 -0.000001064 -0.000000484 23 6 -0.000000232 -0.000001312 -0.000000735 24 6 -0.000000385 -0.000001122 -0.000000676 25 6 -0.000000362 -0.000000697 -0.000000596 26 6 -0.000000030 0.000000550 0.000000190 27 6 -0.000000195 0.000000389 0.000000071 28 6 -0.000000182 0.000000598 0.000000060 29 6 -0.000000084 0.000000912 0.000000359 30 6 0.000000101 0.000001087 0.000000542 31 6 0.000000176 0.000000875 0.000000448 32 1 0.000000905 -0.000001051 0.000000205 33 1 0.000000808 0.000000230 0.000000610 34 1 -0.000000138 -0.000000102 -0.000000213 35 1 -0.000000007 0.000000851 0.000000356 36 1 -0.000000037 0.000000199 0.000000055 37 1 0.000000076 -0.000000538 -0.000000161 38 1 -0.000000046 -0.000001196 -0.000000520 39 1 -0.000000592 -0.000001253 -0.000000922 40 1 -0.000000470 -0.000000581 -0.000000546 41 1 -0.000000271 0.000000097 -0.000000139 42 1 -0.000000087 0.000001081 0.000000370 43 1 0.000000232 0.000001362 0.000000697 44 1 0.000000596 0.000000417 0.000000609 45 1 0.000000488 0.000000003 0.000000285 46 1 -0.000000702 0.000000514 -0.000000260 47 1 -0.000000687 0.000000983 -0.000000078 48 1 -0.000000597 0.000000947 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002002 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000035 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -1.36D-12 DEPred=-1.68D-11 R= 8.12D-02 Trust test= 8.12D-02 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.94830892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 -0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09361 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 -0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 -0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00000 -0.00000 3.11677 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11409 -0.00000 0.00000 0.00000 0.00000 -3.11409 D13 0.03886 0.00000 0.00000 0.00000 0.00000 0.03886 D14 -1.55658 -0.00000 0.00000 -0.00001 -0.00001 -1.55659 D15 2.58039 -0.00000 0.00000 -0.00002 -0.00002 2.58037 D16 0.54179 -0.00000 0.00000 -0.00002 -0.00002 0.54177 D17 1.55218 -0.00000 0.00000 -0.00002 -0.00002 1.55216 D18 -0.59404 -0.00000 0.00000 -0.00002 -0.00002 -0.59406 D19 -2.63264 -0.00000 0.00000 -0.00002 -0.00002 -2.63266 D20 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 -0.00000 0.00000 -0.00000 -0.00000 3.13177 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D27 -3.12397 0.00000 0.00000 0.00000 0.00000 -3.12397 D28 0.01389 -0.00000 0.00000 -0.00000 -0.00000 0.01389 D29 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0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.682763D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979008 6.698545 2 9 0 -1.994854 10.816560 2.790160 3 9 0 2.389847 9.347508 -0.042772 4 8 0 1.083859 8.428609 4.478996 5 7 0 1.111224 11.213431 5.091374 6 7 0 2.123737 10.940271 5.942254 7 7 0 2.684234 12.647487 4.567205 8 7 0 -0.489079 7.380169 6.492153 9 7 0 3.766023 4.200588 11.973165 10 6 0 3.039607 11.825008 5.587942 11 6 0 1.462990 12.228895 4.281317 12 6 0 -0.109882 10.438926 5.113591 13 6 0 -0.053389 9.196322 4.181820 14 6 0 -1.352375 8.343996 4.379156 15 6 0 -1.368983 7.118757 3.455545 16 6 0 -1.474971 7.895324 5.809772 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863879 7.030633 7.772014 19 6 0 2.981161 4.682674 11.262831 20 6 0 0.123824 6.434242 8.682001 21 6 0 -0.110441 6.363671 10.063706 22 6 0 0.820121 5.787956 10.913041 23 6 0 2.016452 5.274531 10.390344 24 6 0 2.266088 5.346447 9.012747 25 6 0 1.325735 5.921564 8.172211 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187488 9.285898 1.973622 28 6 0 1.301708 9.710965 0.658683 29 6 0 0.337323 10.494430 0.043741 30 6 0 -0.781231 10.861123 0.785597 31 6 0 -0.893298 10.436210 2.099747 32 1 0 3.996164 11.881732 6.090281 33 1 0 0.807175 12.628757 3.520592 34 1 0 0.900366 7.982365 5.329519 35 1 0 -2.211016 8.978554 4.143422 36 1 0 -2.733788 7.069896 8.960446 37 1 0 -1.020545 6.777214 10.485570 38 1 0 0.630985 5.740813 11.980028 39 1 0 3.191158 4.949479 8.608511 40 1 0 1.514325 5.970450 7.105668 41 1 0 1.960581 8.673582 2.420553 42 1 0 0.460202 10.807768 -0.986858 43 1 0 -1.568153 11.472149 0.357352 44 1 0 -0.941383 11.088192 4.835022 45 1 0 -0.252767 10.114985 6.145850 46 1 0 -0.488809 6.497083 3.635189 47 1 0 -2.263942 6.518206 3.637247 48 1 0 -1.370875 7.426658 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926377 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795453 0.000000 5 N 5.446429 3.885976 5.610348 2.851490 0.000000 6 N 5.936385 5.187850 6.199052 3.087219 1.350480 7 N 7.632562 5.329544 5.677008 4.513083 2.192174 8 N 2.556075 5.270759 7.407016 2.761550 4.383726 9 N 9.349360 12.699857 13.144101 9.012921 10.177769 10 C 7.217037 5.847252 6.185882 4.073113 2.083092 11 C 6.596623 4.021806 5.278181 3.824264 1.345771 12 C 4.088696 3.015636 5.833345 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715605 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233433 7.162257 2.933081 4.267825 17 C 1.714705 6.345605 9.526643 4.978048 5.926464 18 C 2.543279 6.358555 8.776419 4.073327 5.346276 19 C 8.189046 11.583240 12.244468 7.978233 9.177927 20 C 3.982950 7.642467 9.473312 4.750201 6.058730 21 C 4.699424 8.734054 10.830310 6.072833 7.052426 22 C 6.073968 9.959525 11.626018 6.959852 7.963186 23 C 6.764816 10.225824 11.206181 6.764760 8.010560 24 C 6.297196 9.316563 9.900820 5.608234 7.150691 25 C 4.981853 7.997110 8.964116 4.470304 6.127107 26 C 5.267686 2.375001 3.626988 2.359587 3.018943 27 C 6.424919 3.624495 2.348469 2.650015 3.666276 28 C 7.595266 4.078340 1.344689 4.035676 4.684276 29 C 7.843592 3.617407 2.352822 4.949386 5.156984 30 C 6.931108 2.343744 3.610120 4.799675 4.716484 31 C 5.610749 1.354533 4.068748 3.687877 3.684021 32 H 8.004063 6.922260 6.827656 4.796022 3.125272 33 H 6.778798 3.415985 5.095980 4.316983 2.136106 34 H 4.101051 4.781559 5.739659 0.977851 3.246685 35 H 2.845503 2.292664 6.231235 3.357268 4.114677 36 H 2.448742 7.256441 10.606464 6.041848 6.850016 37 H 4.423623 8.745566 11.361477 6.575298 7.302178 38 H 6.770360 10.821825 12.674761 7.980904 8.811001 39 H 7.122470 9.755540 9.738042 5.796374 7.478869 40 H 4.926282 7.377176 7.954323 3.623155 5.631050 41 H 6.561191 4.513804 2.589675 2.250742 3.782265 42 H 8.877063 4.504802 2.597535 5.993739 6.126442 43 H 7.373272 2.555470 4.509985 5.769251 5.445821 44 H 4.151687 2.316257 6.157918 3.361806 2.072340 45 H 3.496628 3.845481 6.772848 2.721918 2.044253 46 H 4.208788 4.651895 5.471652 2.629845 5.188884 47 H 3.463751 4.389284 6.573070 3.945371 5.962497 48 H 4.611292 3.468069 4.882076 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450115 6.443600 0.000000 9 N 9.191971 11.285771 7.632635 0.000000 10 C 1.321785 1.358185 5.746810 9.971486 0.000000 11 C 2.203600 1.322266 5.675255 11.354392 2.087132 12 C 2.434560 3.603242 3.376422 10.049541 3.473545 13 C 3.298539 4.421949 2.970838 10.012508 4.295788 14 C 4.611646 5.903355 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172310 10.365030 6.792023 16 C 4.715925 6.436303 1.304995 8.894184 5.989411 17 C 6.035489 8.042899 2.306719 7.760583 7.351291 18 C 5.249680 7.376243 1.378657 6.862566 6.556936 19 C 8.258404 10.409506 6.486788 1.163181 9.122539 20 C 5.640049 7.879825 2.462897 5.393198 6.865518 21 C 6.551578 8.803866 3.732643 4.832384 7.731847 22 C 7.276984 9.528783 4.877848 3.510261 8.350377 23 C 7.204001 9.418883 5.089921 2.592233 8.186493 24 C 6.382716 8.558205 4.252101 3.510965 7.368811 25 C 5.549499 7.751105 2.871179 4.833634 6.668318 26 C 4.025754 4.383105 4.427475 11.346583 4.661265 27 C 4.400404 4.501911 5.182644 11.510868 4.789649 28 C 5.486625 5.080461 6.532143 12.823986 5.638003 29 C 6.179200 5.532213 7.208577 13.916882 6.309592 30 C 5.919139 5.431492 6.690827 13.791371 6.212117 31 C 4.911358 4.876149 5.366191 12.572853 5.437280 32 H 2.101011 2.151116 6.367337 9.677876 1.081925 33 H 3.232455 2.149209 6.169127 12.297757 3.147015 34 H 3.259032 5.052392 1.909166 8.164059 4.405569 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905421 8.931128 3.350740 7.717315 8.204692 37 H 6.918039 9.122090 4.073498 5.635882 8.121072 38 H 8.106626 10.337694 5.835992 3.492965 9.147549 39 H 6.643637 8.709102 4.891969 3.494597 7.511305 40 H 5.140431 7.238460 2.525338 5.647573 6.237454 41 H 4.191287 4.574245 4.924599 10.701388 4.596536 42 H 7.127236 6.259273 8.281616 14.917958 7.135552 43 H 6.715957 6.098121 7.452817 14.705650 6.979616 44 H 3.262331 3.955783 4.086575 10.979610 4.118018 45 H 2.523949 4.187082 2.766766 9.224336 3.751688 46 H 5.647111 6.983145 2.990332 9.638430 6.682047 47 H 6.642247 7.932046 3.470390 10.546059 7.752097 48 H 6.087278 6.954633 4.179379 11.327155 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214227 4.789525 4.817904 3.915590 4.672657 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391913 8.972299 8.928731 8.920191 9.263475 20 C 7.398472 5.368954 5.283191 4.933639 5.478400 21 C 8.385258 6.411813 6.528686 6.146397 6.769185 22 C 9.267079 7.491999 7.595348 7.344708 7.885268 23 C 9.273064 7.683515 7.629578 7.543540 7.934342 24 C 8.390441 6.839737 6.598436 6.599147 6.872940 25 C 7.412174 5.641163 5.343149 5.237148 5.562527 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750012 3.587764 2.534549 3.622800 3.664442 28 C 4.414687 4.729558 3.809677 4.770186 4.655595 29 C 4.715140 5.089838 4.354474 5.125940 5.093825 30 C 4.373486 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642811 33 H 1.081057 2.859020 3.599917 4.874420 5.924525 34 H 4.410021 2.664942 1.923682 2.471601 3.067171 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131572 5.747481 5.877201 4.951752 5.671773 37 H 8.624473 6.564724 6.820904 6.312940 7.046936 38 H 10.102356 8.352790 8.556924 8.275478 8.863713 39 H 8.642978 7.296942 6.939622 7.074877 7.214825 40 H 6.866420 5.154968 4.627403 4.613627 4.791187 41 H 4.043549 3.828278 2.726058 3.862697 3.817680 42 H 5.547869 6.138120 5.438361 6.176545 6.057199 43 H 5.015774 5.080936 4.701112 5.099687 5.347007 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732535 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979282 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291533 6.763583 27 C 4.872210 7.236516 6.551006 10.521233 7.366523 28 C 6.127006 8.529815 7.904013 11.855473 8.746310 29 C 6.579276 8.992528 8.553770 12.908694 9.547263 30 C 5.875335 8.224133 7.968030 12.731899 9.097779 31 C 4.534173 6.862471 6.616150 11.492464 7.770222 32 H 6.775209 7.952548 7.069753 8.922553 7.168485 33 H 5.731834 7.624319 7.225373 11.305252 8.091917 34 H 2.424962 4.174892 3.159768 7.100835 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270167 9.754733 6.898844 42 H 7.643389 10.059172 9.630046 13.925764 10.617330 43 H 6.521598 8.786907 8.671810 13.628012 9.876389 44 H 3.380718 5.140498 5.009562 9.886037 6.131326 45 H 2.556096 3.926752 3.539930 8.133376 4.485728 46 H 2.767020 4.796516 4.187921 8.574014 5.084248 47 H 2.690501 4.482190 4.395345 9.435561 5.581937 48 H 3.436352 5.706915 5.403329 10.241742 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077981 9.032042 7.923378 6.713084 27 C 8.699051 9.606444 9.360527 8.138300 7.054103 28 C 10.082311 10.989713 10.719050 9.474673 8.415060 29 C 10.847274 11.854353 11.709783 10.519740 9.378704 30 C 10.332489 11.439688 11.458107 10.362615 9.132394 31 C 8.979035 10.110204 10.190367 9.147512 7.885490 32 H 7.943633 8.395259 8.128033 7.365048 6.854870 33 H 9.105254 10.071993 10.136099 9.237112 8.178809 34 H 5.104353 5.999799 5.847219 4.730690 3.536770 35 H 6.804395 8.074371 8.403292 7.546323 6.171300 36 H 2.932216 4.252796 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664540 7.390547 6.407668 42 H 11.924369 12.920358 12.746739 11.536002 10.416942 43 H 11.065025 12.224422 12.325616 11.275703 10.012772 44 H 7.095822 8.254557 8.567908 7.791591 6.555204 45 H 5.426068 6.526897 6.826060 6.107592 4.917580 46 H 6.441024 7.428546 7.307742 6.150736 4.920200 47 H 6.779441 7.936113 8.091528 7.126723 5.814435 48 H 7.832109 8.935127 8.935183 7.822344 6.540128 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619065 6.440076 7.202248 7.211437 33 H 3.172076 3.703035 4.116868 4.106654 3.623225 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312808 9.601028 10.033283 9.220305 37 H 8.340945 9.144515 10.515106 11.166615 10.527347 38 H 10.056287 10.630403 12.016023 12.851383 12.390609 39 H 8.145699 8.175633 9.457353 10.594628 10.579479 40 H 5.894186 6.118571 7.456559 8.468916 8.314539 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995994 4.936600 4.994399 4.058947 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324185 3.653527 4.732290 5.436890 5.220203 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474622 0.000000 33 H 3.117318 4.163052 0.000000 34 H 4.435089 5.036645 4.986969 0.000000 35 H 2.835092 7.123748 4.777172 3.475618 0.000000 36 H 7.860576 8.756933 8.545839 5.217596 5.207685 37 H 9.150216 8.398931 9.278579 5.632685 6.818061 38 H 11.044914 9.150106 10.910402 7.023274 8.942725 39 H 9.441981 7.419276 9.515335 5.019752 8.084179 40 H 7.127335 6.491055 7.595122 2.753080 5.630431 41 H 3.369629 5.282304 4.264252 3.172369 4.523661 42 H 3.390745 7.983879 4.873756 6.933489 6.066399 43 H 2.136478 7.999741 4.121410 6.557029 4.578822 44 H 2.812316 5.156040 2.675542 3.644547 2.557509 45 H 4.109064 4.601945 3.786093 2.558159 3.022571 46 H 4.247106 7.425423 6.268184 2.647003 3.063004 47 H 4.426435 8.600798 6.839899 3.875615 2.512435 48 H 3.062672 7.887868 5.748526 3.742694 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312330 0.000000 38 H 4.712328 2.456640 0.000000 39 H 6.302778 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208478 8.804988 10.087246 7.326260 5.427373 42 H 11.096040 12.249676 13.922763 11.569303 9.486822 43 H 9.734051 11.176900 13.144239 11.544604 9.236348 44 H 6.031462 7.107706 9.061893 8.306678 6.113723 45 H 4.832182 5.528415 7.345205 6.678905 4.606629 46 H 5.807444 6.876695 8.453533 6.377395 4.041549 47 H 5.372296 6.965102 8.864927 7.545362 5.158031 48 H 6.703050 8.112080 9.924216 8.087385 5.702742 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481227 5.994778 4.537598 0.000000 45 H 4.566661 7.201652 6.089240 1.771889 0.000000 46 H 3.494567 6.391083 6.054789 4.766833 4.410028 47 H 4.896181 6.870491 5.981922 4.905976 4.824390 48 H 3.557189 5.128727 4.539435 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846012428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000016 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1854. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2422 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3117 1483. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000036 0.000000631 0.000000248 2 9 0.000000297 0.000001053 0.000000628 3 9 -0.000000370 0.000000427 -0.000000073 4 8 -0.000000145 -0.000000010 -0.000000175 5 7 0.000000711 -0.000000044 0.000000217 6 7 0.000000733 -0.000000596 0.000000400 7 7 0.000000766 -0.000000475 0.000000320 8 7 -0.000000213 0.000000002 -0.000000075 9 7 -0.000000432 -0.000001999 -0.000001099 10 6 0.000000825 -0.000000793 0.000000300 11 6 0.000000842 0.000000051 0.000000588 12 6 0.000000460 0.000000082 0.000000345 13 6 0.000000098 0.000000365 0.000000166 14 6 -0.000000150 0.000000573 0.000000157 15 6 -0.000000556 0.000000782 -0.000000048 16 6 -0.000000130 0.000000412 0.000000037 17 6 -0.000000000 0.000000211 -0.000000009 18 6 -0.000000126 -0.000000120 -0.000000023 19 6 -0.000000353 -0.000001674 -0.000000918 20 6 -0.000000207 -0.000000480 -0.000000339 21 6 -0.000000056 -0.000000664 -0.000000398 22 6 -0.000000100 -0.000001058 -0.000000545 23 6 -0.000000366 -0.000001257 -0.000000723 24 6 -0.000000486 -0.000001092 -0.000000776 25 6 -0.000000398 -0.000000736 -0.000000508 26 6 0.000000036 0.000000523 0.000000244 27 6 -0.000000142 0.000000371 0.000000024 28 6 -0.000000205 0.000000567 0.000000127 29 6 -0.000000037 0.000000936 0.000000326 30 6 0.000000117 0.000001087 0.000000503 31 6 0.000000101 0.000000909 0.000000453 32 1 0.000000949 -0.000001044 0.000000205 33 1 0.000000887 0.000000188 0.000000714 34 1 -0.000000161 -0.000000139 -0.000000107 35 1 -0.000000028 0.000000892 0.000000336 36 1 0.000000006 0.000000170 0.000000082 37 1 0.000000073 -0.000000498 -0.000000156 38 1 -0.000000026 -0.000001187 -0.000000506 39 1 -0.000000589 -0.000001281 -0.000000902 40 1 -0.000000488 -0.000000591 -0.000000570 41 1 -0.000000284 0.000000113 -0.000000142 42 1 -0.000000085 0.000001070 0.000000385 43 1 0.000000217 0.000001360 0.000000707 44 1 0.000000586 0.000000440 0.000000554 45 1 0.000000472 0.000000055 0.000000371 46 1 -0.000000706 0.000000529 -0.000000263 47 1 -0.000000708 0.000000970 -0.000000073 48 1 -0.000000595 0.000000966 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001999 RMS 0.000000585 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 0.000000031 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -2.68D-11 DEPred=-7.68D-12 R= 3.49D+00 Trust test= 3.49D+00 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.59159688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 -0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 -0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 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D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.644913D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979010 6.698544 2 9 0 -1.994852 10.816556 2.790161 3 9 0 2.389855 9.347516 -0.042768 4 8 0 1.083862 8.428606 4.478996 5 7 0 1.111219 11.213435 5.091373 6 7 0 2.123744 10.940272 5.942237 7 7 0 2.684211 12.647510 4.567204 8 7 0 -0.489078 7.380163 6.492151 9 7 0 3.766016 4.200577 11.973166 10 6 0 3.039604 11.825020 5.587926 11 6 0 1.462966 12.228913 4.281325 12 6 0 -0.109881 10.438922 5.113594 13 6 0 -0.053385 9.196319 4.181821 14 6 0 -1.352371 8.343991 4.379154 15 6 0 -1.368975 7.118753 3.455544 16 6 0 -1.474969 7.895320 5.809770 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981155 4.682665 11.262832 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110430 6.363695 10.063709 22 6 0 0.820131 5.787978 10.913045 23 6 0 2.016448 5.274524 10.390345 24 6 0 2.266072 5.346415 9.012744 25 6 0 1.325721 5.921534 8.172208 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187494 9.285901 1.973625 28 6 0 1.301714 9.710970 0.658687 29 6 0 0.337328 10.494434 0.043744 30 6 0 -0.781227 10.861124 0.785600 31 6 0 -0.893295 10.436209 2.099749 32 1 0 3.996166 11.881745 6.090252 33 1 0 0.807139 12.628780 3.520614 34 1 0 0.900369 7.982361 5.329519 35 1 0 -2.211013 8.978548 4.143418 36 1 0 -2.733786 7.069901 8.960447 37 1 0 -1.020523 6.777260 10.485574 38 1 0 0.631003 5.740855 11.980034 39 1 0 3.191132 4.949426 8.608506 40 1 0 1.514302 5.970402 7.105662 41 1 0 1.960587 8.673586 2.420556 42 1 0 0.460209 10.807774 -0.986854 43 1 0 -1.568149 11.472148 0.357354 44 1 0 -0.941387 11.088182 4.835029 45 1 0 -0.252761 10.114979 6.145853 46 1 0 -0.488801 6.497080 3.635189 47 1 0 -2.263934 6.518200 3.637244 48 1 0 -1.370865 7.426654 2.407120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926372 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795452 0.000000 5 N 5.446425 3.885970 5.610344 2.851496 0.000000 6 N 5.936391 5.187844 6.199030 3.087215 1.350480 7 N 7.632556 5.329531 5.677010 4.513098 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383732 9 N 9.349359 12.699857 13.144104 9.012922 10.177780 10 C 7.217040 5.847241 6.185863 4.073117 2.083091 11 C 6.596612 4.021794 5.278196 3.824282 1.345771 12 C 4.088689 3.015637 5.833345 2.422624 1.446184 13 C 4.036796 2.886378 4.882565 1.403933 2.500468 14 C 2.848637 3.008531 5.879176 2.439746 3.848407 15 C 3.715609 3.808964 5.597712 2.963036 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267827 17 C 1.714705 6.345601 9.526643 4.978048 5.926461 18 C 2.543279 6.358553 8.776420 4.073327 5.346278 19 C 8.189045 11.583239 12.244470 7.978234 9.177937 20 C 3.982950 7.642464 9.473313 4.750202 6.058734 21 C 4.699424 8.734044 10.830304 6.072825 7.052413 22 C 6.073968 9.959517 11.626013 6.959846 7.963177 23 C 6.764815 10.225822 11.206183 6.764761 8.010568 24 C 6.297195 9.316569 9.900829 5.608243 7.150717 25 C 4.981852 7.997117 8.964126 4.470315 6.127134 26 C 5.267684 2.375001 3.626988 2.359587 3.018939 27 C 6.424919 3.624495 2.348469 2.650015 3.666273 28 C 7.595265 4.078340 1.344689 4.035676 4.684271 29 C 7.843590 3.617407 2.352822 4.949385 5.156978 30 C 6.931105 2.343744 3.610120 4.799675 4.716477 31 C 5.610746 1.354533 4.068748 3.687877 3.684015 32 H 8.004071 6.922249 6.827627 4.796023 3.125272 33 H 6.778780 3.415973 5.096016 4.317006 2.136106 34 H 4.101051 4.781559 5.739659 0.977851 3.246692 35 H 2.845503 2.292663 6.231234 3.357268 4.114676 36 H 2.448743 7.256437 10.606465 6.041847 6.850012 37 H 4.423624 8.745548 11.361464 6.575284 7.302149 38 H 6.770361 10.821813 12.674751 7.980893 8.810981 39 H 7.122469 9.755552 9.738058 5.796390 7.478909 40 H 4.926279 7.377190 7.954341 3.623178 5.631095 41 H 6.561192 4.513805 2.589675 2.250742 3.782265 42 H 8.877062 4.504802 2.597535 5.993738 6.126436 43 H 7.373269 2.555470 4.509985 5.769250 5.445813 44 H 4.151672 2.316259 6.157921 3.361806 2.072339 45 H 3.496625 3.845486 6.772846 2.721916 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389285 6.573072 3.945369 5.962498 48 H 4.611296 3.468072 4.882077 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450126 6.443612 0.000000 9 N 9.191988 11.285799 7.632635 0.000000 10 C 1.321785 1.358185 5.746823 9.971515 0.000000 11 C 2.203600 1.322266 5.675263 11.354410 2.087132 12 C 2.434560 3.603242 3.376421 10.049540 3.473545 13 C 3.298534 4.421953 2.970838 10.012508 4.295786 14 C 4.611646 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172308 10.365026 6.792023 16 C 4.715932 6.436307 1.304995 8.894183 5.989418 17 C 6.035498 8.042898 2.306719 7.760582 7.351299 18 C 5.249691 7.376250 1.378657 6.862565 6.556949 19 C 8.258421 10.409533 6.486787 1.163181 9.122566 20 C 5.640063 7.879839 2.462896 5.393198 6.865536 21 C 6.551574 8.803858 3.732641 4.832384 7.731845 22 C 7.276982 9.528782 4.877846 3.510262 8.350380 23 C 7.204017 9.418906 5.089920 2.592233 8.186518 24 C 6.382750 8.558251 4.252102 3.510965 7.368857 25 C 5.549535 7.751148 2.871181 4.833634 6.668362 26 C 4.025741 4.383103 4.427475 11.346583 4.661254 27 C 4.400386 4.501914 5.182645 11.510869 4.789635 28 C 5.486604 5.080460 6.532144 12.823987 5.637984 29 C 6.179181 5.532204 7.208577 13.916883 6.309572 30 C 5.919124 5.431479 6.690827 13.791372 6.212099 31 C 4.911346 4.876139 5.366191 12.572854 5.437266 32 H 2.101011 2.151116 6.367353 9.677913 1.081925 33 H 3.232455 2.149209 6.169133 12.297772 3.147015 34 H 3.259035 5.052408 1.909167 8.164059 4.405579 35 H 5.086672 6.132217 3.322114 10.948006 6.144752 36 H 6.905429 8.931125 3.350740 7.717313 8.204699 37 H 6.918019 9.122060 4.073494 5.635883 8.121051 38 H 8.106615 10.337679 5.835989 3.492965 9.147539 39 H 6.643685 8.709168 4.891972 3.494596 7.511370 40 H 5.140485 7.238524 2.525342 5.647573 6.237518 41 H 4.191269 4.574255 4.924601 10.701390 4.596526 42 H 7.127216 6.259263 8.281617 14.917960 7.135530 43 H 6.715943 6.098104 7.452817 14.705651 6.979598 44 H 3.262333 3.955779 4.086569 10.979606 4.118018 45 H 2.523954 4.187081 2.766765 9.224331 3.751692 46 H 5.647107 6.983154 2.990329 9.638426 6.682048 47 H 6.642247 7.932049 3.470388 10.546055 7.752098 48 H 6.087271 6.954635 4.179377 11.327152 6.993954 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454139 2.969518 2.522641 1.504326 2.481264 17 C 7.214220 4.789518 4.817902 3.915590 4.672660 18 C 6.679914 4.387727 4.270432 3.670836 4.346816 19 C 10.391929 8.972298 8.928730 8.920190 9.263472 20 C 7.398478 5.368950 5.283190 4.933639 5.478399 21 C 8.385244 6.411795 6.528676 6.146394 6.769187 22 C 9.267070 7.491984 7.595340 7.344706 7.885269 23 C 9.273078 7.683513 7.629577 7.543539 7.934339 24 C 8.390476 6.839748 6.598444 6.599148 6.872934 25 C 7.412208 5.641175 5.343158 5.237149 5.562521 26 C 3.318750 2.518393 1.525001 2.537999 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729558 3.809677 4.770186 4.655597 29 C 4.715142 5.089838 4.354474 5.125940 5.093827 30 C 4.373482 4.400056 3.851707 4.424454 4.634586 31 C 3.677639 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220392 6.637049 7.642809 33 H 1.081057 2.859019 3.599929 4.874422 5.924535 34 H 4.410037 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736546 2.168929 1.093389 2.154307 36 H 8.131563 5.747474 5.877198 4.951753 5.671777 37 H 8.624438 6.564694 6.820887 6.312934 7.046940 38 H 10.102335 8.352768 8.556912 8.275474 8.863715 39 H 8.643031 7.296963 6.939635 7.074879 7.214817 40 H 6.866475 5.154995 4.627422 4.613631 4.791176 41 H 4.043568 3.828277 2.726058 3.862698 3.817681 42 H 5.547871 6.138120 5.438361 6.176545 6.057201 43 H 5.015766 5.080937 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089400 4.226982 2.788241 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486885 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291533 6.763582 27 C 4.872210 7.236516 6.551006 10.521234 7.366524 28 C 6.127007 8.529815 7.904014 11.855474 8.746311 29 C 6.579275 8.992527 8.553770 12.908695 9.547263 30 C 5.875334 8.224131 7.968029 12.731900 9.097778 31 C 4.534172 6.862468 6.616148 11.492464 7.770220 32 H 6.775218 7.952561 7.069771 8.922588 7.168508 33 H 5.731832 7.624305 7.225370 11.305266 8.091919 34 H 2.424963 4.174892 3.159769 7.100836 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408586 40 H 3.784229 4.035145 2.687722 4.592601 2.152538 41 H 4.888304 7.131446 6.270168 9.754735 6.898845 42 H 7.643389 10.059171 9.630045 13.925765 10.617330 43 H 6.521597 8.786903 8.671808 13.628012 9.876388 44 H 3.380710 5.140483 5.009552 9.886033 6.131317 45 H 2.556096 3.926745 3.539924 8.133371 4.485721 46 H 2.767021 4.796519 4.187921 8.574010 5.084247 47 H 2.690501 4.482195 4.395347 9.435558 5.581936 48 H 3.436352 5.706917 5.403329 10.241738 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036865 9.077974 9.032042 7.923386 6.713092 27 C 8.699043 9.606438 9.360528 8.138309 7.054112 28 C 10.082303 10.989707 10.719051 9.474682 8.415070 29 C 10.847266 11.854346 11.709784 10.519748 9.378713 30 C 10.332480 11.439681 11.458106 10.362622 9.132401 31 C 8.979026 10.110196 10.190367 9.147519 7.885498 32 H 7.943637 8.395269 8.128066 7.365102 6.854920 33 H 9.105235 10.071980 10.136109 9.237143 8.178839 34 H 5.104346 5.999793 5.847219 4.730698 3.536780 35 H 6.804392 8.074368 8.403292 7.546325 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248788 9.041557 8.664541 7.390557 6.407679 42 H 11.924362 12.920351 12.746740 11.536010 10.416950 43 H 11.065016 12.224414 12.325615 11.275710 10.012779 44 H 7.095799 8.254538 8.567902 7.791597 6.555211 45 H 5.426047 6.526879 6.826054 6.107600 4.917590 46 H 6.441027 7.428547 7.307739 6.150728 4.920192 47 H 6.779448 7.936118 8.091525 7.126713 5.814425 48 H 7.832110 8.935127 8.935180 7.822339 6.540123 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629887 5.619045 6.440050 7.202221 7.211414 33 H 3.172093 3.703065 4.116899 4.106675 3.623234 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302219 8.312808 9.601027 10.033282 9.220302 37 H 8.340929 9.144501 10.515092 11.166600 10.527331 38 H 10.056275 10.630393 12.016013 12.851372 12.390597 39 H 8.145713 8.175649 9.457369 10.594643 10.579493 40 H 5.894204 6.118590 7.456577 8.468933 8.314554 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744966 3.995997 4.936604 4.994403 4.058951 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324187 3.653530 4.732293 5.436893 5.220206 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192165 3.926550 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474606 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036653 4.986987 0.000000 35 H 2.835090 7.123748 4.777166 3.475618 0.000000 36 H 7.860573 8.756947 8.545821 5.217596 5.207686 37 H 9.150200 8.398916 9.278540 5.632672 6.818055 38 H 11.044902 9.150103 10.910377 7.023265 8.942721 39 H 9.441994 7.419349 9.515385 5.019766 8.084183 40 H 7.127351 6.491124 7.595173 2.753103 5.630436 41 H 3.369629 5.282286 4.264286 3.172369 4.523660 42 H 3.390745 7.983849 4.873776 6.933488 6.066398 43 H 2.136478 7.999719 4.121409 6.557029 4.578820 44 H 2.812319 5.156041 2.675532 3.644546 2.557505 45 H 4.109067 4.601950 3.786088 2.558157 3.022577 46 H 4.247108 7.425422 6.268200 2.647000 3.063004 47 H 4.426436 8.600798 6.839904 3.875614 2.512435 48 H 3.062674 7.887860 5.748538 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312341 0.000000 38 H 4.712332 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763966 4.301181 4.959073 2.472386 0.000000 41 H 8.208479 8.804975 10.087236 7.326277 5.427393 42 H 11.096039 12.249661 13.922752 11.569318 9.486838 43 H 9.734048 11.176883 13.144226 11.544617 9.236362 44 H 6.031447 7.107670 9.061866 8.306695 6.113744 45 H 4.832176 5.528381 7.345180 6.678922 4.606654 46 H 5.807448 6.876700 8.453536 6.377384 4.041534 47 H 5.372302 6.965114 8.864935 7.545346 5.158011 48 H 6.703053 8.112082 9.924217 8.087377 5.702733 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994783 4.537602 0.000000 45 H 4.566658 7.201652 6.089243 1.771889 0.000000 46 H 3.494569 6.391086 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824392 48 H 3.557189 5.128729 4.539437 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844572578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000014 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3144 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1100 309. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000039 0.000000628 0.000000233 2 9 0.000000331 0.000001048 0.000000638 3 9 -0.000000352 0.000000412 -0.000000070 4 8 -0.000000117 -0.000000032 -0.000000015 5 7 0.000000608 -0.000000115 0.000000459 6 7 0.000000640 -0.000000519 0.000000133 7 7 0.000001019 -0.000000400 0.000000496 8 7 -0.000000140 0.000000052 -0.000000126 9 7 -0.000000368 -0.000002024 -0.000001043 10 6 0.000000873 -0.000000696 0.000000332 11 6 0.000000849 -0.000000205 0.000000450 12 6 0.000000433 0.000000220 0.000000401 13 6 -0.000000005 0.000000274 0.000000149 14 6 -0.000000155 0.000000652 0.000000136 15 6 -0.000000577 0.000000775 -0.000000083 16 6 -0.000000191 0.000000419 0.000000099 17 6 -0.000000073 0.000000188 0.000000082 18 6 -0.000000155 -0.000000079 -0.000000192 19 6 -0.000000643 -0.000001516 -0.000001166 20 6 -0.000000202 -0.000000502 -0.000000372 21 6 -0.000000062 -0.000000709 -0.000000202 22 6 -0.000000026 -0.000001120 -0.000000543 23 6 -0.000000202 -0.000001334 -0.000000681 24 6 -0.000000424 -0.000001122 -0.000000558 25 6 -0.000000319 -0.000000728 -0.000000561 26 6 -0.000000018 0.000000541 0.000000198 27 6 -0.000000187 0.000000388 0.000000060 28 6 -0.000000183 0.000000583 0.000000082 29 6 -0.000000073 0.000000918 0.000000342 30 6 0.000000099 0.000001090 0.000000534 31 6 0.000000157 0.000000880 0.000000462 32 1 0.000000918 -0.000001035 0.000000201 33 1 0.000000842 0.000000213 0.000000635 34 1 -0.000000141 -0.000000103 -0.000000193 35 1 -0.000000011 0.000000860 0.000000349 36 1 -0.000000031 0.000000191 0.000000067 37 1 0.000000056 -0.000000532 -0.000000164 38 1 -0.000000060 -0.000001196 -0.000000545 39 1 -0.000000611 -0.000001233 -0.000000924 40 1 -0.000000474 -0.000000568 -0.000000565 41 1 -0.000000276 0.000000104 -0.000000145 42 1 -0.000000087 0.000001079 0.000000372 43 1 0.000000230 0.000001362 0.000000698 44 1 0.000000591 0.000000432 0.000000592 45 1 0.000000481 0.000000012 0.000000301 46 1 -0.000000707 0.000000519 -0.000000261 47 1 -0.000000695 0.000000980 -0.000000076 48 1 -0.000000597 0.000000951 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000038 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 3.64D-11 DEPred=-6.64D-12 R=-5.47D+00 Trust test=-5.47D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.63962962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-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 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 -0.00000 -0.00000 1.98191 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0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 -0.00000 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-1.08062 0.00000 0.00000 -0.00000 -0.00000 -1.08063 D48 -0.01117 0.00000 0.00000 0.00000 0.00000 -0.01116 D49 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D50 2.07121 -0.00000 0.00000 0.00000 0.00000 2.07121 D51 -1.05718 -0.00000 0.00000 0.00000 0.00000 -1.05718 D52 -2.10988 0.00000 0.00000 0.00000 0.00000 -2.10988 D53 1.04491 0.00000 0.00000 0.00000 0.00000 1.04491 D54 1.00813 0.00000 0.00000 0.00000 0.00000 1.00813 D55 3.10308 0.00000 0.00000 -0.00000 -0.00000 3.10308 D56 -1.09005 0.00000 0.00000 -0.00000 -0.00000 -1.09005 D57 -1.13159 -0.00000 0.00000 -0.00000 -0.00000 -1.13159 D58 0.96336 -0.00000 0.00000 -0.00000 -0.00000 0.96336 D59 3.05342 -0.00000 0.00000 -0.00000 -0.00000 3.05342 D60 3.08706 0.00000 0.00000 0.00000 0.00000 3.08706 D61 -1.10117 0.00000 0.00000 -0.00000 -0.00000 -1.10117 D62 0.98889 0.00000 0.00000 -0.00000 -0.00000 0.98889 D63 2.36256 0.00000 0.00000 0.00001 0.00001 2.36257 D64 -0.80744 0.00000 0.00000 0.00000 0.00000 -0.80744 D65 -1.76949 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.106962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979009 6.698546 2 9 0 -1.994854 10.816561 2.790160 3 9 0 2.389845 9.347504 -0.042773 4 8 0 1.083859 8.428610 4.478996 5 7 0 1.111225 11.213432 5.091373 6 7 0 2.123736 10.940274 5.942256 7 7 0 2.684237 12.647484 4.567202 8 7 0 -0.489079 7.380171 6.492154 9 7 0 3.766022 4.200586 11.973164 10 6 0 3.039608 11.825009 5.587943 11 6 0 1.462994 12.228892 4.281312 12 6 0 -0.109881 10.438928 5.113590 13 6 0 -0.053389 9.196323 4.181821 14 6 0 -1.352375 8.343998 4.379157 15 6 0 -1.368984 7.118759 3.455547 16 6 0 -1.474970 7.895326 5.809773 17 6 0 -2.183591 7.277623 8.053904 18 6 0 -0.863879 7.030634 7.772015 19 6 0 2.981161 4.682673 11.262831 20 6 0 0.123824 6.434243 8.682001 21 6 0 -0.110445 6.363662 10.063705 22 6 0 0.820117 5.787946 10.913040 23 6 0 2.016452 5.274530 10.390344 24 6 0 2.266092 5.346455 9.012748 25 6 0 1.325739 5.921572 8.172213 26 6 0 0.070941 9.646302 2.730032 27 6 0 1.187487 9.285896 1.973622 28 6 0 1.301706 9.710962 0.658682 29 6 0 0.337321 10.494428 0.043740 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893299 10.436210 2.099747 32 1 0 3.996165 11.881734 6.090283 33 1 0 0.807181 12.628752 3.520585 34 1 0 0.900366 7.982367 5.329520 35 1 0 -2.211016 8.978556 4.143423 36 1 0 -2.733789 7.069896 8.960446 37 1 0 -1.020552 6.777197 10.485569 38 1 0 0.630977 5.740796 11.980026 39 1 0 3.191165 4.949494 8.608513 40 1 0 1.514332 5.970466 7.105671 41 1 0 1.960580 8.673580 2.420552 42 1 0 0.460200 10.807765 -0.986859 43 1 0 -1.568153 11.472148 0.357351 44 1 0 -0.941382 11.088194 4.835021 45 1 0 -0.252766 10.114988 6.145849 46 1 0 -0.488811 6.497085 3.635190 47 1 0 -2.263943 6.518207 3.637250 48 1 0 -1.370876 7.426659 2.407123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926378 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795453 0.000000 5 N 5.446431 3.885976 5.610349 2.851489 0.000000 6 N 5.936385 5.187851 6.199057 3.087221 1.350480 7 N 7.632563 5.329545 5.677006 4.513080 2.192174 8 N 2.556075 5.270759 7.407016 2.761550 4.383726 9 N 9.349360 12.699858 13.144101 9.012921 10.177771 10 C 7.217038 5.847253 6.185886 4.073113 2.083091 11 C 6.596625 4.021806 5.278178 3.824261 1.345771 12 C 4.088697 3.015635 5.833345 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879175 2.439746 3.848406 15 C 3.715604 3.808963 5.597709 2.963038 5.059023 16 C 1.737351 4.233433 7.162257 2.933081 4.267825 17 C 1.714705 6.345606 9.526642 4.978049 5.926466 18 C 2.543279 6.358556 8.776419 4.073327 5.346278 19 C 8.189046 11.583240 12.244468 7.978234 9.177929 20 C 3.982950 7.642467 9.473312 4.750202 6.058731 21 C 4.699424 8.734058 10.830313 6.072837 7.052435 22 C 6.073968 9.959529 11.626020 6.959855 7.963194 23 C 6.764816 10.225825 11.206181 6.764761 8.010561 24 C 6.297197 9.316562 9.900817 5.608231 7.150687 25 C 4.981854 7.997108 8.964113 4.470301 6.127101 26 C 5.267686 2.375001 3.626988 2.359587 3.018943 27 C 6.424919 3.624495 2.348469 2.650015 3.666277 28 C 7.595266 4.078340 1.344689 4.035677 4.684277 29 C 7.843592 3.617407 2.352822 4.949386 5.156985 30 C 6.931108 2.343744 3.610120 4.799675 4.716484 31 C 5.610750 1.354533 4.068748 3.687877 3.684022 32 H 8.004064 6.922261 6.827661 4.796023 3.125272 33 H 6.778801 3.415986 5.095972 4.316978 2.136106 34 H 4.101051 4.781559 5.739659 0.977851 3.246684 35 H 2.845503 2.292664 6.231235 3.357268 4.114677 36 H 2.448742 7.256442 10.606464 6.041848 6.850018 37 H 4.423623 8.745573 11.361482 6.575304 7.302192 38 H 6.770360 10.821830 12.674765 7.980908 8.811012 39 H 7.122471 9.755537 9.738037 5.796369 7.478860 40 H 4.926283 7.377171 7.954317 3.623147 5.631038 41 H 6.561191 4.513804 2.589675 2.250743 3.782266 42 H 8.877063 4.504802 2.597535 5.993739 6.126443 43 H 7.373273 2.555470 4.509985 5.769251 5.445821 44 H 4.151689 2.316257 6.157918 3.361806 2.072341 45 H 3.496630 3.845481 6.772848 2.721918 2.044253 46 H 4.208787 4.651894 5.471651 2.629845 5.188884 47 H 3.463749 4.389284 6.573069 3.945371 5.962497 48 H 4.611291 3.468069 4.882076 3.364861 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450115 6.443599 0.000000 9 N 9.191973 11.285771 7.632635 0.000000 10 C 1.321785 1.358185 5.746809 9.971487 0.000000 11 C 2.203600 1.322266 5.675254 11.354393 2.087132 12 C 2.434560 3.603242 3.376422 10.049542 3.473545 13 C 3.298541 4.421948 2.970838 10.012509 4.295788 14 C 4.611646 5.903355 2.477701 10.051607 5.733073 15 C 5.743413 6.944867 3.172310 10.365029 6.792024 16 C 4.715925 6.436303 1.304995 8.894184 5.989410 17 C 6.035490 8.042901 2.306719 7.760583 7.351292 18 C 5.249681 7.376244 1.378657 6.862565 6.556937 19 C 8.258406 10.409507 6.486788 1.163181 9.122540 20 C 5.640051 7.879826 2.462897 5.393198 6.865520 21 C 6.551587 8.803875 3.732644 4.832384 7.731856 22 C 7.276991 9.528792 4.877849 3.510261 8.350385 23 C 7.204003 9.418884 5.089921 2.592233 8.186494 24 C 6.382711 8.558198 4.252100 3.510965 7.368805 25 C 5.549493 7.751098 2.871179 4.833633 6.668311 26 C 4.025756 4.383104 4.427475 11.346583 4.661266 27 C 4.400408 4.501910 5.182644 11.510868 4.789652 28 C 5.486629 5.080461 6.532143 12.823986 5.638006 29 C 6.179203 5.532212 7.208577 13.916882 6.309595 30 C 5.919142 5.431492 6.690827 13.791372 6.212119 31 C 4.911360 4.876149 5.366192 12.572854 5.437281 32 H 2.101011 2.151116 6.367337 9.677877 1.081925 33 H 3.232455 2.149209 6.169127 12.297757 3.147015 34 H 3.259033 5.052390 1.909166 8.164059 4.405569 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905422 8.931131 3.350740 7.717316 8.204693 37 H 6.918052 9.122105 4.073500 5.635882 8.121087 38 H 8.106637 10.337707 5.835992 3.492965 9.147561 39 H 6.643627 8.709088 4.891968 3.494597 7.511293 40 H 5.140418 7.238444 2.525336 5.647573 6.237439 41 H 4.191291 4.574243 4.924599 10.701388 4.596539 42 H 7.127240 6.259273 8.281616 14.917958 7.135555 43 H 6.715959 6.098122 7.452818 14.705651 6.979618 44 H 3.262330 3.955784 4.086576 10.979612 4.118018 45 H 2.523947 4.187082 2.766766 9.224338 3.751688 46 H 5.647113 6.983144 2.990332 9.638430 6.682048 47 H 6.642248 7.932045 3.470390 10.546058 7.752097 48 H 6.087280 6.954632 4.179379 11.327155 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392018 1.554173 0.000000 14 C 4.798779 2.543997 1.566131 0.000000 15 C 5.900462 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214229 4.789528 4.817905 3.915590 4.672656 18 C 6.679913 4.387734 4.270434 3.670837 4.346815 19 C 10.391913 8.972301 8.928731 8.920191 9.263474 20 C 7.398473 5.368956 5.283192 4.933640 5.478400 21 C 8.385267 6.411820 6.528690 6.146398 6.769184 22 C 9.267087 7.492006 7.595351 7.344709 7.885267 23 C 9.273066 7.683517 7.629579 7.543541 7.934341 24 C 8.390435 6.839734 6.598434 6.599146 6.872941 25 C 7.412168 5.641160 5.343147 5.237147 5.562528 26 C 3.318743 2.518393 1.525001 2.537999 2.998038 27 C 3.750008 3.587764 2.534549 3.622799 3.664442 28 C 4.414684 4.729558 3.809677 4.770186 4.655594 29 C 4.715138 5.089838 4.354474 5.125940 5.093824 30 C 4.373485 4.400055 3.851707 4.424454 4.634584 31 C 3.677642 3.114001 2.564722 3.127909 3.615239 32 H 3.132068 4.460406 5.220396 6.637048 7.642813 33 H 1.081057 2.859020 3.599914 4.874418 5.924521 34 H 4.410019 2.664942 1.923682 2.471600 3.067172 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131576 5.747484 5.877202 4.951752 5.671772 37 H 8.624487 6.564735 6.820910 6.312942 7.046934 38 H 10.102368 8.352799 8.556929 8.275479 8.863710 39 H 8.642967 7.296936 6.939617 7.074875 7.214827 40 H 6.866406 5.154960 4.627397 4.613626 4.791189 41 H 4.043546 3.828278 2.726058 3.862697 3.817679 42 H 5.547867 6.138120 5.438361 6.176545 6.057198 43 H 5.015774 5.080936 4.701112 5.099687 5.347007 44 H 2.718236 1.091119 2.189607 2.812000 4.224004 45 H 3.299837 1.091289 2.177408 2.732535 4.178643 46 H 6.089387 4.226983 2.788241 2.170327 1.092454 47 H 6.849584 4.710798 3.515027 2.171380 1.092991 48 H 5.882589 4.241326 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028623 2.502870 3.717748 1.403200 22 C 5.979282 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944539 3.764650 2.452510 2.425280 25 C 4.161826 3.764075 2.486885 3.718496 1.402609 26 C 3.865303 6.247974 5.756493 10.291533 6.763584 27 C 4.872210 7.236517 6.551006 10.521233 7.366523 28 C 6.127006 8.529815 7.904014 11.855473 8.746311 29 C 6.579275 8.992528 8.553771 12.908694 9.547264 30 C 5.875335 8.224134 7.968031 12.731900 9.097780 31 C 4.534173 6.862472 6.616151 11.492464 7.770222 32 H 6.775208 7.952549 7.069754 8.922554 7.168486 33 H 5.731834 7.624323 7.225375 11.305253 8.091919 34 H 2.424962 4.174892 3.159769 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829055 2.741546 2.729862 4.583108 2.163347 38 H 6.866515 5.069325 4.648185 2.675323 3.408084 39 H 6.187381 5.883517 4.634031 2.675948 3.408586 40 H 3.784226 4.035151 2.687723 4.592600 2.152538 41 H 4.888303 7.131445 6.270167 9.754733 6.898844 42 H 7.643389 10.059172 9.630046 13.925764 10.617331 43 H 6.521598 8.786907 8.671811 13.628012 9.876390 44 H 3.380719 5.140501 5.009565 9.886040 6.131328 45 H 2.556096 3.926755 3.539932 8.133378 4.485730 46 H 2.767020 4.796515 4.187920 8.574013 5.084248 47 H 2.690500 4.482188 4.395344 9.435560 5.581935 48 H 3.436352 5.706914 5.403328 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428346 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036877 9.077984 9.032042 7.923376 6.713081 27 C 8.699054 9.606447 9.360527 8.138298 7.054100 28 C 10.082314 10.989715 10.719050 9.474670 8.415058 29 C 10.847277 11.854356 11.709784 10.519738 9.378702 30 C 10.332492 11.439692 11.458107 10.362613 9.132391 31 C 8.979039 10.110207 10.190368 9.147510 7.885488 32 H 7.943642 8.395267 8.128034 7.365041 6.854862 33 H 9.105263 10.072000 10.136100 9.237106 8.178802 34 H 5.104356 5.999802 5.847219 4.730688 3.536767 35 H 6.804397 8.074372 8.403292 7.546322 6.171299 36 H 2.932215 4.252796 5.275675 5.288837 4.291821 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410841 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148280 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248797 9.041565 8.664540 7.390545 6.407665 42 H 11.924373 12.920361 12.746739 11.536000 10.416940 43 H 11.065029 12.224425 12.325616 11.275702 10.012770 44 H 7.095829 8.254564 8.567910 7.791589 6.555201 45 H 5.426076 6.526904 6.826062 6.107590 4.917577 46 H 6.441023 7.428544 7.307742 6.150737 4.920201 47 H 6.779438 7.936110 8.091527 7.126725 5.814437 48 H 7.832108 8.935126 8.935182 7.822345 6.540129 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629904 5.619069 6.440081 7.202252 7.211440 33 H 3.172071 3.703028 4.116861 4.106648 3.623221 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302221 8.312808 9.601028 10.033284 9.220305 37 H 8.340951 9.144520 10.515111 11.166620 10.527353 38 H 10.056292 10.630408 12.016028 12.851388 12.390614 39 H 8.145694 8.175628 9.457348 10.594623 10.579475 40 H 5.894180 6.118565 7.456553 8.468911 8.314533 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058947 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324185 3.653527 4.732289 5.436889 5.220203 47 H 4.007456 4.726535 5.637322 5.957366 5.402894 48 H 2.666444 3.192164 3.926548 4.232578 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474625 0.000000 33 H 3.117315 4.163052 0.000000 34 H 4.435089 5.036645 4.986966 0.000000 35 H 2.835092 7.123749 4.777172 3.475617 0.000000 36 H 7.860577 8.756934 8.545844 5.217596 5.207685 37 H 9.150223 8.398945 9.278594 5.632690 6.818064 38 H 11.044919 9.150119 10.910414 7.023278 8.942727 39 H 9.441977 7.419263 9.515324 5.019748 8.084177 40 H 7.127330 6.491040 7.595109 2.753073 5.630430 41 H 3.369629 5.282308 4.264245 3.172369 4.523660 42 H 3.390745 7.983883 4.873750 6.933489 6.066399 43 H 2.136478 7.999744 4.121407 6.557029 4.578822 44 H 2.812316 5.156040 2.675544 3.644547 2.557509 45 H 4.109064 4.601944 3.786095 2.558159 3.022570 46 H 4.247106 7.425425 6.268180 2.647004 3.063004 47 H 4.426435 8.600799 6.839896 3.875615 2.512435 48 H 3.062672 7.887870 5.748522 3.742694 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312326 0.000000 38 H 4.712326 2.456640 0.000000 39 H 6.302780 4.960080 4.306718 0.000000 40 H 4.763976 4.301182 4.959072 2.472385 0.000000 41 H 8.208478 8.804993 10.087250 7.326255 5.427366 42 H 11.096040 12.249682 13.922767 11.569298 9.486817 43 H 9.734052 11.176906 13.144244 11.544600 9.236343 44 H 6.031465 7.107717 9.061902 8.306673 6.113716 45 H 4.832185 5.528427 7.345215 6.678900 4.606621 46 H 5.807443 6.876692 8.453530 6.377397 4.041552 47 H 5.372293 6.965097 8.864922 7.545364 5.158036 48 H 6.703049 8.112079 9.924214 8.087386 5.702743 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994778 4.537598 0.000000 45 H 4.566661 7.201652 6.089240 1.771889 0.000000 46 H 3.494566 6.391082 6.054789 4.766833 4.410028 47 H 4.896180 6.870491 5.981921 4.905976 4.824390 48 H 3.557189 5.128726 4.539434 4.414294 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845755221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000021 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3014 2546. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1100 309. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000046 0.000000619 0.000000283 2 9 0.000000277 0.000001060 0.000000633 3 9 -0.000000375 0.000000430 -0.000000071 4 8 -0.000000128 -0.000000010 -0.000000199 5 7 0.000000601 -0.000000192 0.000000258 6 7 0.000000750 -0.000000537 0.000000373 7 7 0.000000895 -0.000000515 0.000000428 8 7 -0.000000212 0.000000017 -0.000000136 9 7 -0.000000478 -0.000001968 -0.000001142 10 6 0.000000824 -0.000000725 0.000000217 11 6 0.000000876 0.000000075 0.000000639 12 6 0.000000477 0.000000087 0.000000339 13 6 0.000000099 0.000000391 0.000000175 14 6 -0.000000159 0.000000572 0.000000165 15 6 -0.000000552 0.000000781 -0.000000040 16 6 -0.000000074 0.000000376 0.000000058 17 6 -0.000000050 0.000000216 -0.000000005 18 6 -0.000000161 -0.000000102 -0.000000035 19 6 -0.000000187 -0.000001777 -0.000000770 20 6 -0.000000195 -0.000000491 -0.000000298 21 6 -0.000000098 -0.000000643 -0.000000424 22 6 -0.000000185 -0.000001021 -0.000000523 23 6 -0.000000389 -0.000001246 -0.000000720 24 6 -0.000000477 -0.000001083 -0.000000888 25 6 -0.000000411 -0.000000723 -0.000000552 26 6 0.000000025 0.000000527 0.000000248 27 6 -0.000000132 0.000000368 0.000000011 28 6 -0.000000213 0.000000572 0.000000122 29 6 -0.000000041 0.000000938 0.000000338 30 6 0.000000137 0.000001078 0.000000491 31 6 0.000000113 0.000000911 0.000000436 32 1 0.000000909 -0.000001051 0.000000181 33 1 0.000000834 0.000000214 0.000000660 34 1 -0.000000165 -0.000000151 -0.000000089 35 1 -0.000000030 0.000000895 0.000000333 36 1 0.000000027 0.000000174 0.000000070 37 1 0.000000091 -0.000000496 -0.000000162 38 1 -0.000000020 -0.000001187 -0.000000478 39 1 -0.000000567 -0.000001296 -0.000000902 40 1 -0.000000495 -0.000000592 -0.000000562 41 1 -0.000000277 0.000000109 -0.000000136 42 1 -0.000000084 0.000001067 0.000000391 43 1 0.000000216 0.000001358 0.000000711 44 1 0.000000584 0.000000443 0.000000546 45 1 0.000000475 0.000000060 0.000000376 46 1 -0.000000706 0.000000529 -0.000000263 47 1 -0.000000708 0.000000970 -0.000000073 48 1 -0.000000596 0.000000970 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001968 RMS 0.000000586 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 0.000000035 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= -4.05D-11 DEPred=-1.11D-11 R= 3.66D+00 Trust test= 3.66D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.46601094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726739D-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 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 -0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92483 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 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2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 -0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00000 0.00000 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 -0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D12 -3.11409 0.00000 0.00000 -0.00000 -0.00000 -3.11409 D13 0.03886 -0.00000 0.00000 -0.00000 -0.00000 0.03886 D14 -1.55659 0.00000 0.00000 0.00002 0.00002 -1.55658 D15 2.58037 0.00000 0.00000 0.00002 0.00002 2.58039 D16 0.54177 0.00000 0.00000 0.00002 0.00002 0.54179 D17 1.55216 0.00000 0.00000 0.00002 0.00002 1.55218 D18 -0.59406 0.00000 0.00000 0.00002 0.00002 -0.59404 D19 -2.63267 0.00000 0.00000 0.00002 0.00002 -2.63265 D20 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 D25 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 -0.00000 0.00000 -0.00000 -0.00000 -3.12397 D28 0.01389 0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92766 0.00000 0.00000 0.00001 0.00001 0.92767 D31 3.04235 0.00000 0.00000 0.00001 0.00001 3.04235 D32 -1.12671 0.00000 0.00000 0.00001 0.00001 -1.12671 D33 3.05632 0.00000 0.00000 0.00001 0.00001 3.05632 D34 -1.11218 0.00000 0.00000 0.00001 0.00001 -1.11217 D35 1.00195 0.00000 0.00000 0.00001 0.00001 1.00195 D36 -1.13999 0.00000 0.00000 0.00001 0.00001 -1.13998 D37 0.97470 0.00000 0.00000 0.00001 0.00001 0.97471 D38 3.08883 0.00000 0.00000 0.00001 0.00001 3.08883 D39 -1.05738 0.00000 0.00000 0.00000 0.00000 -1.05738 D40 1.07234 0.00000 0.00000 0.00000 0.00000 1.07234 D41 3.13638 0.00000 0.00000 0.00000 0.00000 3.13638 D42 3.11621 0.00000 0.00000 0.00000 0.00000 3.11621 D43 -1.03726 0.00000 0.00000 0.00000 0.00000 -1.03726 D44 1.02678 0.00000 0.00000 0.00000 0.00000 1.02678 D45 1.00880 -0.00000 0.00000 0.00000 0.00000 1.00881 D46 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D47 -1.08063 -0.00000 0.00000 0.00000 0.00000 -1.08062 D48 -0.01116 -0.00000 0.00000 -0.00000 -0.00000 -0.01117 D49 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D50 2.07121 0.00000 0.00000 -0.00000 -0.00000 2.07121 D51 -1.05718 0.00000 0.00000 -0.00000 -0.00000 -1.05718 D52 -2.10988 -0.00000 0.00000 -0.00000 -0.00000 -2.10988 D53 1.04491 -0.00000 0.00000 -0.00000 -0.00000 1.04491 D54 1.00813 -0.00000 0.00000 -0.00000 -0.00000 1.00813 D55 3.10308 0.00000 0.00000 0.00000 0.00000 3.10308 D56 -1.09005 0.00000 0.00000 -0.00000 -0.00000 -1.09005 D57 -1.13159 0.00000 0.00000 0.00000 0.00000 -1.13159 D58 0.96336 0.00000 0.00000 0.00000 0.00000 0.96336 D59 3.05342 0.00000 0.00000 0.00000 0.00000 3.05342 D60 3.08706 -0.00000 0.00000 -0.00000 -0.00000 3.08706 D61 -1.10117 -0.00000 0.00000 0.00000 0.00000 -1.10117 D62 0.98889 -0.00000 0.00000 -0.00000 -0.00000 0.98889 D63 2.36257 -0.00000 0.00000 -0.00001 -0.00001 2.36256 D64 -0.80744 -0.00000 0.00000 -0.00000 -0.00000 -0.80744 D65 -1.76949 -0.00000 0.00000 -0.00001 -0.00001 -1.76949 D66 1.34369 -0.00000 0.00000 -0.00000 -0.00000 1.34369 D67 0.30226 -0.00000 0.00000 -0.00001 -0.00001 0.30225 D68 -2.86775 0.00000 0.00000 -0.00000 -0.00000 -2.86775 D69 -0.01287 0.00000 0.00000 -0.00000 -0.00000 -0.01287 D70 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13941 D71 3.10378 -0.00000 0.00000 -0.00000 -0.00000 3.10378 D72 -0.02276 -0.00000 0.00000 -0.00000 -0.00000 -0.02277 D73 2.86927 -0.00000 0.00000 -0.00003 -0.00003 2.86924 D74 -0.27348 -0.00000 0.00000 -0.00003 -0.00003 -0.27351 D75 -0.28814 -0.00000 0.00000 -0.00003 -0.00003 -0.28817 D76 2.85229 -0.00000 0.00000 -0.00003 -0.00003 2.85227 D77 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D78 -0.02986 -0.00000 0.00000 -0.00000 -0.00000 -0.02986 D79 -0.01006 0.00000 0.00000 -0.00000 -0.00000 -0.01006 D80 3.11288 -0.00000 0.00000 -0.00000 -0.00000 3.11287 D81 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D82 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D83 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D94 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D101 -3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.038114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979009 6.698544 2 9 0 -1.994852 10.816557 2.790161 3 9 0 2.389855 9.347516 -0.042768 4 8 0 1.083862 8.428605 4.478996 5 7 0 1.111219 11.213434 5.091373 6 7 0 2.123744 10.940271 5.942238 7 7 0 2.684212 12.647509 4.567204 8 7 0 -0.489078 7.380163 6.492151 9 7 0 3.766017 4.200579 11.973166 10 6 0 3.039604 11.825019 5.587926 11 6 0 1.462967 12.228912 4.281325 12 6 0 -0.109881 10.438921 5.113594 13 6 0 -0.053386 9.196319 4.181821 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474969 7.895320 5.809770 17 6 0 -2.183590 7.277625 8.053904 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981156 4.682667 11.262832 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110431 6.363694 10.063709 22 6 0 0.820130 5.787977 10.913045 23 6 0 2.016449 5.274525 10.390345 24 6 0 2.266073 5.346417 9.012744 25 6 0 1.325722 5.921536 8.172208 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187494 9.285900 1.973625 28 6 0 1.301714 9.710969 0.658687 29 6 0 0.337328 10.494434 0.043744 30 6 0 -0.781227 10.861124 0.785600 31 6 0 -0.893295 10.436209 2.099749 32 1 0 3.996167 11.881744 6.090253 33 1 0 0.807140 12.628780 3.520614 34 1 0 0.900369 7.982361 5.329519 35 1 0 -2.211013 8.978549 4.143418 36 1 0 -2.733786 7.069901 8.960447 37 1 0 -1.020524 6.777258 10.485574 38 1 0 0.631002 5.740853 11.980033 39 1 0 3.191134 4.949429 8.608506 40 1 0 1.514303 5.970405 7.105663 41 1 0 1.960587 8.673585 2.420556 42 1 0 0.460209 10.807774 -0.986854 43 1 0 -1.568149 11.472149 0.357354 44 1 0 -0.941387 11.088183 4.835029 45 1 0 -0.252761 10.114978 6.145853 46 1 0 -0.488802 6.497080 3.635188 47 1 0 -2.263935 6.518200 3.637243 48 1 0 -1.370866 7.426654 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926373 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795452 0.000000 5 N 5.446425 3.885971 5.610344 2.851496 0.000000 6 N 5.936391 5.187845 6.199030 3.087215 1.350480 7 N 7.632557 5.329531 5.677009 4.513097 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383732 9 N 9.349359 12.699857 13.144103 9.012921 10.177778 10 C 7.217040 5.847242 6.185863 4.073117 2.083091 11 C 6.596613 4.021795 5.278195 3.824281 1.345771 12 C 4.088689 3.015637 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882565 1.403933 2.500468 14 C 2.848637 3.008531 5.879176 2.439746 3.848407 15 C 3.715609 3.808964 5.597711 2.963036 5.059024 16 C 1.737351 4.233432 7.162258 2.933082 4.267827 17 C 1.714705 6.345601 9.526643 4.978048 5.926462 18 C 2.543279 6.358553 8.776420 4.073327 5.346278 19 C 8.189045 11.583239 12.244469 7.978234 9.177935 20 C 3.982950 7.642464 9.473313 4.750201 6.058733 21 C 4.699424 8.734044 10.830304 6.072826 7.052413 22 C 6.073968 9.959517 11.626013 6.959846 7.963176 23 C 6.764815 10.225822 11.206182 6.764760 8.010567 24 C 6.297195 9.316569 9.900828 5.608242 7.150715 25 C 4.981852 7.997116 8.964125 4.470314 6.127131 26 C 5.267684 2.375001 3.626988 2.359587 3.018939 27 C 6.424919 3.624495 2.348469 2.650015 3.666273 28 C 7.595265 4.078340 1.344689 4.035676 4.684271 29 C 7.843591 3.617407 2.352822 4.949385 5.156978 30 C 6.931105 2.343744 3.610120 4.799675 4.716477 31 C 5.610747 1.354533 4.068748 3.687877 3.684015 32 H 8.004071 6.922250 6.827627 4.796023 3.125272 33 H 6.778781 3.415974 5.096015 4.317005 2.136106 34 H 4.101051 4.781560 5.739659 0.977851 3.246692 35 H 2.845503 2.292663 6.231234 3.357268 4.114676 36 H 2.448743 7.256437 10.606465 6.041847 6.850012 37 H 4.423624 8.745549 11.361465 6.575284 7.302150 38 H 6.770361 10.821813 12.674751 7.980893 8.810982 39 H 7.122469 9.755551 9.738057 5.796388 7.478906 40 H 4.926279 7.377189 7.954340 3.623176 5.631092 41 H 6.561192 4.513805 2.589675 2.250742 3.782265 42 H 8.877062 4.504802 2.597535 5.993738 6.126436 43 H 7.373269 2.555470 4.509985 5.769250 5.445813 44 H 4.151673 2.316259 6.157921 3.361807 2.072339 45 H 3.496626 3.845486 6.772846 2.721916 2.044254 46 H 4.208792 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389285 6.573072 3.945369 5.962498 48 H 4.611296 3.468071 4.882077 3.364858 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450126 6.443611 0.000000 9 N 9.191986 11.285796 7.632634 0.000000 10 C 1.321785 1.358185 5.746823 9.971512 0.000000 11 C 2.203600 1.322266 5.675262 11.354408 2.087132 12 C 2.434560 3.603242 3.376420 10.049539 3.473545 13 C 3.298534 4.421953 2.970838 10.012507 4.295786 14 C 4.611646 5.903357 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172309 10.365027 6.792023 16 C 4.715932 6.436308 1.304995 8.894183 5.989418 17 C 6.035498 8.042899 2.306719 7.760582 7.351299 18 C 5.249691 7.376250 1.378657 6.862565 6.556948 19 C 8.258419 10.409530 6.486787 1.163181 9.122564 20 C 5.640062 7.879838 2.462896 5.393198 6.865535 21 C 6.551574 8.803858 3.732641 4.832384 7.731845 22 C 7.276982 9.528781 4.877846 3.510261 8.350379 23 C 7.204016 9.418904 5.089920 2.592233 8.186516 24 C 6.382747 8.558247 4.252102 3.510965 7.368854 25 C 5.549532 7.751145 2.871181 4.833634 6.668359 26 C 4.025741 4.383103 4.427475 11.346582 4.661254 27 C 4.400386 4.501913 5.182645 11.510869 4.789635 28 C 5.486605 5.080459 6.532144 12.823986 5.637984 29 C 6.179181 5.532203 7.208577 13.916882 6.309572 30 C 5.919125 5.431479 6.690827 13.791371 6.212099 31 C 4.911347 4.876139 5.366191 12.572853 5.437266 32 H 2.101011 2.151116 6.367353 9.677909 1.081925 33 H 3.232455 2.149209 6.169132 12.297770 3.147015 34 H 3.259035 5.052408 1.909167 8.164059 4.405579 35 H 5.086672 6.132217 3.322114 10.948006 6.144752 36 H 6.905430 8.931125 3.350740 7.717313 8.204699 37 H 6.918020 9.122062 4.073494 5.635883 8.121052 38 H 8.106615 10.337679 5.835989 3.492965 9.147540 39 H 6.643681 8.709163 4.891971 3.494596 7.511365 40 H 5.140481 7.238520 2.525342 5.647573 6.237513 41 H 4.191269 4.574254 4.924601 10.701389 4.596526 42 H 7.127217 6.259262 8.281617 14.917959 7.135530 43 H 6.715944 6.098104 7.452817 14.705650 6.979598 44 H 3.262333 3.955779 4.086569 10.979605 4.118018 45 H 2.523954 4.187081 2.766764 9.224331 3.751692 46 H 5.647107 6.983154 2.990330 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087271 6.954634 4.179378 11.327152 6.993954 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543996 1.566131 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454139 2.969518 2.522641 1.504326 2.481264 17 C 7.214220 4.789518 4.817902 3.915590 4.672660 18 C 6.679913 4.387727 4.270432 3.670836 4.346816 19 C 10.391927 8.972297 8.928730 8.920190 9.263472 20 C 7.398478 5.368949 5.283190 4.933639 5.478400 21 C 8.385244 6.411795 6.528677 6.146394 6.769188 22 C 9.267070 7.491985 7.595340 7.344706 7.885270 23 C 9.273077 7.683512 7.629577 7.543539 7.934340 24 C 8.390473 6.839746 6.598443 6.599148 6.872935 25 C 7.412206 5.641174 5.343157 5.237149 5.562522 26 C 3.318750 2.518393 1.525001 2.537999 2.998040 27 C 3.750024 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729558 3.809677 4.770186 4.655596 29 C 4.715142 5.089838 4.354474 5.125941 5.093827 30 C 4.373482 4.400056 3.851707 4.424454 4.634586 31 C 3.677639 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220392 6.637049 7.642809 33 H 1.081057 2.859019 3.599928 4.874422 5.924535 34 H 4.410037 2.664943 1.923682 2.471601 3.067170 35 H 4.907343 2.736546 2.168929 1.093389 2.154307 36 H 8.131563 5.747474 5.877199 4.951753 5.671777 37 H 8.624440 6.564695 6.820888 6.312934 7.046940 38 H 10.102336 8.352769 8.556912 8.275474 8.863715 39 H 8.643027 7.296960 6.939634 7.074879 7.214817 40 H 6.866471 5.154993 4.627420 4.613631 4.791177 41 H 4.043568 3.828277 2.726058 3.862698 3.817681 42 H 5.547871 6.138120 5.438361 6.176545 6.057201 43 H 5.015766 5.080937 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089400 4.226982 2.788241 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486885 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291532 6.763582 27 C 4.872210 7.236516 6.551006 10.521233 7.366523 28 C 6.127007 8.529815 7.904013 11.855473 8.746310 29 C 6.579276 8.992527 8.553770 12.908694 9.547263 30 C 5.875335 8.224131 7.968029 12.731899 9.097778 31 C 4.534172 6.862469 6.616148 11.492463 7.770220 32 H 6.775218 7.952561 7.069770 8.922585 7.168507 33 H 5.731832 7.624306 7.225370 11.305264 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866513 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408585 40 H 3.784228 4.035145 2.687722 4.592601 2.152538 41 H 4.888304 7.131445 6.270168 9.754734 6.898845 42 H 7.643389 10.059171 9.630045 13.925764 10.617330 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380710 5.140484 5.009552 9.886032 6.131317 45 H 2.556097 3.926746 3.539924 8.133370 4.485721 46 H 2.767021 4.796520 4.187921 8.574010 5.084248 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036865 9.077974 9.032041 7.923385 6.713092 27 C 8.699043 9.606438 9.360527 8.138308 7.054111 28 C 10.082304 10.989706 10.719051 9.474681 8.415069 29 C 10.847266 11.854346 11.709783 10.519747 9.378712 30 C 10.332480 11.439681 11.458106 10.362622 9.132400 31 C 8.979026 10.110196 10.190366 9.147518 7.885497 32 H 7.943637 8.395268 8.128063 7.365098 6.854917 33 H 9.105236 10.071980 10.136108 9.237141 8.178836 34 H 5.104346 5.999793 5.847218 4.730697 3.536779 35 H 6.804392 8.074368 8.403292 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248788 9.041556 8.664541 7.390556 6.407678 42 H 11.924362 12.920351 12.746739 11.536009 10.416950 43 H 11.065016 12.224414 12.325615 11.275709 10.012778 44 H 7.095800 8.254538 8.567901 7.791596 6.555210 45 H 5.426047 6.526879 6.826054 6.107599 4.917589 46 H 6.441027 7.428548 7.307740 6.150729 4.920193 47 H 6.779448 7.936118 8.091526 7.126714 5.814426 48 H 7.832110 8.935127 8.935180 7.822339 6.540123 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629887 5.619045 6.440050 7.202221 7.211414 33 H 3.172093 3.703065 4.116898 4.106675 3.623234 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302219 8.312808 9.601027 10.033282 9.220303 37 H 8.340930 9.144501 10.515092 11.166600 10.527332 38 H 10.056276 10.630393 12.016013 12.851372 12.390598 39 H 8.145712 8.175647 9.457367 10.594641 10.579492 40 H 5.894203 6.118589 7.456575 8.468931 8.314553 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744966 3.995996 4.936603 4.994403 4.058951 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324187 3.653530 4.732293 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192165 3.926550 4.232581 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474606 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036653 4.986987 0.000000 35 H 2.835091 7.123748 4.777166 3.475618 0.000000 36 H 7.860573 8.756947 8.545822 5.217596 5.207686 37 H 9.150200 8.398917 9.278541 5.632673 6.818056 38 H 11.044903 9.150103 10.910377 7.023265 8.942721 39 H 9.441993 7.419344 9.515382 5.019764 8.084182 40 H 7.127349 6.491119 7.595170 2.753101 5.630435 41 H 3.369629 5.282286 4.264286 3.172368 4.523660 42 H 3.390745 7.983849 4.873776 6.933488 6.066398 43 H 2.136478 7.999719 4.121409 6.557029 4.578821 44 H 2.812319 5.156041 2.675532 3.644546 2.557505 45 H 4.109067 4.601950 3.786088 2.558157 3.022576 46 H 4.247108 7.425422 6.268200 2.647000 3.063004 47 H 4.426436 8.600798 6.839904 3.875614 2.512435 48 H 3.062674 7.887860 5.748538 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312341 0.000000 38 H 4.712332 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763967 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804976 10.087236 7.326276 5.427392 42 H 11.096039 12.249662 13.922752 11.569316 9.486837 43 H 9.734049 11.176884 13.144227 11.544616 9.236361 44 H 6.031447 7.107671 9.061867 8.306693 6.113742 45 H 4.832176 5.528383 7.345180 6.678920 4.606652 46 H 5.807448 6.876700 8.453536 6.377385 4.041536 47 H 5.372302 6.965114 8.864935 7.545348 5.158013 48 H 6.703053 8.112082 9.924217 8.087378 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994783 4.537602 0.000000 45 H 4.566658 7.201652 6.089243 1.771889 0.000000 46 H 3.494569 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824392 48 H 3.557189 5.128729 4.539436 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844880830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000022 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3641 726. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000026 0.000000657 0.000000198 2 9 0.000000353 0.000001040 0.000000628 3 9 -0.000000326 0.000000404 -0.000000090 4 8 -0.000000148 -0.000000036 0.000000032 5 7 0.000000789 -0.000000126 0.000000595 6 7 0.000000468 -0.000000461 -0.000000056 7 7 0.000001156 -0.000000279 0.000000473 8 7 -0.000000247 0.000000081 -0.000000096 9 7 -0.000000432 -0.000001983 -0.000001102 10 6 0.000000874 -0.000000795 0.000000442 11 6 0.000000601 -0.000000371 0.000000432 12 6 0.000000489 0.000000317 0.000000424 13 6 -0.000000024 0.000000275 0.000000110 14 6 -0.000000174 0.000000663 0.000000130 15 6 -0.000000577 0.000000777 -0.000000094 16 6 -0.000000046 0.000000378 0.000000161 17 6 -0.000000055 0.000000172 0.000000129 18 6 -0.000000054 -0.000000069 -0.000000329 19 6 -0.000000352 -0.000001697 -0.000000900 20 6 -0.000000208 -0.000000512 -0.000000362 21 6 -0.000000072 -0.000000697 -0.000000252 22 6 -0.000000185 -0.000001052 -0.000000481 23 6 -0.000000311 -0.000001266 -0.000000796 24 6 -0.000000406 -0.000001102 -0.000000733 25 6 -0.000000379 -0.000000697 -0.000000570 26 6 -0.000000020 0.000000546 0.000000165 27 6 -0.000000251 0.000000406 0.000000115 28 6 -0.000000166 0.000000565 0.000000111 29 6 -0.000000083 0.000000932 0.000000313 30 6 0.000000061 0.000001100 0.000000568 31 6 0.000000209 0.000000830 0.000000509 32 1 0.000000956 -0.000001018 0.000000211 33 1 0.000000855 0.000000235 0.000000621 34 1 -0.000000131 -0.000000089 -0.000000227 35 1 -0.000000007 0.000000849 0.000000349 36 1 -0.000000053 0.000000186 0.000000086 37 1 0.000000064 -0.000000542 -0.000000156 38 1 -0.000000043 -0.000001211 -0.000000511 39 1 -0.000000578 -0.000001252 -0.000000911 40 1 -0.000000467 -0.000000574 -0.000000537 41 1 -0.000000277 0.000000108 -0.000000159 42 1 -0.000000085 0.000001083 0.000000355 43 1 0.000000228 0.000001366 0.000000689 44 1 0.000000604 0.000000409 0.000000604 45 1 0.000000479 0.000000015 0.000000261 46 1 -0.000000714 0.000000519 -0.000000264 47 1 -0.000000694 0.000000977 -0.000000078 48 1 -0.000000598 0.000000942 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001983 RMS 0.000000587 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 0.000000044 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= 4.00D-11 DEPred=-1.04D-11 R=-3.85D+00 Trust test=-3.85D+00 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-3.28922499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92483 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09349 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 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 0.000025 0.000004 NO Predicted change in Energy=-1.335312D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979008 6.698545 2 9 0 -1.994854 10.816562 2.790160 3 9 0 2.389843 9.347503 -0.042774 4 8 0 1.083858 8.428610 4.478996 5 7 0 1.111226 11.213431 5.091374 6 7 0 2.123734 10.940272 5.942260 7 7 0 2.684243 12.647479 4.567204 8 7 0 -0.489079 7.380172 6.492154 9 7 0 3.766024 4.200589 11.973165 10 6 0 3.039609 11.825005 5.587948 11 6 0 1.462999 12.228889 4.281312 12 6 0 -0.109881 10.438929 5.113589 13 6 0 -0.053389 9.196324 4.181820 14 6 0 -1.352376 8.343998 4.379157 15 6 0 -1.368985 7.118760 3.455547 16 6 0 -1.474971 7.895327 5.809773 17 6 0 -2.183591 7.277621 8.053904 18 6 0 -0.863879 7.030634 7.772015 19 6 0 2.981162 4.682676 11.262831 20 6 0 0.123825 6.434243 8.682001 21 6 0 -0.110446 6.363659 10.063705 22 6 0 0.820116 5.787944 10.913040 23 6 0 2.016453 5.274532 10.390344 24 6 0 2.266095 5.346461 9.012749 25 6 0 1.325741 5.921578 8.172213 26 6 0 0.070940 9.646302 2.730031 27 6 0 1.187486 9.285896 1.973621 28 6 0 1.301705 9.710962 0.658681 29 6 0 0.337320 10.494427 0.043739 30 6 0 -0.781233 10.861122 0.785596 31 6 0 -0.893300 10.436211 2.099747 32 1 0 3.996164 11.881729 6.090290 33 1 0 0.807189 12.628748 3.520582 34 1 0 0.900365 7.982368 5.329520 35 1 0 -2.211017 8.978557 4.143423 36 1 0 -2.733789 7.069894 8.960445 37 1 0 -1.020556 6.777191 10.485568 38 1 0 0.630974 5.740790 11.980025 39 1 0 3.191170 4.949504 8.608514 40 1 0 1.514336 5.970474 7.105672 41 1 0 1.960578 8.673580 2.420551 42 1 0 0.460199 10.807764 -0.986860 43 1 0 -1.568155 11.472148 0.357350 44 1 0 -0.941381 11.088196 4.835020 45 1 0 -0.252768 10.114989 6.145848 46 1 0 -0.488812 6.497085 3.635189 47 1 0 -2.263945 6.518208 3.637250 48 1 0 -1.370878 7.426660 2.407122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926379 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795453 0.000000 5 N 5.446432 3.885978 5.610350 2.851488 0.000000 6 N 5.936384 5.187852 6.199062 3.087221 1.350480 7 N 7.632564 5.329549 5.677007 4.513077 2.192174 8 N 2.556075 5.270759 7.407015 2.761550 4.383724 9 N 9.349360 12.699858 13.144101 9.012921 10.177767 10 C 7.217037 5.847256 6.185890 4.073111 2.083091 11 C 6.596627 4.021809 5.278176 3.824257 1.345771 12 C 4.088699 3.015635 5.833346 2.422623 1.446184 13 C 4.036799 2.886378 4.882565 1.403933 2.500467 14 C 2.848636 3.008531 5.879175 2.439746 3.848406 15 C 3.715603 3.808962 5.597709 2.963039 5.059023 16 C 1.737351 4.233433 7.162256 2.933081 4.267825 17 C 1.714705 6.345607 9.526642 4.978049 5.926466 18 C 2.543279 6.358556 8.776419 4.073327 5.346276 19 C 8.189046 11.583241 12.244468 7.978234 9.177925 20 C 3.982950 7.642467 9.473312 4.750202 6.058729 21 C 4.699423 8.734059 10.830314 6.072838 7.052435 22 C 6.073968 9.959530 11.626021 6.959856 7.963193 23 C 6.764816 10.225825 11.206180 6.764761 8.010558 24 C 6.297197 9.316560 9.900816 5.608230 7.150681 25 C 4.981854 7.997107 8.964112 4.470299 6.127095 26 C 5.267686 2.375001 3.626988 2.359587 3.018944 27 C 6.424919 3.624495 2.348469 2.650015 3.666277 28 C 7.595266 4.078340 1.344689 4.035677 4.684278 29 C 7.843592 3.617407 2.352822 4.949386 5.156987 30 C 6.931108 2.343744 3.610120 4.799675 4.716487 31 C 5.610750 1.354533 4.068748 3.687877 3.684023 32 H 8.004062 6.922264 6.827668 4.796022 3.125272 33 H 6.778805 3.415990 5.095966 4.316974 2.136106 34 H 4.101051 4.781558 5.739659 0.977851 3.246682 35 H 2.845503 2.292664 6.231235 3.357268 4.114677 36 H 2.448742 7.256443 10.606464 6.041848 6.850018 37 H 4.423623 8.745575 11.361484 6.575306 7.302195 38 H 6.770359 10.821832 12.674766 7.980909 8.811013 39 H 7.122471 9.755535 9.738034 5.796366 7.478852 40 H 4.926283 7.377169 7.954315 3.623144 5.631029 41 H 6.561191 4.513804 2.589675 2.250743 3.782266 42 H 8.877063 4.504802 2.597535 5.993739 6.126445 43 H 7.373273 2.555470 4.509985 5.769251 5.445824 44 H 4.151693 2.316256 6.157917 3.361806 2.072341 45 H 3.496631 3.845479 6.772849 2.721918 2.044253 46 H 4.208786 4.651894 5.471650 2.629846 5.188883 47 H 3.463748 4.389284 6.573069 3.945371 5.962497 48 H 4.611290 3.468068 4.882075 3.364862 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450111 6.443595 0.000000 9 N 9.191967 11.285763 7.632636 0.000000 10 C 1.321785 1.358185 5.746805 9.971478 0.000000 11 C 2.203600 1.322266 5.675252 11.354387 2.087132 12 C 2.434559 3.603242 3.376422 10.049542 3.473545 13 C 3.298541 4.421947 2.970838 10.012509 4.295788 14 C 4.611645 5.903354 2.477701 10.051608 5.733072 15 C 5.743413 6.944867 3.172311 10.365031 6.792024 16 C 4.715923 6.436302 1.304995 8.894184 5.989408 17 C 6.035487 8.042901 2.306719 7.760584 7.351290 18 C 5.249677 7.376241 1.378657 6.862566 6.556932 19 C 8.258400 10.409499 6.486788 1.163181 9.122532 20 C 5.640046 7.879822 2.462897 5.393198 6.865513 21 C 6.551584 8.803874 3.732644 4.832384 7.731853 22 C 7.276988 9.528789 4.877849 3.510261 8.350380 23 C 7.203997 9.418877 5.089921 2.592233 8.186486 24 C 6.382703 8.558187 4.252100 3.510965 7.368793 25 C 5.549485 7.751088 2.871179 4.833634 6.668300 26 C 4.025759 4.383105 4.427475 11.346583 4.661269 27 C 4.400411 4.501910 5.182644 11.510868 4.789655 28 C 5.486633 5.080462 6.532143 12.823986 5.638010 29 C 6.179207 5.532216 7.208576 13.916882 6.309600 30 C 5.919146 5.431496 6.690827 13.791372 6.212124 31 C 4.911363 4.876152 5.366191 12.572854 5.437285 32 H 2.101011 2.151116 6.367332 9.677866 1.081925 33 H 3.232455 2.149209 6.169125 12.297753 3.147015 34 H 3.259031 5.052386 1.909165 8.164060 4.405566 35 H 5.086670 6.132221 3.322114 10.948007 6.144753 36 H 6.905419 8.931130 3.350740 7.717316 8.204691 37 H 6.918053 9.122107 4.073500 5.635882 8.121087 38 H 8.106636 10.337706 5.835993 3.492965 9.147559 39 H 6.643616 8.709074 4.891968 3.494597 7.511278 40 H 5.140407 7.238431 2.525336 5.647573 6.237425 41 H 4.191294 4.574241 4.924599 10.701388 4.596541 42 H 7.127245 6.259277 8.281616 14.917959 7.135561 43 H 6.715962 6.098127 7.452817 14.705651 6.979624 44 H 3.262329 3.955785 4.086578 10.979613 4.118018 45 H 2.523946 4.187082 2.766766 9.224339 3.751687 46 H 5.647113 6.983142 2.990333 9.638432 6.682047 47 H 6.642247 7.932044 3.470390 10.546059 7.752096 48 H 6.087281 6.954632 4.179380 11.327156 6.993961 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392017 1.554173 0.000000 14 C 4.798779 2.543997 1.566131 0.000000 15 C 5.900461 3.918925 2.564087 1.534452 0.000000 16 C 5.454138 2.969521 2.522641 1.504327 2.481264 17 C 7.214230 4.789529 4.817905 3.915590 4.672655 18 C 6.679912 4.387735 4.270434 3.670837 4.346815 19 C 10.391908 8.972301 8.928731 8.920191 9.263476 20 C 7.398471 5.368956 5.283192 4.933640 5.478400 21 C 8.385268 6.411822 6.528691 6.146399 6.769184 22 C 9.267086 7.492008 7.595353 7.344710 7.885267 23 C 9.273061 7.683517 7.629579 7.543541 7.934342 24 C 8.390427 6.839732 6.598433 6.599146 6.872943 25 C 7.412161 5.641157 5.343145 5.237147 5.562530 26 C 3.318742 2.518393 1.525001 2.537999 2.998038 27 C 3.750007 3.587764 2.534549 3.622799 3.664441 28 C 4.414683 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093824 30 C 4.373487 4.400055 3.851707 4.424454 4.634583 31 C 3.677644 3.114001 2.564722 3.127909 3.615239 32 H 3.132068 4.460406 5.220397 6.637047 7.642812 33 H 1.081057 2.859021 3.599912 4.874418 5.924521 34 H 4.410015 2.664942 1.923682 2.471600 3.067172 35 H 4.907348 2.736545 2.168929 1.093389 2.154307 36 H 8.131577 5.747486 5.877202 4.951752 5.671771 37 H 8.624491 6.564740 6.820913 6.312943 7.046933 38 H 10.102369 8.352802 8.556931 8.275480 8.863710 39 H 8.642956 7.296933 6.939615 7.074875 7.214829 40 H 6.866396 5.154955 4.627394 4.613625 4.791191 41 H 4.043542 3.828278 2.726059 3.862697 3.817679 42 H 5.547868 6.138120 5.438361 6.176545 6.057198 43 H 5.015777 5.080936 4.701112 5.099687 5.347006 44 H 2.718237 1.091119 2.189607 2.812001 4.224005 45 H 3.299837 1.091289 2.177408 2.732534 4.178643 46 H 6.089385 4.226983 2.788241 2.170327 1.092454 47 H 6.849584 4.710798 3.515027 2.171380 1.092991 48 H 5.882588 4.241326 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740420 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028623 2.502870 3.717749 1.403200 22 C 5.979282 4.406365 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944539 3.764650 2.452510 2.425280 25 C 4.161826 3.764076 2.486885 3.718497 1.402609 26 C 3.865303 6.247974 5.756493 10.291533 6.763584 27 C 4.872209 7.236517 6.551006 10.521233 7.366523 28 C 6.127006 8.529815 7.904013 11.855473 8.746310 29 C 6.579275 8.992529 8.553771 12.908694 9.547264 30 C 5.875335 8.224134 7.968031 12.731900 9.097780 31 C 4.534173 6.862472 6.616151 11.492465 7.770222 32 H 6.775205 7.952544 7.069748 8.922543 7.168478 33 H 5.731835 7.624325 7.225375 11.305249 8.091917 34 H 2.424962 4.174892 3.159769 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607607 2.940670 37 H 4.829055 2.741545 2.729862 4.583108 2.163347 38 H 6.866516 5.069325 4.648185 2.675324 3.408084 39 H 6.187381 5.883517 4.634031 2.675949 3.408586 40 H 3.784226 4.035151 2.687723 4.592601 2.152538 41 H 4.888302 7.131445 6.270167 9.754734 6.898844 42 H 7.643389 10.059172 9.630046 13.925764 10.617330 43 H 6.521598 8.786908 8.671811 13.628013 9.876390 44 H 3.380721 5.140504 5.009567 9.886041 6.131330 45 H 2.556096 3.926756 3.539933 8.133379 4.485731 46 H 2.767020 4.796514 4.187920 8.574015 5.084248 47 H 2.690500 4.482187 4.395344 9.435562 5.581936 48 H 3.436352 5.706913 5.403329 10.241743 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036878 9.077985 9.032042 7.923375 6.713080 27 C 8.699055 9.606448 9.360527 8.138296 7.054098 28 C 10.082315 10.989716 10.719050 9.474669 8.415056 29 C 10.847278 11.854357 11.709784 10.519737 9.378700 30 C 10.332493 11.439692 11.458107 10.362612 9.132390 31 C 8.979040 10.110208 10.190368 9.147509 7.885487 32 H 7.943637 8.395261 8.128024 7.365027 6.854850 33 H 9.105265 10.072001 10.136096 9.237099 8.178796 34 H 5.104357 5.999803 5.847219 4.730687 3.536765 35 H 6.804397 8.074372 8.403293 7.546322 6.171299 36 H 2.932214 4.252795 5.275675 5.288837 4.291821 37 H 1.085023 2.132935 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248798 9.041566 8.664540 7.390543 6.407664 42 H 11.924374 12.920362 12.746739 11.535999 10.416938 43 H 11.065030 12.224426 12.325616 11.275701 10.012769 44 H 7.095833 8.254567 8.567911 7.791588 6.555200 45 H 5.426079 6.526907 6.826063 6.107589 4.917575 46 H 6.441023 7.428545 7.307743 6.150739 4.920203 47 H 6.779437 7.936110 8.091528 7.126727 5.814439 48 H 7.832108 8.935126 8.935183 7.822346 6.540130 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629907 5.619074 6.440087 7.202259 7.211445 33 H 3.172068 3.703023 4.116856 4.106646 3.623222 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302222 8.312808 9.601028 10.033284 9.220306 37 H 8.340954 9.144522 10.515113 11.166622 10.527355 38 H 10.056293 10.630409 12.016029 12.851389 12.390616 39 H 8.145692 8.175626 9.457346 10.594621 10.579473 40 H 5.894178 6.118562 7.456550 8.468908 8.314531 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744964 3.995993 4.936599 4.994397 4.058945 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324184 3.653526 4.732288 5.436888 5.220202 47 H 4.007456 4.726535 5.637322 5.957366 5.402894 48 H 2.666444 3.192164 3.926548 4.232578 3.843508 31 32 33 34 35 31 C 0.000000 32 H 6.474629 0.000000 33 H 3.117316 4.163052 0.000000 34 H 4.435089 5.036642 4.986962 0.000000 35 H 2.835092 7.123748 4.777174 3.475617 0.000000 36 H 7.860577 8.756930 8.545847 5.217596 5.207685 37 H 9.150225 8.398944 9.278599 5.632692 6.818065 38 H 11.044921 9.150115 10.910417 7.023280 8.942727 39 H 9.441975 7.419246 9.515315 5.019746 8.084177 40 H 7.127328 6.491025 7.595100 2.753070 5.630429 41 H 3.369629 5.282311 4.264239 3.172369 4.523661 42 H 3.390745 7.983891 4.873748 6.933489 6.066399 43 H 2.136478 7.999750 4.121410 6.557028 4.578822 44 H 2.812315 5.156040 2.675546 3.644548 2.557510 45 H 4.109063 4.601943 3.786095 2.558160 3.022568 46 H 4.247105 7.425424 6.268177 2.647005 3.063004 47 H 4.426435 8.600798 6.839896 3.875616 2.512435 48 H 3.062671 7.887871 5.748521 3.742695 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312324 0.000000 38 H 4.712325 2.456640 0.000000 39 H 6.302781 4.960080 4.306718 0.000000 40 H 4.763977 4.301182 4.959073 2.472385 0.000000 41 H 8.208478 8.804995 10.087251 7.326253 5.427363 42 H 11.096040 12.249684 13.922769 11.569296 9.486815 43 H 9.734053 11.176908 13.144245 11.544598 9.236341 44 H 6.031469 7.107723 9.061906 8.306670 6.113713 45 H 4.832186 5.528432 7.345218 6.678897 4.606617 46 H 5.807442 6.876692 8.453531 6.377400 4.041555 47 H 5.372292 6.965095 8.864921 7.545368 5.158039 48 H 6.703048 8.112078 9.924214 8.087388 5.702745 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481227 5.994777 4.537597 0.000000 45 H 4.566662 7.201651 6.089239 1.771889 0.000000 46 H 3.494566 6.391081 6.054788 4.766834 4.410029 47 H 4.896180 6.870490 5.981921 4.905978 4.824389 48 H 3.557189 5.128725 4.539433 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1846215169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000023 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1350 736. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000039 0.000000613 0.000000286 2 9 0.000000258 0.000001068 0.000000638 3 9 -0.000000391 0.000000435 -0.000000059 4 8 -0.000000124 -0.000000008 -0.000000222 5 7 0.000000613 -0.000000159 0.000000207 6 7 0.000000778 -0.000000576 0.000000437 7 7 0.000000809 -0.000000541 0.000000397 8 7 -0.000000194 -0.000000005 -0.000000104 9 7 -0.000000453 -0.000001983 -0.000001120 10 6 0.000000834 -0.000000708 0.000000202 11 6 0.000000932 0.000000137 0.000000640 12 6 0.000000450 0.000000059 0.000000332 13 6 0.000000111 0.000000371 0.000000189 14 6 -0.000000155 0.000000569 0.000000157 15 6 -0.000000548 0.000000783 -0.000000032 16 6 -0.000000109 0.000000400 0.000000003 17 6 -0.000000033 0.000000214 -0.000000007 18 6 -0.000000180 -0.000000107 0.000000019 19 6 -0.000000290 -0.000001715 -0.000000862 20 6 -0.000000196 -0.000000492 -0.000000293 21 6 -0.000000071 -0.000000650 -0.000000442 22 6 -0.000000127 -0.000001048 -0.000000543 23 6 -0.000000388 -0.000001246 -0.000000718 24 6 -0.000000479 -0.000001092 -0.000000823 25 6 -0.000000420 -0.000000728 -0.000000513 26 6 0.000000034 0.000000522 0.000000278 27 6 -0.000000100 0.000000360 -0.000000018 28 6 -0.000000220 0.000000581 0.000000110 29 6 -0.000000034 0.000000933 0.000000352 30 6 0.000000152 0.000001077 0.000000471 31 6 0.000000086 0.000000935 0.000000411 32 1 0.000000904 -0.000001053 0.000000176 33 1 0.000000855 0.000000196 0.000000688 34 1 -0.000000167 -0.000000154 -0.000000081 35 1 -0.000000038 0.000000901 0.000000333 36 1 0.000000037 0.000000176 0.000000054 37 1 0.000000091 -0.000000492 -0.000000158 38 1 -0.000000014 -0.000001185 -0.000000492 39 1 -0.000000578 -0.000001294 -0.000000896 40 1 -0.000000491 -0.000000593 -0.000000579 41 1 -0.000000272 0.000000105 -0.000000133 42 1 -0.000000085 0.000001063 0.000000402 43 1 0.000000219 0.000001355 0.000000716 44 1 0.000000574 0.000000449 0.000000538 45 1 0.000000467 0.000000055 0.000000402 46 1 -0.000000701 0.000000528 -0.000000262 47 1 -0.000000711 0.000000972 -0.000000070 48 1 -0.000000595 0.000000976 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001983 RMS 0.000000586 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 0.000000040 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -2.32D-11 DEPred=-1.34D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.21889097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.390911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979009 6.698543 2 9 0 -1.994852 10.816557 2.790161 3 9 0 2.389855 9.347516 -0.042767 4 8 0 1.083862 8.428605 4.478996 5 7 0 1.111219 11.213434 5.091373 6 7 0 2.123745 10.940270 5.942237 7 7 0 2.684211 12.647509 4.567204 8 7 0 -0.489078 7.380163 6.492151 9 7 0 3.766017 4.200579 11.973166 10 6 0 3.039605 11.825018 5.587925 11 6 0 1.462967 12.228912 4.281326 12 6 0 -0.109881 10.438921 5.113594 13 6 0 -0.053386 9.196319 4.181821 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474969 7.895319 5.809770 17 6 0 -2.183590 7.277624 8.053904 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981156 4.682667 11.262832 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110430 6.363695 10.063709 22 6 0 0.820131 5.787978 10.913045 23 6 0 2.016449 5.274526 10.390345 24 6 0 2.266073 5.346417 9.012744 25 6 0 1.325721 5.921536 8.172208 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187494 9.285901 1.973625 28 6 0 1.301714 9.710970 0.658687 29 6 0 0.337329 10.494434 0.043745 30 6 0 -0.781227 10.861124 0.785600 31 6 0 -0.893295 10.436210 2.099749 32 1 0 3.996168 11.881743 6.090251 33 1 0 0.807139 12.628781 3.520616 34 1 0 0.900369 7.982360 5.329519 35 1 0 -2.211013 8.978549 4.143418 36 1 0 -2.733787 7.069899 8.960446 37 1 0 -1.020524 6.777259 10.485574 38 1 0 0.631003 5.740854 11.980034 39 1 0 3.191133 4.949429 8.608506 40 1 0 1.514303 5.970404 7.105663 41 1 0 1.960587 8.673585 2.420556 42 1 0 0.460209 10.807774 -0.986853 43 1 0 -1.568149 11.472149 0.357354 44 1 0 -0.941387 11.088182 4.835030 45 1 0 -0.252761 10.114978 6.145853 46 1 0 -0.488802 6.497080 3.635188 47 1 0 -2.263935 6.518200 3.637243 48 1 0 -1.370866 7.426655 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926373 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795452 0.000000 5 N 5.446426 3.885971 5.610344 2.851496 0.000000 6 N 5.936392 5.187844 6.199029 3.087215 1.350480 7 N 7.632557 5.329531 5.677009 4.513098 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383731 9 N 9.349359 12.699856 13.144103 9.012921 10.177778 10 C 7.217041 5.847241 6.185862 4.073117 2.083091 11 C 6.596613 4.021795 5.278196 3.824282 1.345771 12 C 4.088690 3.015637 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882565 1.403933 2.500468 14 C 2.848637 3.008531 5.879176 2.439746 3.848407 15 C 3.715609 3.808964 5.597711 2.963036 5.059024 16 C 1.737351 4.233432 7.162258 2.933082 4.267827 17 C 1.714705 6.345601 9.526643 4.978048 5.926462 18 C 2.543279 6.358553 8.776420 4.073327 5.346278 19 C 8.189045 11.583239 12.244470 7.978234 9.177935 20 C 3.982950 7.642464 9.473313 4.750201 6.058733 21 C 4.699424 8.734044 10.830304 6.072825 7.052412 22 C 6.073968 9.959517 11.626013 6.959846 7.963176 23 C 6.764815 10.225822 11.206182 6.764760 8.010566 24 C 6.297195 9.316569 9.900828 5.608242 7.150715 25 C 4.981852 7.997116 8.964125 4.470314 6.127132 26 C 5.267684 2.375001 3.626988 2.359587 3.018939 27 C 6.424919 3.624495 2.348469 2.650015 3.666273 28 C 7.595266 4.078340 1.344689 4.035676 4.684271 29 C 7.843591 3.617407 2.352822 4.949385 5.156978 30 C 6.931105 2.343744 3.610120 4.799675 4.716477 31 C 5.610747 1.354533 4.068748 3.687877 3.684015 32 H 8.004072 6.922249 6.827625 4.796023 3.125272 33 H 6.778781 3.415973 5.096017 4.317006 2.136106 34 H 4.101052 4.781560 5.739658 0.977851 3.246692 35 H 2.845503 2.292663 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606465 6.041847 6.850013 37 H 4.423624 8.745549 11.361464 6.575284 7.302149 38 H 6.770361 10.821813 12.674751 7.980893 8.810981 39 H 7.122469 9.755551 9.738057 5.796389 7.478906 40 H 4.926279 7.377189 7.954340 3.623177 5.631093 41 H 6.561192 4.513805 2.589675 2.250742 3.782265 42 H 8.877062 4.504802 2.597535 5.993738 6.126436 43 H 7.373269 2.555470 4.509985 5.769250 5.445813 44 H 4.151673 2.316259 6.157921 3.361806 2.072339 45 H 3.496626 3.845486 6.772846 2.721916 2.044254 46 H 4.208792 4.651896 5.471655 2.629842 5.188886 47 H 3.463757 4.389285 6.573072 3.945369 5.962498 48 H 4.611295 3.468071 4.882077 3.364858 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450126 6.443611 0.000000 9 N 9.191985 11.285796 7.632635 0.000000 10 C 1.321785 1.358185 5.746823 9.971512 0.000000 11 C 2.203600 1.322266 5.675262 11.354408 2.087132 12 C 2.434560 3.603242 3.376420 10.049538 3.473545 13 C 3.298534 4.421953 2.970837 10.012507 4.295786 14 C 4.611646 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172309 10.365027 6.792023 16 C 4.715932 6.436308 1.304995 8.894183 5.989418 17 C 6.035499 8.042899 2.306719 7.760582 7.351299 18 C 5.249691 7.376250 1.378657 6.862565 6.556949 19 C 8.258419 10.409530 6.486787 1.163181 9.122564 20 C 5.640062 7.879838 2.462896 5.393198 6.865535 21 C 6.551573 8.803858 3.732641 4.832384 7.731844 22 C 7.276981 9.528781 4.877846 3.510262 8.350379 23 C 7.204015 9.418904 5.089920 2.592233 8.186516 24 C 6.382747 8.558248 4.252102 3.510965 7.368854 25 C 5.549532 7.751146 2.871181 4.833634 6.668360 26 C 4.025740 4.383103 4.427475 11.346582 4.661253 27 C 4.400385 4.501913 5.182645 11.510869 4.789634 28 C 5.486603 5.080459 6.532144 12.823987 5.637983 29 C 6.179180 5.532203 7.208577 13.916882 6.309571 30 C 5.919124 5.431478 6.690827 13.791371 6.212099 31 C 4.911346 4.876139 5.366191 12.572853 5.437266 32 H 2.101011 2.151116 6.367353 9.677909 1.081925 33 H 3.232455 2.149208 6.169132 12.297770 3.147015 34 H 3.259034 5.052408 1.909167 8.164059 4.405579 35 H 5.086671 6.132217 3.322114 10.948006 6.144752 36 H 6.905431 8.931126 3.350740 7.717313 8.204700 37 H 6.918020 9.122061 4.073494 5.635883 8.121052 38 H 8.106614 10.337678 5.835989 3.492965 9.147539 39 H 6.643681 8.709164 4.891972 3.494596 7.511365 40 H 5.140482 7.238521 2.525342 5.647573 6.237514 41 H 4.191267 4.574254 4.924601 10.701389 4.596525 42 H 7.127216 6.259262 8.281617 14.917959 7.135529 43 H 6.715943 6.098104 7.452817 14.705650 6.979597 44 H 3.262333 3.955779 4.086569 10.979605 4.118018 45 H 2.523954 4.187081 2.766764 9.224330 3.751692 46 H 5.647107 6.983154 2.990330 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752097 48 H 6.087271 6.954634 4.179378 11.327153 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543996 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454139 2.969518 2.522641 1.504326 2.481264 17 C 7.214220 4.789518 4.817902 3.915590 4.672660 18 C 6.679913 4.387727 4.270431 3.670836 4.346816 19 C 10.391927 8.972296 8.928730 8.920190 9.263473 20 C 7.398477 5.368949 5.283190 4.933639 5.478400 21 C 8.385244 6.411794 6.528676 6.146394 6.769188 22 C 9.267069 7.491984 7.595340 7.344706 7.885270 23 C 9.273077 7.683512 7.629577 7.543539 7.934340 24 C 8.390473 6.839746 6.598443 6.599148 6.872935 25 C 7.412206 5.641174 5.343157 5.237149 5.562522 26 C 3.318751 2.518393 1.525001 2.537999 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729558 3.809677 4.770186 4.655596 29 C 4.715143 5.089838 4.354474 5.125941 5.093827 30 C 4.373482 4.400056 3.851707 4.424454 4.634586 31 C 3.677639 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220391 6.637049 7.642809 33 H 1.081057 2.859019 3.599929 4.874423 5.924535 34 H 4.410037 2.664942 1.923682 2.471601 3.067170 35 H 4.907342 2.736546 2.168929 1.093389 2.154307 36 H 8.131563 5.747474 5.877199 4.951753 5.671777 37 H 8.624439 6.564694 6.820887 6.312934 7.046940 38 H 10.102335 8.352768 8.556912 8.275474 8.863716 39 H 8.643028 7.296960 6.939634 7.074879 7.214818 40 H 6.866472 5.154993 4.627421 4.613631 4.791177 41 H 4.043568 3.828277 2.726058 3.862698 3.817681 42 H 5.547871 6.138120 5.438361 6.176545 6.057201 43 H 5.015766 5.080937 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089400 4.226982 2.788240 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486884 3.718497 1.402609 26 C 3.865302 6.247972 5.756491 10.291532 6.763582 27 C 4.872210 7.236516 6.551006 10.521234 7.366523 28 C 6.127007 8.529815 7.904013 11.855473 8.746310 29 C 6.579276 8.992527 8.553770 12.908694 9.547263 30 C 5.875335 8.224131 7.968029 12.731899 9.097778 31 C 4.534172 6.862469 6.616148 11.492463 7.770220 32 H 6.775218 7.952562 7.069771 8.922585 7.168507 33 H 5.731832 7.624305 7.225370 11.305264 8.091918 34 H 2.424964 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408586 40 H 3.784229 4.035145 2.687722 4.592601 2.152538 41 H 4.888304 7.131445 6.270168 9.754735 6.898845 42 H 7.643389 10.059171 9.630045 13.925764 10.617330 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380710 5.140484 5.009552 9.886031 6.131316 45 H 2.556097 3.926746 3.539924 8.133369 4.485721 46 H 2.767021 4.796520 4.187922 8.574011 5.084248 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077973 9.032041 7.923385 6.713092 27 C 8.699043 9.606438 9.360527 8.138308 7.054111 28 C 10.082303 10.989706 10.719051 9.474681 8.415069 29 C 10.847266 11.854346 11.709783 10.519747 9.378712 30 C 10.332480 11.439681 11.458106 10.362622 9.132401 31 C 8.979026 10.110196 10.190366 9.147518 7.885497 32 H 7.943637 8.395268 8.128063 7.365098 6.854918 33 H 9.105235 10.071979 10.136107 9.237141 8.178837 34 H 5.104346 5.999793 5.847218 4.730697 3.536779 35 H 6.804392 8.074368 8.403292 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248788 9.041556 8.664541 7.390556 6.407678 42 H 11.924361 12.920351 12.746739 11.536009 10.416950 43 H 11.065015 12.224413 12.325615 11.275709 10.012778 44 H 7.095799 8.254537 8.567901 7.791596 6.555210 45 H 5.426046 6.526878 6.826053 6.107598 4.917589 46 H 6.441028 7.428548 7.307740 6.150729 4.920193 47 H 6.779448 7.936118 8.091526 7.126715 5.814426 48 H 7.832110 8.935127 8.935181 7.822340 6.540124 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629886 5.619044 6.440049 7.202220 7.211413 33 H 3.172094 3.703066 4.116900 4.106676 3.623234 34 H 3.195929 3.611604 4.996583 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302219 8.312808 9.601027 10.033282 9.220303 37 H 8.340929 9.144501 10.515092 11.166600 10.527331 38 H 10.056275 10.630393 12.016013 12.851372 12.390597 39 H 8.145712 8.175647 9.457368 10.594642 10.579492 40 H 5.894203 6.118589 7.456576 8.468932 8.314553 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744966 3.995996 4.936603 4.994403 4.058951 45 H 3.462985 4.491012 5.717395 6.142306 5.437676 46 H 3.324187 3.653530 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192165 3.926550 4.232581 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474606 0.000000 33 H 3.117324 4.163051 0.000000 34 H 4.435089 5.036652 4.986987 0.000000 35 H 2.835091 7.123748 4.777166 3.475618 0.000000 36 H 7.860573 8.756948 8.545822 5.217596 5.207686 37 H 9.150200 8.398917 9.278539 5.632673 6.818055 38 H 11.044902 9.150103 10.910376 7.023265 8.942721 39 H 9.441993 7.419344 9.515383 5.019765 8.084182 40 H 7.127350 6.491120 7.595171 2.753102 5.630436 41 H 3.369629 5.282285 4.264287 3.172368 4.523660 42 H 3.390745 7.983847 4.873777 6.933488 6.066398 43 H 2.136478 7.999718 4.121409 6.557029 4.578821 44 H 2.812319 5.156041 2.675531 3.644546 2.557505 45 H 4.109067 4.601950 3.786088 2.558157 3.022576 46 H 4.247108 7.425421 6.268201 2.647000 3.063004 47 H 4.426436 8.600798 6.839905 3.875614 2.512435 48 H 3.062674 7.887860 5.748539 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312341 0.000000 38 H 4.712332 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763966 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804975 10.087236 7.326276 5.427392 42 H 11.096039 12.249661 13.922751 11.569317 9.486837 43 H 9.734049 11.176883 13.144226 11.544616 9.236361 44 H 6.031448 7.107670 9.061866 8.306693 6.113742 45 H 4.832176 5.528381 7.345179 6.678920 4.606652 46 H 5.807448 6.876701 8.453537 6.377386 4.041536 47 H 5.372302 6.965114 8.864936 7.545348 5.158013 48 H 6.703053 8.112083 9.924218 8.087379 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994783 4.537603 0.000000 45 H 4.566658 7.201652 6.089243 1.771889 0.000000 46 H 3.494569 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824392 48 H 3.557189 5.128729 4.539436 4.414293 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844935893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000024 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2849 2421. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2255 201. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000048 0.000000631 0.000000243 2 9 0.000000340 0.000001041 0.000000647 3 9 -0.000000345 0.000000410 -0.000000070 4 8 -0.000000100 -0.000000049 0.000000024 5 7 0.000000566 -0.000000164 0.000000542 6 7 0.000000643 -0.000000548 0.000000103 7 7 0.000001103 -0.000000473 0.000000663 8 7 -0.000000105 0.000000050 -0.000000121 9 7 -0.000000402 -0.000002001 -0.000001074 10 6 0.000000899 -0.000000561 0.000000221 11 6 0.000000846 -0.000000187 0.000000357 12 6 0.000000404 0.000000259 0.000000404 13 6 -0.000000032 0.000000234 0.000000141 14 6 -0.000000150 0.000000662 0.000000122 15 6 -0.000000586 0.000000773 -0.000000093 16 6 -0.000000197 0.000000436 0.000000111 17 6 -0.000000079 0.000000186 0.000000091 18 6 -0.000000174 -0.000000075 -0.000000213 19 6 -0.000000451 -0.000001638 -0.000000990 20 6 -0.000000190 -0.000000514 -0.000000355 21 6 -0.000000084 -0.000000693 -0.000000230 22 6 -0.000000166 -0.000001057 -0.000000487 23 6 -0.000000253 -0.000001302 -0.000000747 24 6 -0.000000386 -0.000001121 -0.000000689 25 6 -0.000000365 -0.000000699 -0.000000587 26 6 -0.000000038 0.000000556 0.000000177 27 6 -0.000000188 0.000000392 0.000000059 28 6 -0.000000184 0.000000589 0.000000079 29 6 -0.000000080 0.000000914 0.000000349 30 6 0.000000104 0.000001088 0.000000532 31 6 0.000000168 0.000000871 0.000000471 32 1 0.000000893 -0.000001052 0.000000204 33 1 0.000000808 0.000000226 0.000000615 34 1 -0.000000151 -0.000000088 -0.000000214 35 1 -0.000000008 0.000000859 0.000000349 36 1 -0.000000032 0.000000196 0.000000055 37 1 0.000000076 -0.000000536 -0.000000161 38 1 -0.000000043 -0.000001197 -0.000000518 39 1 -0.000000591 -0.000001257 -0.000000920 40 1 -0.000000471 -0.000000583 -0.000000550 41 1 -0.000000278 0.000000104 -0.000000146 42 1 -0.000000088 0.000001082 0.000000367 43 1 0.000000228 0.000001364 0.000000696 44 1 0.000000599 0.000000427 0.000000595 45 1 0.000000485 -0.000000002 0.000000299 46 1 -0.000000705 0.000000516 -0.000000260 47 1 -0.000000689 0.000000984 -0.000000077 48 1 -0.000000597 0.000000947 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002001 RMS 0.000000585 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 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= -3.50D-11 DEPred=-1.39D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.57541438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 -0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 -0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 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2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13985 D85 0.00631 0.00000 0.00000 -0.00000 -0.00000 0.00631 D86 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D87 -3.11687 -0.00000 0.00000 -0.00000 -0.00000 -3.11687 D88 0.01531 -0.00000 0.00000 -0.00000 -0.00000 0.01531 D89 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D90 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D92 -3.13152 -0.00000 0.00000 -0.00000 -0.00000 -3.13152 D93 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D94 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D95 -0.00376 -0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13299 0.00000 0.00000 0.00000 0.00000 -3.13299 D99 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D100 0.00486 -0.00000 0.00000 0.00000 0.00000 0.00486 D101 -3.12885 -0.00000 0.00000 0.00000 0.00000 -3.12885 D102 0.01315 -0.00000 0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.121746D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979009 6.698545 2 9 0 -1.994854 10.816560 2.790160 3 9 0 2.389847 9.347509 -0.042772 4 8 0 1.083859 8.428609 4.478996 5 7 0 1.111223 11.213432 5.091374 6 7 0 2.123736 10.940272 5.942254 7 7 0 2.684233 12.647488 4.567206 8 7 0 -0.489078 7.380168 6.492153 9 7 0 3.766022 4.200586 11.973165 10 6 0 3.039607 11.825010 5.587943 11 6 0 1.462989 12.228896 4.281317 12 6 0 -0.109882 10.438927 5.113591 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352374 8.343996 4.379156 15 6 0 -1.368982 7.118757 3.455545 16 6 0 -1.474970 7.895324 5.809772 17 6 0 -2.183590 7.277623 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981160 4.682672 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110440 6.363673 10.063706 22 6 0 0.820122 5.787957 10.913042 23 6 0 2.016452 5.274529 10.390344 24 6 0 2.266086 5.346444 9.012747 25 6 0 1.325734 5.921562 8.172211 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187489 9.285898 1.973622 28 6 0 1.301708 9.710965 0.658683 29 6 0 0.337322 10.494430 0.043741 30 6 0 -0.781232 10.861123 0.785597 31 6 0 -0.893298 10.436210 2.099747 32 1 0 3.996163 11.881734 6.090281 33 1 0 0.807174 12.628758 3.520592 34 1 0 0.900366 7.982366 5.329519 35 1 0 -2.211015 8.978554 4.143421 36 1 0 -2.733788 7.069897 8.960446 37 1 0 -1.020543 6.777217 10.485570 38 1 0 0.630986 5.740815 11.980028 39 1 0 3.191156 4.949475 8.608511 40 1 0 1.514323 5.970447 7.105668 41 1 0 1.960581 8.673582 2.420552 42 1 0 0.460202 10.807768 -0.986858 43 1 0 -1.568153 11.472148 0.357351 44 1 0 -0.941383 11.088192 4.835022 45 1 0 -0.252767 10.114986 6.145849 46 1 0 -0.488808 6.497083 3.635189 47 1 0 -2.263941 6.518205 3.637247 48 1 0 -1.370874 7.426658 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926376 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795453 0.000000 5 N 5.446428 3.885976 5.610348 2.851490 0.000000 6 N 5.936384 5.187850 6.199053 3.087219 1.350480 7 N 7.632561 5.329544 5.677008 4.513083 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383726 9 N 9.349360 12.699858 13.144102 9.012921 10.177771 10 C 7.217036 5.847252 6.185883 4.073113 2.083092 11 C 6.596622 4.021806 5.278182 3.824264 1.345771 12 C 4.088695 3.015635 5.833345 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715605 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267825 17 C 1.714705 6.345604 9.526643 4.978048 5.926464 18 C 2.543279 6.358555 8.776419 4.073327 5.346276 19 C 8.189046 11.583240 12.244469 7.978234 9.177928 20 C 3.982950 7.642466 9.473312 4.750202 6.058730 21 C 4.699424 8.734054 10.830310 6.072833 7.052426 22 C 6.073968 9.959525 11.626018 6.959852 7.963186 23 C 6.764815 10.225824 11.206181 6.764761 8.010561 24 C 6.297196 9.316564 9.900821 5.608235 7.150694 25 C 4.981853 7.997111 8.964117 4.470305 6.127109 26 C 5.267685 2.375001 3.626988 2.359587 3.018943 27 C 6.424919 3.624495 2.348469 2.650016 3.666276 28 C 7.595266 4.078340 1.344689 4.035677 4.684276 29 C 7.843591 3.617407 2.352822 4.949386 5.156984 30 C 6.931107 2.343744 3.610120 4.799675 4.716484 31 C 5.610749 1.354533 4.068748 3.687877 3.684021 32 H 8.004063 6.922260 6.827657 4.796022 3.125272 33 H 6.778797 3.415985 5.095980 4.316983 2.136106 34 H 4.101051 4.781559 5.739659 0.977851 3.246685 35 H 2.845503 2.292664 6.231234 3.357268 4.114677 36 H 2.448742 7.256441 10.606465 6.041848 6.850015 37 H 4.423624 8.745565 11.361477 6.575297 7.302176 38 H 6.770360 10.821825 12.674761 7.980903 8.811000 39 H 7.122470 9.755541 9.738044 5.796375 7.478872 40 H 4.926282 7.377177 7.954325 3.623157 5.631053 41 H 6.561191 4.513804 2.589675 2.250743 3.782266 42 H 8.877063 4.504802 2.597535 5.993739 6.126442 43 H 7.373272 2.555470 4.509985 5.769251 5.445821 44 H 4.151686 2.316257 6.157918 3.361806 2.072340 45 H 3.496627 3.845481 6.772848 2.721918 2.044253 46 H 4.208789 4.651895 5.471653 2.629845 5.188884 47 H 3.463752 4.389284 6.573070 3.945371 5.962497 48 H 4.611292 3.468070 4.882076 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450116 6.443600 0.000000 9 N 9.191973 11.285773 7.632635 0.000000 10 C 1.321785 1.358185 5.746810 9.971489 0.000000 11 C 2.203600 1.322266 5.675255 11.354394 2.087132 12 C 2.434560 3.603242 3.376422 10.049542 3.473545 13 C 3.298539 4.421949 2.970838 10.012509 4.295788 14 C 4.611646 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172310 10.365029 6.792024 16 C 4.715925 6.436303 1.304995 8.894184 5.989410 17 C 6.035489 8.042899 2.306719 7.760583 7.351291 18 C 5.249680 7.376243 1.378657 6.862566 6.556936 19 C 8.258406 10.409508 6.486788 1.163181 9.122541 20 C 5.640050 7.879826 2.462897 5.393198 6.865519 21 C 6.551578 8.803866 3.732643 4.832384 7.731846 22 C 7.276983 9.528783 4.877848 3.510261 8.350377 23 C 7.204003 9.418885 5.089921 2.592233 8.186495 24 C 6.382719 8.558208 4.252101 3.510965 7.368815 25 C 5.549502 7.751108 2.871180 4.833634 6.668321 26 C 4.025754 4.383105 4.427475 11.346583 4.661265 27 C 4.400404 4.501912 5.182645 11.510869 4.789650 28 C 5.486625 5.080462 6.532144 12.823987 5.638003 29 C 6.179200 5.532213 7.208577 13.916883 6.309593 30 C 5.919140 5.431492 6.690827 13.791372 6.212117 31 C 4.911358 4.876149 5.366191 12.572854 5.437280 32 H 2.101011 2.151116 6.367338 9.677879 1.081925 33 H 3.232455 2.149209 6.169128 12.297758 3.147015 34 H 3.259032 5.052392 1.909166 8.164060 4.405570 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905420 8.931127 3.350740 7.717315 8.204691 37 H 6.918037 9.122088 4.073498 5.635882 8.121070 38 H 8.106625 10.337693 5.835992 3.492965 9.147548 39 H 6.643641 8.709106 4.891969 3.494597 7.511310 40 H 5.140436 7.238464 2.525338 5.647573 6.237458 41 H 4.191287 4.574245 4.924600 10.701389 4.596537 42 H 7.127237 6.259274 8.281617 14.917959 7.135553 43 H 6.715957 6.098121 7.452817 14.705651 6.979617 44 H 3.262331 3.955783 4.086575 10.979611 4.118018 45 H 2.523949 4.187082 2.766766 9.224337 3.751688 46 H 5.647111 6.983146 2.990331 9.638429 6.682047 47 H 6.642247 7.932046 3.470390 10.546058 7.752097 48 H 6.087278 6.954633 4.179379 11.327155 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543997 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214226 4.789525 4.817904 3.915590 4.672657 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391914 8.972300 8.928731 8.920191 9.263474 20 C 7.398472 5.368954 5.283192 4.933639 5.478400 21 C 8.385258 6.411812 6.528686 6.146397 6.769185 22 C 9.267079 7.491999 7.595348 7.344708 7.885268 23 C 9.273066 7.683516 7.629578 7.543540 7.934341 24 C 8.390443 6.839738 6.598437 6.599147 6.872940 25 C 7.412177 5.641165 5.343150 5.237148 5.562527 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750012 3.587764 2.534549 3.622800 3.664442 28 C 4.414687 4.729558 3.809677 4.770186 4.655595 29 C 4.715140 5.089838 4.354474 5.125940 5.093825 30 C 4.373486 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642811 33 H 1.081057 2.859020 3.599917 4.874420 5.924525 34 H 4.410022 2.664942 1.923682 2.471600 3.067171 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131572 5.747481 5.877201 4.951752 5.671773 37 H 8.624471 6.564723 6.820903 6.312939 7.046936 38 H 10.102355 8.352790 8.556924 8.275478 8.863712 39 H 8.642982 7.296944 6.939623 7.074877 7.214824 40 H 6.866424 5.154971 4.627405 4.613627 4.791185 41 H 4.043550 3.828278 2.726059 3.862697 3.817680 42 H 5.547869 6.138120 5.438361 6.176545 6.057199 43 H 5.015774 5.080936 4.701112 5.099687 5.347007 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732535 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291533 6.763583 27 C 4.872210 7.236517 6.551006 10.521234 7.366524 28 C 6.127006 8.529815 7.904014 11.855474 8.746311 29 C 6.579276 8.992528 8.553770 12.908695 9.547264 30 C 5.875335 8.224133 7.968030 12.731900 9.097779 31 C 4.534173 6.862471 6.616150 11.492464 7.770222 32 H 6.775209 7.952547 7.069754 8.922556 7.168486 33 H 5.731834 7.624319 7.225373 11.305254 8.091918 34 H 2.424962 4.174892 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270168 9.754734 6.898845 42 H 7.643389 10.059172 9.630046 13.925765 10.617331 43 H 6.521598 8.786906 8.671810 13.628013 9.876389 44 H 3.380718 5.140497 5.009563 9.886039 6.131326 45 H 2.556096 3.926751 3.539930 8.133377 4.485728 46 H 2.767021 4.796516 4.187920 8.574013 5.084248 47 H 2.690501 4.482190 4.395345 9.435561 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077981 9.032042 7.923379 6.713085 27 C 8.699051 9.606444 9.360527 8.138301 7.054104 28 C 10.082311 10.989713 10.719051 9.474674 8.415062 29 C 10.847274 11.854353 11.709784 10.519741 9.378705 30 C 10.332489 11.439688 11.458107 10.362616 9.132394 31 C 8.979035 10.110204 10.190368 9.147513 7.885491 32 H 7.943632 8.395259 8.128035 7.365052 6.854873 33 H 9.105254 10.071992 10.136100 9.237114 8.178811 34 H 5.104353 5.999799 5.847219 4.730691 3.536771 35 H 6.804395 8.074371 8.403292 7.546323 6.171300 36 H 2.932216 4.252796 5.275674 5.288835 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248795 9.041563 8.664541 7.390549 6.407669 42 H 11.924369 12.920358 12.746740 11.536003 10.416943 43 H 11.065024 12.224421 12.325616 11.275704 10.012773 44 H 7.095822 8.254557 8.567909 7.791592 6.555205 45 H 5.426067 6.526897 6.826061 6.107595 4.917582 46 H 6.441024 7.428546 7.307741 6.150735 4.920199 47 H 6.779441 7.936113 8.091527 7.126722 5.814434 48 H 7.832109 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619066 6.440077 7.202248 7.211437 33 H 3.172076 3.703035 4.116868 4.106655 3.623226 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106498 36 H 7.302221 8.312808 9.601028 10.033283 9.220304 37 H 8.340945 9.144514 10.515105 11.166614 10.527346 38 H 10.056287 10.630403 12.016023 12.851383 12.390609 39 H 8.145700 8.175634 9.457355 10.594630 10.579481 40 H 5.894188 6.118573 7.456561 8.468918 8.314540 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058947 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653528 4.732290 5.436890 5.220203 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474623 0.000000 33 H 3.117318 4.163051 0.000000 34 H 4.435089 5.036645 4.986969 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860576 8.756933 8.545839 5.217596 5.207685 37 H 9.150216 8.398929 9.278577 5.632684 6.818061 38 H 11.044914 9.150105 10.910401 7.023274 8.942725 39 H 9.441982 7.419282 9.515339 5.019754 8.084179 40 H 7.127336 6.491060 7.595126 2.753083 5.630432 41 H 3.369629 5.282305 4.264253 3.172369 4.523661 42 H 3.390745 7.983879 4.873756 6.933489 6.066399 43 H 2.136478 7.999741 4.121410 6.557029 4.578822 44 H 2.812316 5.156040 2.675542 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022570 46 H 4.247107 7.425423 6.268185 2.647003 3.063004 47 H 4.426435 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887868 5.748527 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312331 0.000000 38 H 4.712328 2.456640 0.000000 39 H 6.302778 4.960081 4.306718 0.000000 40 H 4.763973 4.301182 4.959073 2.472385 0.000000 41 H 8.208478 8.804988 10.087246 7.326262 5.427375 42 H 11.096040 12.249675 13.922762 11.569305 9.486824 43 H 9.734051 11.176899 13.144238 11.544605 9.236349 44 H 6.031462 7.107704 9.061892 8.306681 6.113725 45 H 4.832182 5.528413 7.345204 6.678908 4.606632 46 H 5.807444 6.876695 8.453533 6.377394 4.041547 47 H 5.372296 6.965102 8.864927 7.545360 5.158029 48 H 6.703050 8.112080 9.924215 8.087384 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481227 5.994778 4.537598 0.000000 45 H 4.566661 7.201652 6.089240 1.771889 0.000000 46 H 3.494567 6.391083 6.054789 4.766833 4.410028 47 H 4.896181 6.870491 5.981922 4.905976 4.824390 48 H 3.557189 5.128727 4.539435 4.414294 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845615488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000016 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3161. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3594 1032. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3161. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3074 1634. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000036 0.000000627 0.000000252 2 9 0.000000283 0.000001062 0.000000622 3 9 -0.000000375 0.000000426 -0.000000068 4 8 -0.000000138 0.000000009 -0.000000193 5 7 0.000000705 -0.000000058 0.000000229 6 7 0.000000716 -0.000000592 0.000000378 7 7 0.000000779 -0.000000471 0.000000330 8 7 -0.000000202 0.000000003 -0.000000090 9 7 -0.000000431 -0.000001996 -0.000001100 10 6 0.000000835 -0.000000781 0.000000298 11 6 0.000000839 0.000000033 0.000000592 12 6 0.000000468 0.000000105 0.000000346 13 6 0.000000084 0.000000364 0.000000173 14 6 -0.000000160 0.000000577 0.000000154 15 6 -0.000000558 0.000000782 -0.000000041 16 6 -0.000000140 0.000000397 0.000000050 17 6 -0.000000010 0.000000213 -0.000000010 18 6 -0.000000125 -0.000000109 -0.000000043 19 6 -0.000000362 -0.000001673 -0.000000922 20 6 -0.000000202 -0.000000482 -0.000000342 21 6 -0.000000058 -0.000000666 -0.000000389 22 6 -0.000000103 -0.000001060 -0.000000542 23 6 -0.000000357 -0.000001259 -0.000000722 24 6 -0.000000483 -0.000001093 -0.000000772 25 6 -0.000000398 -0.000000734 -0.000000514 26 6 0.000000041 0.000000519 0.000000261 27 6 -0.000000144 0.000000368 0.000000031 28 6 -0.000000201 0.000000574 0.000000109 29 6 -0.000000041 0.000000934 0.000000338 30 6 0.000000119 0.000001085 0.000000505 31 6 0.000000108 0.000000914 0.000000433 32 1 0.000000954 -0.000001046 0.000000205 33 1 0.000000884 0.000000188 0.000000711 34 1 -0.000000150 -0.000000152 -0.000000102 35 1 -0.000000029 0.000000885 0.000000342 36 1 0.000000003 0.000000174 0.000000081 37 1 0.000000073 -0.000000500 -0.000000155 38 1 -0.000000027 -0.000001187 -0.000000506 39 1 -0.000000588 -0.000001279 -0.000000903 40 1 -0.000000487 -0.000000589 -0.000000569 41 1 -0.000000277 0.000000105 -0.000000135 42 1 -0.000000085 0.000001068 0.000000388 43 1 0.000000220 0.000001358 0.000000708 44 1 0.000000585 0.000000435 0.000000562 45 1 0.000000477 0.000000056 0.000000363 46 1 -0.000000704 0.000000528 -0.000000263 47 1 -0.000000706 0.000000970 -0.000000074 48 1 -0.000000596 0.000000968 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001996 RMS 0.000000585 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 0.000000029 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 1.27D-11 DEPred=-6.12D-12 R=-2.08D+00 Trust test=-2.08D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.37774697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 -0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 -0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 -0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 -0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00000 0.00000 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 -0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D12 -3.11409 0.00000 0.00000 -0.00000 -0.00000 -3.11409 D13 0.03886 0.00000 0.00000 -0.00000 -0.00000 0.03886 D14 -1.55659 0.00000 0.00000 0.00001 0.00001 -1.55658 D15 2.58038 0.00000 0.00000 0.00001 0.00001 2.58039 D16 0.54177 0.00000 0.00000 0.00001 0.00001 0.54179 D17 1.55216 0.00000 0.00000 0.00001 0.00001 1.55218 D18 -0.59406 0.00000 0.00000 0.00002 0.00002 -0.59404 D19 -2.63266 0.00000 0.00000 0.00002 0.00002 -2.63265 D20 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 D25 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 -0.00000 0.00000 -0.00000 -0.00000 -3.12397 D28 0.01389 0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 0.00000 0.00000 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0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.598141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979010 6.698544 2 9 0 -1.994852 10.816557 2.790161 3 9 0 2.389855 9.347516 -0.042767 4 8 0 1.083862 8.428605 4.478996 5 7 0 1.111219 11.213435 5.091373 6 7 0 2.123744 10.940271 5.942238 7 7 0 2.684211 12.647509 4.567203 8 7 0 -0.489078 7.380163 6.492151 9 7 0 3.766016 4.200578 11.973166 10 6 0 3.039604 11.825020 5.587925 11 6 0 1.462967 12.228912 4.281325 12 6 0 -0.109881 10.438922 5.113594 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455544 16 6 0 -1.474969 7.895320 5.809770 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981156 4.682666 11.262832 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110431 6.363694 10.063709 22 6 0 0.820130 5.787977 10.913045 23 6 0 2.016449 5.274525 10.390345 24 6 0 2.266073 5.346417 9.012744 25 6 0 1.325722 5.921536 8.172208 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187494 9.285900 1.973625 28 6 0 1.301714 9.710969 0.658687 29 6 0 0.337329 10.494434 0.043745 30 6 0 -0.781227 10.861124 0.785600 31 6 0 -0.893295 10.436209 2.099749 32 1 0 3.996167 11.881744 6.090252 33 1 0 0.807140 12.628780 3.520614 34 1 0 0.900369 7.982361 5.329519 35 1 0 -2.211013 8.978549 4.143418 36 1 0 -2.733786 7.069901 8.960447 37 1 0 -1.020524 6.777258 10.485574 38 1 0 0.631002 5.740853 11.980033 39 1 0 3.191134 4.949429 8.608506 40 1 0 1.514303 5.970405 7.105663 41 1 0 1.960587 8.673585 2.420556 42 1 0 0.460209 10.807774 -0.986854 43 1 0 -1.568149 11.472149 0.357354 44 1 0 -0.941387 11.088183 4.835030 45 1 0 -0.252761 10.114978 6.145853 46 1 0 -0.488802 6.497080 3.635189 47 1 0 -2.263935 6.518200 3.637243 48 1 0 -1.370866 7.426654 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926373 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795452 0.000000 5 N 5.446425 3.885970 5.610344 2.851496 0.000000 6 N 5.936391 5.187844 6.199030 3.087215 1.350480 7 N 7.632556 5.329531 5.677009 4.513097 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383732 9 N 9.349359 12.699857 13.144103 9.012921 10.177779 10 C 7.217040 5.847241 6.185863 4.073117 2.083091 11 C 6.596613 4.021794 5.278195 3.824281 1.345771 12 C 4.088689 3.015637 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848407 15 C 3.715609 3.808964 5.597711 2.963036 5.059024 16 C 1.737351 4.233432 7.162258 2.933082 4.267827 17 C 1.714705 6.345601 9.526643 4.978048 5.926462 18 C 2.543279 6.358553 8.776420 4.073327 5.346278 19 C 8.189045 11.583239 12.244469 7.978234 9.177936 20 C 3.982950 7.642465 9.473312 4.750202 6.058734 21 C 4.699424 8.734045 10.830304 6.072826 7.052413 22 C 6.073968 9.959517 11.626012 6.959846 7.963177 23 C 6.764815 10.225822 11.206182 6.764761 8.010567 24 C 6.297195 9.316569 9.900828 5.608242 7.150716 25 C 4.981852 7.997117 8.964125 4.470314 6.127132 26 C 5.267684 2.375001 3.626988 2.359587 3.018939 27 C 6.424919 3.624495 2.348469 2.650015 3.666273 28 C 7.595265 4.078340 1.344689 4.035676 4.684271 29 C 7.843591 3.617407 2.352822 4.949385 5.156978 30 C 6.931105 2.343744 3.610120 4.799675 4.716477 31 C 5.610747 1.354533 4.068748 3.687877 3.684015 32 H 8.004071 6.922249 6.827626 4.796023 3.125272 33 H 6.778780 3.415973 5.096015 4.317005 2.136106 34 H 4.101051 4.781560 5.739658 0.977851 3.246692 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256437 10.606465 6.041847 6.850012 37 H 4.423624 8.745549 11.361465 6.575284 7.302150 38 H 6.770361 10.821813 12.674751 7.980893 8.810982 39 H 7.122469 9.755551 9.738057 5.796388 7.478906 40 H 4.926279 7.377189 7.954340 3.623177 5.631093 41 H 6.561191 4.513805 2.589675 2.250741 3.782265 42 H 8.877062 4.504802 2.597535 5.993738 6.126435 43 H 7.373269 2.555470 4.509985 5.769250 5.445813 44 H 4.151672 2.316259 6.157922 3.361807 2.072339 45 H 3.496626 3.845486 6.772846 2.721916 2.044254 46 H 4.208792 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389285 6.573072 3.945369 5.962498 48 H 4.611296 3.468071 4.882077 3.364858 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450126 6.443611 0.000000 9 N 9.191987 11.285797 7.632635 0.000000 10 C 1.321785 1.358185 5.746823 9.971513 0.000000 11 C 2.203600 1.322266 5.675263 11.354409 2.087132 12 C 2.434560 3.603242 3.376420 10.049539 3.473545 13 C 3.298534 4.421953 2.970838 10.012508 4.295786 14 C 4.611646 5.903357 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172309 10.365027 6.792023 16 C 4.715932 6.436308 1.304995 8.894183 5.989418 17 C 6.035498 8.042899 2.306719 7.760582 7.351299 18 C 5.249691 7.376250 1.378657 6.862565 6.556949 19 C 8.258420 10.409531 6.486787 1.163181 9.122565 20 C 5.640062 7.879838 2.462896 5.393198 6.865536 21 C 6.551574 8.803859 3.732641 4.832384 7.731845 22 C 7.276982 9.528782 4.877846 3.510262 8.350380 23 C 7.204016 9.418905 5.089920 2.592233 8.186517 24 C 6.382748 8.558248 4.252102 3.510965 7.368855 25 C 5.549533 7.751146 2.871181 4.833634 6.668360 26 C 4.025741 4.383103 4.427475 11.346583 4.661254 27 C 4.400386 4.501913 5.182645 11.510869 4.789635 28 C 5.486604 5.080459 6.532144 12.823986 5.637984 29 C 6.179180 5.532203 7.208577 13.916882 6.309571 30 C 5.919124 5.431478 6.690827 13.791371 6.212099 31 C 4.911346 4.876139 5.366191 12.572853 5.437266 32 H 2.101011 2.151116 6.367353 9.677911 1.081925 33 H 3.232455 2.149209 6.169132 12.297771 3.147015 34 H 3.259035 5.052408 1.909167 8.164059 4.405579 35 H 5.086672 6.132217 3.322114 10.948006 6.144752 36 H 6.905430 8.931125 3.350740 7.717313 8.204699 37 H 6.918021 9.122062 4.073494 5.635883 8.121053 38 H 8.106615 10.337680 5.835989 3.492965 9.147540 39 H 6.643682 8.709164 4.891972 3.494596 7.511366 40 H 5.140482 7.238521 2.525342 5.647573 6.237514 41 H 4.191268 4.574254 4.924600 10.701389 4.596526 42 H 7.127216 6.259262 8.281617 14.917959 7.135530 43 H 6.715943 6.098104 7.452817 14.705650 6.979598 44 H 3.262333 3.955780 4.086569 10.979605 4.118018 45 H 2.523954 4.187081 2.766764 9.224330 3.751691 46 H 5.647107 6.983154 2.990329 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087271 6.954634 4.179377 11.327152 6.993954 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798782 2.543997 1.566131 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454139 2.969518 2.522641 1.504326 2.481264 17 C 7.214220 4.789518 4.817902 3.915590 4.672660 18 C 6.679913 4.387727 4.270431 3.670836 4.346816 19 C 10.391928 8.972297 8.928730 8.920190 9.263472 20 C 7.398478 5.368949 5.283190 4.933639 5.478400 21 C 8.385245 6.411795 6.528677 6.146394 6.769187 22 C 9.267070 7.491985 7.595340 7.344706 7.885269 23 C 9.273077 7.683512 7.629577 7.543539 7.934339 24 C 8.390473 6.839746 6.598443 6.599148 6.872935 25 C 7.412206 5.641174 5.343157 5.237149 5.562522 26 C 3.318750 2.518393 1.525001 2.537999 2.998040 27 C 3.750024 3.587763 2.534549 3.622800 3.664444 28 C 4.414696 4.729558 3.809677 4.770186 4.655596 29 C 4.715142 5.089838 4.354474 5.125941 5.093827 30 C 4.373482 4.400056 3.851707 4.424454 4.634586 31 C 3.677639 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220392 6.637049 7.642809 33 H 1.081057 2.859019 3.599928 4.874422 5.924534 34 H 4.410037 2.664943 1.923682 2.471601 3.067169 35 H 4.907343 2.736546 2.168929 1.093389 2.154307 36 H 8.131563 5.747474 5.877198 4.951753 5.671777 37 H 8.624440 6.564695 6.820888 6.312934 7.046940 38 H 10.102336 8.352769 8.556912 8.275474 8.863715 39 H 8.643028 7.296961 6.939634 7.074879 7.214817 40 H 6.866472 5.154993 4.627421 4.613631 4.791176 41 H 4.043567 3.828277 2.726058 3.862698 3.817681 42 H 5.547870 6.138120 5.438361 6.176545 6.057201 43 H 5.015765 5.080937 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089400 4.226982 2.788241 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486885 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291532 6.763582 27 C 4.872210 7.236516 6.551006 10.521233 7.366523 28 C 6.127007 8.529815 7.904013 11.855473 8.746310 29 C 6.579276 8.992527 8.553770 12.908694 9.547263 30 C 5.875335 8.224131 7.968029 12.731899 9.097778 31 C 4.534172 6.862468 6.616148 11.492463 7.770220 32 H 6.775218 7.952561 7.069771 8.922587 7.168508 33 H 5.731832 7.624305 7.225370 11.305264 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866513 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408586 40 H 3.784229 4.035145 2.687722 4.592601 2.152538 41 H 4.888304 7.131445 6.270168 9.754734 6.898844 42 H 7.643389 10.059171 9.630045 13.925764 10.617330 43 H 6.521597 8.786904 8.671808 13.628012 9.876388 44 H 3.380710 5.140483 5.009552 9.886032 6.131316 45 H 2.556097 3.926746 3.539924 8.133370 4.485721 46 H 2.767021 4.796519 4.187921 8.574010 5.084247 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036865 9.077974 9.032041 7.923385 6.713092 27 C 8.699043 9.606438 9.360527 8.138308 7.054111 28 C 10.082303 10.989706 10.719051 9.474681 8.415069 29 C 10.847266 11.854346 11.709783 10.519747 9.378712 30 C 10.332480 11.439681 11.458106 10.362622 9.132401 31 C 8.979026 10.110196 10.190366 9.147518 7.885497 32 H 7.943638 8.395269 8.128064 7.365099 6.854918 33 H 9.105236 10.071980 10.136108 9.237141 8.178837 34 H 5.104346 5.999793 5.847219 4.730697 3.536779 35 H 6.804392 8.074368 8.403292 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248788 9.041556 8.664541 7.390556 6.407677 42 H 11.924362 12.920351 12.746739 11.536009 10.416950 43 H 11.065016 12.224414 12.325615 11.275709 10.012778 44 H 7.095799 8.254538 8.567901 7.791596 6.555210 45 H 5.426047 6.526879 6.826054 6.107599 4.917589 46 H 6.441027 7.428548 7.307739 6.150729 4.920192 47 H 6.779448 7.936118 8.091526 7.126714 5.814426 48 H 7.832110 8.935127 8.935180 7.822339 6.540123 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629887 5.619045 6.440050 7.202221 7.211414 33 H 3.172093 3.703064 4.116898 4.106675 3.623233 34 H 3.195929 3.611603 4.996583 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302219 8.312808 9.601027 10.033282 9.220303 37 H 8.340930 9.144501 10.515092 11.166600 10.527332 38 H 10.056276 10.630393 12.016013 12.851372 12.390598 39 H 8.145712 8.175647 9.457367 10.594641 10.579492 40 H 5.894203 6.118589 7.456575 8.468931 8.314553 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994403 4.058951 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324187 3.653530 4.732293 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192165 3.926550 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474606 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036653 4.986987 0.000000 35 H 2.835091 7.123748 4.777166 3.475618 0.000000 36 H 7.860573 8.756947 8.545822 5.217596 5.207686 37 H 9.150200 8.398918 9.278541 5.632673 6.818055 38 H 11.044903 9.150104 10.910378 7.023266 8.942721 39 H 9.441993 7.419345 9.515382 5.019765 8.084182 40 H 7.127350 6.491120 7.595170 2.753102 5.630435 41 H 3.369629 5.282286 4.264286 3.172368 4.523660 42 H 3.390745 7.983848 4.873776 6.933488 6.066398 43 H 2.136478 7.999719 4.121408 6.557029 4.578821 44 H 2.812319 5.156041 2.675532 3.644546 2.557505 45 H 4.109067 4.601949 3.786088 2.558157 3.022577 46 H 4.247108 7.425422 6.268200 2.647000 3.063004 47 H 4.426436 8.600798 6.839904 3.875614 2.512435 48 H 3.062674 7.887860 5.748538 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312341 0.000000 38 H 4.712332 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763967 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804975 10.087236 7.326276 5.427392 42 H 11.096039 12.249662 13.922752 11.569316 9.486837 43 H 9.734049 11.176884 13.144227 11.544616 9.236361 44 H 6.031447 7.107671 9.061867 8.306693 6.113742 45 H 4.832176 5.528383 7.345180 6.678920 4.606652 46 H 5.807448 6.876700 8.453536 6.377385 4.041535 47 H 5.372302 6.965114 8.864935 7.545347 5.158013 48 H 6.703053 8.112082 9.924217 8.087378 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994783 4.537603 0.000000 45 H 4.566657 7.201652 6.089243 1.771889 0.000000 46 H 3.494569 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824392 48 H 3.557189 5.128729 4.539437 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844932129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000014 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2797 368. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000038 0.000000631 0.000000232 2 9 0.000000341 0.000001041 0.000000645 3 9 -0.000000348 0.000000413 -0.000000075 4 8 -0.000000122 -0.000000049 0.000000005 5 7 0.000000616 -0.000000117 0.000000465 6 7 0.000000640 -0.000000518 0.000000135 7 7 0.000001027 -0.000000399 0.000000498 8 7 -0.000000154 0.000000055 -0.000000121 9 7 -0.000000375 -0.000002022 -0.000001048 10 6 0.000000862 -0.000000700 0.000000329 11 6 0.000000841 -0.000000202 0.000000450 12 6 0.000000434 0.000000208 0.000000403 13 6 0.000000002 0.000000275 0.000000141 14 6 -0.000000147 0.000000651 0.000000139 15 6 -0.000000576 0.000000777 -0.000000089 16 6 -0.000000169 0.000000426 0.000000097 17 6 -0.000000071 0.000000185 0.000000087 18 6 -0.000000154 -0.000000085 -0.000000187 19 6 -0.000000615 -0.000001531 -0.000001143 20 6 -0.000000203 -0.000000503 -0.000000365 21 6 -0.000000063 -0.000000706 -0.000000212 22 6 -0.000000035 -0.000001114 -0.000000540 23 6 -0.000000215 -0.000001329 -0.000000687 24 6 -0.000000424 -0.000001122 -0.000000574 25 6 -0.000000325 -0.000000727 -0.000000561 26 6 -0.000000027 0.000000547 0.000000183 27 6 -0.000000187 0.000000391 0.000000055 28 6 -0.000000185 0.000000578 0.000000094 29 6 -0.000000071 0.000000921 0.000000333 30 6 0.000000097 0.000001091 0.000000533 31 6 0.000000159 0.000000872 0.000000476 32 1 0.000000915 -0.000001034 0.000000201 33 1 0.000000840 0.000000217 0.000000632 34 1 -0.000000151 -0.000000091 -0.000000199 35 1 -0.000000008 0.000000866 0.000000343 36 1 -0.000000029 0.000000188 0.000000068 37 1 0.000000058 -0.000000530 -0.000000164 38 1 -0.000000057 -0.000001196 -0.000000542 39 1 -0.000000610 -0.000001238 -0.000000923 40 1 -0.000000475 -0.000000571 -0.000000564 41 1 -0.000000282 0.000000110 -0.000000150 42 1 -0.000000087 0.000001080 0.000000369 43 1 0.000000227 0.000001363 0.000000697 44 1 0.000000591 0.000000436 0.000000584 45 1 0.000000478 0.000000011 0.000000302 46 1 -0.000000708 0.000000520 -0.000000262 47 1 -0.000000696 0.000000979 -0.000000076 48 1 -0.000000597 0.000000948 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000585 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 0.000000036 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= 3.64D-11 DEPred=-5.60D-12 R=-6.50D+00 Trust test=-6.50D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.24213987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -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 0.000020 0.000004 NO Predicted change in Energy=-9.167397D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979010 6.698546 2 9 0 -1.994854 10.816561 2.790160 3 9 0 2.389846 9.347505 -0.042773 4 8 0 1.083859 8.428610 4.478996 5 7 0 1.111224 11.213433 5.091373 6 7 0 2.123735 10.940275 5.942256 7 7 0 2.684236 12.647485 4.567203 8 7 0 -0.489078 7.380170 6.492154 9 7 0 3.766022 4.200584 11.973164 10 6 0 3.039607 11.825010 5.587944 11 6 0 1.462993 12.228893 4.281313 12 6 0 -0.109881 10.438928 5.113590 13 6 0 -0.053388 9.196323 4.181821 14 6 0 -1.352375 8.343997 4.379157 15 6 0 -1.368983 7.118758 3.455547 16 6 0 -1.474970 7.895326 5.809773 17 6 0 -2.183590 7.277623 8.053905 18 6 0 -0.863878 7.030634 7.772015 19 6 0 2.981160 4.682672 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110443 6.363665 10.063706 22 6 0 0.820119 5.787949 10.913041 23 6 0 2.016452 5.274529 10.390344 24 6 0 2.266090 5.346452 9.012748 25 6 0 1.325737 5.921569 8.172212 26 6 0 0.070941 9.646302 2.730032 27 6 0 1.187488 9.285897 1.973621 28 6 0 1.301707 9.710963 0.658682 29 6 0 0.337321 10.494428 0.043740 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893299 10.436210 2.099747 32 1 0 3.996163 11.881735 6.090284 33 1 0 0.807180 12.628753 3.520585 34 1 0 0.900366 7.982367 5.329520 35 1 0 -2.211016 8.978556 4.143423 36 1 0 -2.733788 7.069897 8.960446 37 1 0 -1.020549 6.777203 10.485569 38 1 0 0.630980 5.740800 11.980026 39 1 0 3.191162 4.949488 8.608512 40 1 0 1.514330 5.970461 7.105670 41 1 0 1.960580 8.673581 2.420552 42 1 0 0.460200 10.807765 -0.986859 43 1 0 -1.568154 11.472147 0.357351 44 1 0 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6.345605 9.526643 4.978048 5.926465 18 C 2.543279 6.358556 8.776419 4.073327 5.346277 19 C 8.189046 11.583241 12.244468 7.978234 9.177929 20 C 3.982950 7.642467 9.473312 4.750202 6.058732 21 C 4.699424 8.734057 10.830312 6.072836 7.052433 22 C 6.073968 9.959528 11.626020 6.959855 7.963192 23 C 6.764816 10.225825 11.206181 6.764761 8.010562 24 C 6.297197 9.316562 9.900818 5.608233 7.150689 25 C 4.981853 7.997109 8.964115 4.470302 6.127104 26 C 5.267686 2.375001 3.626988 2.359588 3.018943 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595266 4.078340 1.344689 4.035677 4.684277 29 C 7.843592 3.617407 2.352822 4.949386 5.156985 30 C 6.931108 2.343744 3.610120 4.799675 4.716485 31 C 5.610749 1.354533 4.068748 3.687877 3.684022 32 H 8.004062 6.922261 6.827662 4.796023 3.125272 33 H 6.778800 3.415986 5.095973 4.316979 2.136106 34 H 4.101050 4.781558 5.739659 0.977851 3.246684 35 H 2.845503 2.292664 6.231234 3.357268 4.114677 36 H 2.448742 7.256442 10.606464 6.041848 6.850017 37 H 4.423623 8.745571 11.361481 6.575302 7.302188 38 H 6.770360 10.821829 12.674764 7.980907 8.811009 39 H 7.122471 9.755538 9.738039 5.796371 7.478864 40 H 4.926282 7.377173 7.954320 3.623150 5.631043 41 H 6.561191 4.513804 2.589675 2.250743 3.782266 42 H 8.877063 4.504802 2.597535 5.993739 6.126443 43 H 7.373272 2.555470 4.509985 5.769251 5.445821 44 H 4.151688 2.316256 6.157917 3.361806 2.072341 45 H 3.496629 3.845480 6.772848 2.721918 2.044253 46 H 4.208788 4.651894 5.471652 2.629845 5.188884 47 H 3.463750 4.389284 6.573069 3.945371 5.962497 48 H 4.611291 3.468069 4.882076 3.364861 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450115 6.443599 0.000000 9 N 9.191974 11.285772 7.632635 0.000000 10 C 1.321785 1.358185 5.746809 9.971489 0.000000 11 C 2.203600 1.322266 5.675255 11.354394 2.087132 12 C 2.434560 3.603242 3.376423 10.049543 3.473545 13 C 3.298540 4.421948 2.970838 10.012509 4.295788 14 C 4.611646 5.903355 2.477701 10.051607 5.733073 15 C 5.743413 6.944868 3.172310 10.365029 6.792024 16 C 4.715925 6.436303 1.304995 8.894184 5.989410 17 C 6.035489 8.042900 2.306719 7.760583 7.351291 18 C 5.249681 7.376243 1.378657 6.862565 6.556936 19 C 8.258407 10.409508 6.486788 1.163181 9.122541 20 C 5.640051 7.879826 2.462897 5.393198 6.865519 21 C 6.551584 8.803873 3.732644 4.832384 7.731853 22 C 7.276989 9.528790 4.877848 3.510261 8.350383 23 C 7.204004 9.418885 5.089921 2.592233 8.186495 24 C 6.382714 8.558201 4.252100 3.510965 7.368808 25 C 5.549496 7.751101 2.871179 4.833633 6.668314 26 C 4.025756 4.383105 4.427475 11.346583 4.661266 27 C 4.400408 4.501910 5.182644 11.510869 4.789652 28 C 5.486629 5.080461 6.532143 12.823986 5.638006 29 C 6.179203 5.532213 7.208577 13.916882 6.309596 30 C 5.919142 5.431493 6.690827 13.791372 6.212120 31 C 4.911360 4.876150 5.366192 12.572854 5.437282 32 H 2.101011 2.151116 6.367337 9.677878 1.081925 33 H 3.232455 2.149209 6.169127 12.297758 3.147015 34 H 3.259033 5.052390 1.909166 8.164060 4.405569 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905420 8.931129 3.350740 7.717315 8.204692 37 H 6.918048 9.122100 4.073499 5.635882 8.121082 38 H 8.106634 10.337703 5.835992 3.492965 9.147558 39 H 6.643632 8.709094 4.891969 3.494597 7.511298 40 H 5.140424 7.238450 2.525337 5.647573 6.237444 41 H 4.191291 4.574243 4.924600 10.701389 4.596539 42 H 7.127240 6.259274 8.281617 14.917959 7.135556 43 H 6.715959 6.098123 7.452818 14.705651 6.979619 44 H 3.262330 3.955784 4.086577 10.979613 4.118018 45 H 2.523948 4.187082 2.766767 9.224339 3.751688 46 H 5.647113 6.983144 2.990331 9.638429 6.682048 47 H 6.642248 7.932045 3.470389 10.546057 7.752097 48 H 6.087280 6.954632 4.179379 11.327154 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392019 1.554173 0.000000 14 C 4.798779 2.543997 1.566131 0.000000 15 C 5.900462 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214229 4.789527 4.817905 3.915590 4.672656 18 C 6.679913 4.387734 4.270434 3.670837 4.346815 19 C 10.391914 8.972301 8.928731 8.920191 9.263474 20 C 7.398473 5.368956 5.283192 4.933640 5.478400 21 C 8.385265 6.411819 6.528689 6.146398 6.769184 22 C 9.267085 7.492005 7.595351 7.344709 7.885267 23 C 9.273066 7.683518 7.629579 7.543540 7.934341 24 C 8.390438 6.839736 6.598435 6.599146 6.872940 25 C 7.412171 5.641162 5.343148 5.237147 5.562527 26 C 3.318743 2.518393 1.525001 2.537999 2.998038 27 C 3.750009 3.587764 2.534549 3.622799 3.664442 28 C 4.414684 4.729558 3.809677 4.770186 4.655594 29 C 4.715138 5.089838 4.354474 5.125940 5.093824 30 C 4.373486 4.400055 3.851707 4.424454 4.634584 31 C 3.677642 3.114001 2.564722 3.127909 3.615239 32 H 3.132068 4.460406 5.220396 6.637048 7.642813 33 H 1.081057 2.859020 3.599915 4.874418 5.924522 34 H 4.410019 2.664942 1.923682 2.471600 3.067172 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131575 5.747483 5.877201 4.951752 5.671772 37 H 8.624483 6.564732 6.820909 6.312941 7.046934 38 H 10.102365 8.352798 8.556928 8.275479 8.863711 39 H 8.642972 7.296939 6.939619 7.074876 7.214825 40 H 6.866412 5.154964 4.627400 4.613626 4.791188 41 H 4.043546 3.828278 2.726059 3.862697 3.817680 42 H 5.547867 6.138120 5.438361 6.176545 6.057199 43 H 5.015775 5.080936 4.701112 5.099687 5.347007 44 H 2.718236 1.091119 2.189607 2.812000 4.224004 45 H 3.299837 1.091289 2.177408 2.732535 4.178643 46 H 6.089387 4.226983 2.788241 2.170327 1.092454 47 H 6.849584 4.710798 3.515027 2.171380 1.092991 48 H 5.882589 4.241325 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028623 2.502870 3.717748 1.403200 22 C 5.979282 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944539 3.764650 2.452510 2.425280 25 C 4.161826 3.764075 2.486885 3.718496 1.402609 26 C 3.865303 6.247974 5.756493 10.291533 6.763584 27 C 4.872210 7.236517 6.551007 10.521233 7.366524 28 C 6.127006 8.529815 7.904014 11.855473 8.746311 29 C 6.579275 8.992528 8.553771 12.908695 9.547264 30 C 5.875335 8.224133 7.968031 12.731900 9.097780 31 C 4.534173 6.862472 6.616150 11.492465 7.770222 32 H 6.775208 7.952547 7.069753 8.922555 7.168486 33 H 5.731834 7.624322 7.225374 11.305254 8.091919 34 H 2.424962 4.174892 3.159769 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829055 2.741547 2.729862 4.583108 2.163347 38 H 6.866515 5.069325 4.648185 2.675323 3.408084 39 H 6.187382 5.883517 4.634031 2.675948 3.408586 40 H 3.784226 4.035150 2.687723 4.592600 2.152538 41 H 4.888303 7.131445 6.270168 9.754734 6.898845 42 H 7.643389 10.059172 9.630046 13.925764 10.617331 43 H 6.521598 8.786907 8.671811 13.628013 9.876390 44 H 3.380719 5.140500 5.009565 9.886041 6.131328 45 H 2.556096 3.926754 3.539932 8.133379 4.485731 46 H 2.767020 4.796515 4.187920 8.574012 5.084247 47 H 2.690501 4.482188 4.395344 9.435559 5.581935 48 H 3.436352 5.706914 5.403328 10.241740 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428346 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036876 9.077984 9.032043 7.923377 6.713083 27 C 8.699053 9.606447 9.360527 8.138299 7.054101 28 C 10.082313 10.989715 10.719051 9.474672 8.415059 29 C 10.847277 11.854355 11.709784 10.519739 9.378703 30 C 10.332492 11.439691 11.458108 10.362614 9.132392 31 C 8.979038 10.110207 10.190368 9.147511 7.885489 32 H 7.943639 8.395265 8.128035 7.365045 6.854866 33 H 9.105261 10.071999 10.136101 9.237109 8.178805 34 H 5.104355 5.999801 5.847219 4.730689 3.536768 35 H 6.804396 8.074372 8.403293 7.546323 6.171299 36 H 2.932215 4.252796 5.275674 5.288836 4.291820 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410841 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148280 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248797 9.041564 8.664540 7.390546 6.407667 42 H 11.924372 12.920360 12.746740 11.536001 10.416941 43 H 11.065028 12.224424 12.325617 11.275703 10.012771 44 H 7.095828 8.254563 8.567911 7.791591 6.555203 45 H 5.426074 6.526903 6.826063 6.107593 4.917579 46 H 6.441023 7.428544 7.307741 6.150736 4.920200 47 H 6.779438 7.936110 8.091526 7.126723 5.814436 48 H 7.832108 8.935126 8.935182 7.822344 6.540128 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629904 5.619070 6.440082 7.202253 7.211440 33 H 3.172071 3.703028 4.116861 4.106649 3.623222 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106498 36 H 7.302221 8.312808 9.601028 10.033283 9.220305 37 H 8.340950 9.144519 10.515110 11.166619 10.527352 38 H 10.056291 10.630407 12.016027 12.851387 12.390613 39 H 8.145696 8.175630 9.457351 10.594625 10.579477 40 H 5.894183 6.118567 7.456555 8.468913 8.314535 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324185 3.653527 4.732289 5.436889 5.220203 47 H 4.007456 4.726535 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926548 4.232578 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474625 0.000000 33 H 3.117316 4.163052 0.000000 34 H 4.435089 5.036645 4.986966 0.000000 35 H 2.835092 7.123748 4.777172 3.475617 0.000000 36 H 7.860576 8.756933 8.545843 5.217596 5.207685 37 H 9.150221 8.398940 9.278590 5.632688 6.818064 38 H 11.044918 9.150115 10.910411 7.023277 8.942726 39 H 9.441979 7.419269 9.515329 5.019750 8.084178 40 H 7.127332 6.491046 7.595114 2.753076 5.630430 41 H 3.369629 5.282309 4.264246 3.172369 4.523660 42 H 3.390745 7.983884 4.873751 6.933489 6.066399 43 H 2.136478 7.999745 4.121408 6.557029 4.578822 44 H 2.812315 5.156040 2.675544 3.644547 2.557509 45 H 4.109064 4.601944 3.786094 2.558159 3.022570 46 H 4.247106 7.425425 6.268180 2.647004 3.063004 47 H 4.426435 8.600799 6.839896 3.875615 2.512435 48 H 3.062672 7.887870 5.748523 3.742694 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312328 0.000000 38 H 4.712327 2.456640 0.000000 39 H 6.302780 4.960080 4.306718 0.000000 40 H 4.763976 4.301182 4.959072 2.472385 0.000000 41 H 8.208478 8.804992 10.087249 7.326258 5.427369 42 H 11.096040 12.249680 13.922766 11.569300 9.486819 43 H 9.734052 11.176904 13.144242 11.544602 9.236345 44 H 6.031465 7.107715 9.061901 8.306676 6.113719 45 H 4.832184 5.528424 7.345213 6.678903 4.606625 46 H 5.807443 6.876693 8.453531 6.377395 4.041550 47 H 5.372294 6.965098 8.864923 7.545362 5.158033 48 H 6.703049 8.112079 9.924214 8.087385 5.702742 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481227 5.994778 4.537598 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494566 6.391082 6.054789 4.766833 4.410028 47 H 4.896180 6.870491 5.981921 4.905976 4.824389 48 H 3.557189 5.128726 4.539434 4.414294 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845517730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000020 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3594 1032. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2459 1406. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000047 0.000000618 0.000000282 2 9 0.000000268 0.000001066 0.000000626 3 9 -0.000000379 0.000000429 -0.000000066 4 8 -0.000000123 0.000000005 -0.000000215 5 7 0.000000603 -0.000000181 0.000000254 6 7 0.000000747 -0.000000544 0.000000372 7 7 0.000000882 -0.000000515 0.000000424 8 7 -0.000000197 0.000000011 -0.000000130 9 7 -0.000000470 -0.000001971 -0.000001136 10 6 0.000000837 -0.000000721 0.000000223 11 6 0.000000876 0.000000070 0.000000630 12 6 0.000000475 0.000000102 0.000000337 13 6 0.000000092 0.000000384 0.000000183 14 6 -0.000000167 0.000000572 0.000000158 15 6 -0.000000554 0.000000780 -0.000000035 16 6 -0.000000098 0.000000375 0.000000057 17 6 -0.000000046 0.000000218 -0.000000009 18 6 -0.000000157 -0.000000099 -0.000000039 19 6 -0.000000211 -0.000001766 -0.000000788 20 6 -0.000000196 -0.000000489 -0.000000308 21 6 -0.000000095 -0.000000646 -0.000000418 22 6 -0.000000181 -0.000001025 -0.000000522 23 6 -0.000000379 -0.000001249 -0.000000720 24 6 -0.000000475 -0.000001083 -0.000000877 25 6 -0.000000411 -0.000000723 -0.000000549 26 6 0.000000034 0.000000521 0.000000263 27 6 -0.000000131 0.000000365 0.000000015 28 6 -0.000000212 0.000000579 0.000000110 29 6 -0.000000043 0.000000935 0.000000348 30 6 0.000000138 0.000001077 0.000000492 31 6 0.000000111 0.000000919 0.000000420 32 1 0.000000913 -0.000001052 0.000000182 33 1 0.000000839 0.000000208 0.000000667 34 1 -0.000000156 -0.000000162 -0.000000087 35 1 -0.000000032 0.000000890 0.000000338 36 1 0.000000024 0.000000177 0.000000068 37 1 0.000000090 -0.000000498 -0.000000161 38 1 -0.000000022 -0.000001187 -0.000000481 39 1 -0.000000569 -0.000001293 -0.000000903 40 1 -0.000000493 -0.000000590 -0.000000563 41 1 -0.000000272 0.000000102 -0.000000131 42 1 -0.000000084 0.000001066 0.000000393 43 1 0.000000219 0.000001357 0.000000712 44 1 0.000000583 0.000000439 0.000000554 45 1 0.000000477 0.000000059 0.000000375 46 1 -0.000000704 0.000000528 -0.000000262 47 1 -0.000000707 0.000000971 -0.000000073 48 1 -0.000000596 0.000000972 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001971 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000034 Search for a local minimum. Step number 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= -5.05D-11 DEPred=-9.17D-12 R= 5.51D+00 Trust test= 5.51D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.21098950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726739D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 -0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 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2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 -0.00000 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0.00000 -0.00000 -0.00000 -0.01117 D49 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D50 2.07121 0.00000 0.00000 -0.00000 -0.00000 2.07121 D51 -1.05718 0.00000 0.00000 -0.00000 -0.00000 -1.05718 D52 -2.10988 -0.00000 0.00000 -0.00000 -0.00000 -2.10988 D53 1.04491 -0.00000 0.00000 -0.00000 -0.00000 1.04491 D54 1.00813 -0.00000 0.00000 -0.00000 -0.00000 1.00813 D55 3.10308 -0.00000 0.00000 -0.00000 -0.00000 3.10308 D56 -1.09005 -0.00000 0.00000 -0.00000 -0.00000 -1.09005 D57 -1.13159 0.00000 0.00000 0.00000 0.00000 -1.13159 D58 0.96336 0.00000 0.00000 0.00000 0.00000 0.96336 D59 3.05342 0.00000 0.00000 0.00000 0.00000 3.05342 D60 3.08706 -0.00000 0.00000 -0.00000 -0.00000 3.08706 D61 -1.10117 -0.00000 0.00000 -0.00000 -0.00000 -1.10117 D62 0.98889 -0.00000 0.00000 -0.00000 -0.00000 0.98889 D63 2.36257 -0.00000 0.00000 -0.00001 -0.00001 2.36256 D64 -0.80744 -0.00000 0.00000 -0.00000 -0.00000 -0.80744 D65 -1.76949 -0.00000 0.00000 -0.00001 -0.00001 -1.76949 D66 1.34369 0.00000 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0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000020 0.000004 NO Predicted change in Energy=-9.018363D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979009 6.698544 2 9 0 -1.994852 10.816557 2.790161 3 9 0 2.389855 9.347515 -0.042767 4 8 0 1.083862 8.428605 4.478996 5 7 0 1.111219 11.213434 5.091373 6 7 0 2.123744 10.940271 5.942238 7 7 0 2.684212 12.647508 4.567203 8 7 0 -0.489079 7.380163 6.492151 9 7 0 3.766017 4.200579 11.973166 10 6 0 3.039604 11.825019 5.587925 11 6 0 1.462967 12.228912 4.281325 12 6 0 -0.109881 10.438921 5.113594 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474969 7.895320 5.809770 17 6 0 -2.183590 7.277625 8.053904 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981156 4.682667 11.262832 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110431 6.363694 10.063709 22 6 0 0.820130 5.787977 10.913044 23 6 0 2.016449 5.274525 10.390345 24 6 0 2.266073 5.346418 9.012744 25 6 0 1.325722 5.921537 8.172208 26 6 0 0.070945 9.646302 2.730034 27 6 0 1.187494 9.285900 1.973625 28 6 0 1.301714 9.710969 0.658687 29 6 0 0.337329 10.494434 0.043745 30 6 0 -0.781227 10.861124 0.785600 31 6 0 -0.893295 10.436209 2.099749 32 1 0 3.996167 11.881743 6.090252 33 1 0 0.807140 12.628779 3.520614 34 1 0 0.900369 7.982361 5.329519 35 1 0 -2.211013 8.978549 4.143419 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020524 6.777257 10.485574 38 1 0 0.631002 5.740852 11.980033 39 1 0 3.191134 4.949430 8.608506 40 1 0 1.514303 5.970406 7.105663 41 1 0 1.960587 8.673585 2.420556 42 1 0 0.460210 10.807774 -0.986853 43 1 0 -1.568149 11.472149 0.357354 44 1 0 -0.941387 11.088183 4.835030 45 1 0 -0.252761 10.114978 6.145853 46 1 0 -0.488802 6.497080 3.635188 47 1 0 -2.263935 6.518200 3.637243 48 1 0 -1.370867 7.426655 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926373 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795452 0.000000 5 N 5.446426 3.885971 5.610344 2.851496 0.000000 6 N 5.936392 5.187845 6.199030 3.087215 1.350480 7 N 7.632557 5.329531 5.677009 4.513097 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383732 9 N 9.349359 12.699857 13.144102 9.012921 10.177778 10 C 7.217041 5.847242 6.185862 4.073117 2.083091 11 C 6.596613 4.021795 5.278195 3.824281 1.345771 12 C 4.088689 3.015637 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882565 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848407 15 C 3.715609 3.808964 5.597711 2.963036 5.059024 16 C 1.737351 4.233432 7.162258 2.933082 4.267827 17 C 1.714705 6.345601 9.526643 4.978048 5.926462 18 C 2.543279 6.358553 8.776420 4.073327 5.346278 19 C 8.189045 11.583239 12.244469 7.978234 9.177935 20 C 3.982950 7.642465 9.473312 4.750201 6.058733 21 C 4.699424 8.734045 10.830304 6.072826 7.052413 22 C 6.073968 9.959517 11.626012 6.959846 7.963177 23 C 6.764815 10.225822 11.206181 6.764760 8.010567 24 C 6.297195 9.316569 9.900827 5.608242 7.150715 25 C 4.981852 7.997116 8.964124 4.470314 6.127131 26 C 5.267684 2.375001 3.626988 2.359587 3.018939 27 C 6.424919 3.624495 2.348469 2.650014 3.666273 28 C 7.595266 4.078340 1.344689 4.035676 4.684271 29 C 7.843591 3.617407 2.352822 4.949385 5.156978 30 C 6.931106 2.343744 3.610120 4.799675 4.716477 31 C 5.610747 1.354533 4.068748 3.687877 3.684015 32 H 8.004071 6.922250 6.827626 4.796023 3.125272 33 H 6.778781 3.415973 5.096015 4.317005 2.136106 34 H 4.101052 4.781560 5.739658 0.977851 3.246692 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606465 6.041847 6.850012 37 H 4.423624 8.745550 11.361465 6.575285 7.302150 38 H 6.770361 10.821813 12.674751 7.980893 8.810982 39 H 7.122469 9.755551 9.738056 5.796388 7.478905 40 H 4.926279 7.377189 7.954339 3.623176 5.631091 41 H 6.561192 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993738 6.126435 43 H 7.373270 2.555470 4.509985 5.769250 5.445813 44 H 4.151673 2.316259 6.157921 3.361807 2.072339 45 H 3.496626 3.845487 6.772846 2.721916 2.044254 46 H 4.208792 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389285 6.573072 3.945369 5.962498 48 H 4.611296 3.468071 4.882077 3.364858 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450126 6.443611 0.000000 9 N 9.191986 11.285796 7.632634 0.000000 10 C 1.321785 1.358185 5.746823 9.971512 0.000000 11 C 2.203600 1.322266 5.675262 11.354408 2.087132 12 C 2.434560 3.603242 3.376420 10.049538 3.473545 13 C 3.298534 4.421953 2.970837 10.012507 4.295786 14 C 4.611647 5.903357 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172309 10.365027 6.792023 16 C 4.715932 6.436308 1.304995 8.894183 5.989418 17 C 6.035498 8.042899 2.306719 7.760582 7.351299 18 C 5.249691 7.376250 1.378657 6.862565 6.556948 19 C 8.258419 10.409530 6.486787 1.163181 9.122564 20 C 5.640062 7.879838 2.462896 5.393198 6.865535 21 C 6.551574 8.803859 3.732641 4.832384 7.731845 22 C 7.276982 9.528781 4.877846 3.510261 8.350379 23 C 7.204016 9.418904 5.089920 2.592233 8.186516 24 C 6.382747 8.558247 4.252102 3.510965 7.368854 25 C 5.549532 7.751145 2.871181 4.833634 6.668359 26 C 4.025741 4.383103 4.427475 11.346582 4.661253 27 C 4.400386 4.501913 5.182645 11.510868 4.789635 28 C 5.486604 5.080459 6.532144 12.823986 5.637984 29 C 6.179181 5.532203 7.208577 13.916882 6.309571 30 C 5.919124 5.431478 6.690827 13.791371 6.212099 31 C 4.911346 4.876139 5.366191 12.572853 5.437266 32 H 2.101011 2.151116 6.367353 9.677909 1.081925 33 H 3.232455 2.149209 6.169132 12.297770 3.147015 34 H 3.259035 5.052408 1.909167 8.164059 4.405579 35 H 5.086672 6.132217 3.322114 10.948006 6.144752 36 H 6.905430 8.931125 3.350740 7.717313 8.204699 37 H 6.918021 9.122063 4.073494 5.635883 8.121053 38 H 8.106615 10.337679 5.835989 3.492965 9.147540 39 H 6.643680 8.709162 4.891971 3.494596 7.511364 40 H 5.140480 7.238519 2.525342 5.647573 6.237513 41 H 4.191268 4.574254 4.924600 10.701388 4.596525 42 H 7.127216 6.259262 8.281617 14.917958 7.135530 43 H 6.715943 6.098104 7.452817 14.705650 6.979598 44 H 3.262333 3.955780 4.086569 10.979605 4.118018 45 H 2.523954 4.187081 2.766764 9.224330 3.751692 46 H 5.647107 6.983154 2.990330 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087271 6.954634 4.179378 11.327152 6.993954 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798782 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454139 2.969518 2.522641 1.504326 2.481264 17 C 7.214220 4.789518 4.817902 3.915590 4.672660 18 C 6.679913 4.387727 4.270431 3.670836 4.346816 19 C 10.391927 8.972296 8.928729 8.920190 9.263472 20 C 7.398478 5.368949 5.283190 4.933639 5.478400 21 C 8.385245 6.411795 6.528677 6.146394 6.769188 22 C 9.267070 7.491984 7.595340 7.344706 7.885270 23 C 9.273077 7.683512 7.629577 7.543539 7.934340 24 C 8.390472 6.839746 6.598442 6.599148 6.872935 25 C 7.412205 5.641173 5.343157 5.237149 5.562522 26 C 3.318750 2.518393 1.525001 2.537999 2.998040 27 C 3.750024 3.587763 2.534549 3.622800 3.664444 28 C 4.414696 4.729557 3.809677 4.770186 4.655596 29 C 4.715142 5.089838 4.354474 5.125941 5.093827 30 C 4.373482 4.400056 3.851707 4.424454 4.634586 31 C 3.677639 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220392 6.637049 7.642809 33 H 1.081057 2.859019 3.599928 4.874422 5.924534 34 H 4.410037 2.664943 1.923682 2.471601 3.067170 35 H 4.907343 2.736546 2.168929 1.093389 2.154307 36 H 8.131563 5.747474 5.877199 4.951753 5.671777 37 H 8.624440 6.564695 6.820888 6.312934 7.046940 38 H 10.102336 8.352769 8.556912 8.275474 8.863715 39 H 8.643027 7.296960 6.939633 7.074879 7.214818 40 H 6.866470 5.154992 4.627420 4.613630 4.791177 41 H 4.043567 3.828277 2.726058 3.862698 3.817681 42 H 5.547870 6.138120 5.438361 6.176545 6.057201 43 H 5.015765 5.080937 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732538 4.178644 46 H 6.089400 4.226982 2.788241 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486885 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291532 6.763582 27 C 4.872210 7.236516 6.551006 10.521233 7.366523 28 C 6.127007 8.529815 7.904013 11.855473 8.746310 29 C 6.579276 8.992527 8.553770 12.908694 9.547263 30 C 5.875335 8.224131 7.968029 12.731899 9.097778 31 C 4.534172 6.862469 6.616148 11.492463 7.770220 32 H 6.775218 7.952561 7.069771 8.922585 7.168507 33 H 5.731832 7.624306 7.225370 11.305263 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866513 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408585 40 H 3.784228 4.035145 2.687722 4.592601 2.152538 41 H 4.888304 7.131445 6.270168 9.754734 6.898844 42 H 7.643389 10.059171 9.630045 13.925764 10.617330 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380710 5.140484 5.009552 9.886031 6.131316 45 H 2.556097 3.926746 3.539924 8.133369 4.485721 46 H 2.767021 4.796520 4.187921 8.574010 5.084248 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036865 9.077974 9.032041 7.923385 6.713091 27 C 8.699043 9.606438 9.360527 8.138307 7.054111 28 C 10.082303 10.989706 10.719050 9.474680 8.415068 29 C 10.847266 11.854346 11.709783 10.519747 9.378711 30 C 10.332480 11.439681 11.458106 10.362621 9.132400 31 C 8.979026 10.110196 10.190366 9.147518 7.885497 32 H 7.943638 8.395268 8.128063 7.365098 6.854917 33 H 9.105236 10.071980 10.136107 9.237140 8.178836 34 H 5.104346 5.999793 5.847218 4.730696 3.536778 35 H 6.804392 8.074368 8.403292 7.546324 6.171302 36 H 2.932219 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248787 9.041556 8.664540 7.390555 6.407677 42 H 11.924362 12.920351 12.746739 11.536009 10.416949 43 H 11.065016 12.224414 12.325615 11.275709 10.012778 44 H 7.095800 8.254538 8.567901 7.791595 6.555209 45 H 5.426047 6.526879 6.826053 6.107598 4.917588 46 H 6.441027 7.428548 7.307740 6.150729 4.920193 47 H 6.779448 7.936118 8.091526 7.126715 5.814426 48 H 7.832110 8.935127 8.935180 7.822339 6.540124 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629887 5.619045 6.440049 7.202220 7.211414 33 H 3.172093 3.703064 4.116898 4.106675 3.623233 34 H 3.195929 3.611603 4.996583 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302219 8.312808 9.601027 10.033282 9.220303 37 H 8.340930 9.144501 10.515092 11.166600 10.527332 38 H 10.056276 10.630393 12.016013 12.851372 12.390598 39 H 8.145711 8.175646 9.457367 10.594641 10.579491 40 H 5.894202 6.118588 7.456575 8.468931 8.314552 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744966 3.995997 4.936604 4.994403 4.058951 45 H 3.462984 4.491012 5.717395 6.142306 5.437676 46 H 3.324187 3.653530 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192165 3.926550 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474606 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036653 4.986987 0.000000 35 H 2.835091 7.123748 4.777166 3.475618 0.000000 36 H 7.860573 8.756947 8.545822 5.217596 5.207686 37 H 9.150201 8.398918 9.278542 5.632673 6.818056 38 H 11.044903 9.150104 10.910377 7.023265 8.942721 39 H 9.441993 7.419343 9.515381 5.019764 8.084182 40 H 7.127349 6.491119 7.595169 2.753101 5.630435 41 H 3.369629 5.282285 4.264286 3.172368 4.523660 42 H 3.390745 7.983848 4.873776 6.933488 6.066398 43 H 2.136478 7.999719 4.121408 6.557029 4.578821 44 H 2.812319 5.156041 2.675532 3.644546 2.557505 45 H 4.109067 4.601950 3.786088 2.558157 3.022577 46 H 4.247108 7.425422 6.268200 2.647000 3.063004 47 H 4.426436 8.600798 6.839904 3.875614 2.512435 48 H 3.062674 7.887860 5.748538 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312341 0.000000 38 H 4.712332 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763967 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804975 10.087235 7.326275 5.427391 42 H 11.096039 12.249662 13.922752 11.569315 9.486836 43 H 9.734049 11.176884 13.144227 11.544615 9.236361 44 H 6.031447 7.107671 9.061867 8.306692 6.113741 45 H 4.832176 5.528383 7.345180 6.678919 4.606651 46 H 5.807448 6.876700 8.453536 6.377385 4.041536 47 H 5.372302 6.965114 8.864935 7.545348 5.158013 48 H 6.703053 8.112082 9.924217 8.087378 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994783 4.537603 0.000000 45 H 4.566657 7.201652 6.089243 1.771889 0.000000 46 H 3.494569 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824392 48 H 3.557189 5.128729 4.539436 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845090241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000020 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2377 2268. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1442. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1718 1451. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000014 0.000000656 0.000000199 2 9 0.000000364 0.000001034 0.000000633 3 9 -0.000000323 0.000000405 -0.000000094 4 8 -0.000000150 -0.000000049 0.000000047 5 7 0.000000772 -0.000000122 0.000000581 6 7 0.000000491 -0.000000467 -0.000000031 7 7 0.000001143 -0.000000291 0.000000473 8 7 -0.000000246 0.000000080 -0.000000098 9 7 -0.000000434 -0.000001984 -0.000001102 10 6 0.000000864 -0.000000790 0.000000429 11 6 0.000000626 -0.000000351 0.000000434 12 6 0.000000481 0.000000292 0.000000422 13 6 -0.000000015 0.000000278 0.000000104 14 6 -0.000000164 0.000000662 0.000000137 15 6 -0.000000576 0.000000777 -0.000000098 16 6 -0.000000052 0.000000390 0.000000149 17 6 -0.000000054 0.000000170 0.000000127 18 6 -0.000000064 -0.000000077 -0.000000302 19 6 -0.000000340 -0.000001701 -0.000000892 20 6 -0.000000207 -0.000000511 -0.000000358 21 6 -0.000000071 -0.000000695 -0.000000261 22 6 -0.000000190 -0.000001048 -0.000000481 23 6 -0.000000318 -0.000001264 -0.000000795 24 6 -0.000000406 -0.000001103 -0.000000743 25 6 -0.000000382 -0.000000696 -0.000000568 26 6 -0.000000023 0.000000550 0.000000150 27 6 -0.000000250 0.000000408 0.000000109 28 6 -0.000000166 0.000000559 0.000000124 29 6 -0.000000078 0.000000933 0.000000303 30 6 0.000000059 0.000001102 0.000000566 31 6 0.000000203 0.000000826 0.000000526 32 1 0.000000951 -0.000001018 0.000000211 33 1 0.000000853 0.000000235 0.000000621 34 1 -0.000000139 -0.000000080 -0.000000229 35 1 -0.000000004 0.000000854 0.000000345 36 1 -0.000000050 0.000000185 0.000000086 37 1 0.000000066 -0.000000540 -0.000000156 38 1 -0.000000041 -0.000001210 -0.000000509 39 1 -0.000000578 -0.000001254 -0.000000910 40 1 -0.000000468 -0.000000576 -0.000000538 41 1 -0.000000283 0.000000115 -0.000000164 42 1 -0.000000085 0.000001084 0.000000352 43 1 0.000000225 0.000001368 0.000000687 44 1 0.000000604 0.000000414 0.000000597 45 1 0.000000478 0.000000014 0.000000266 46 1 -0.000000715 0.000000520 -0.000000264 47 1 -0.000000694 0.000000977 -0.000000078 48 1 -0.000000598 0.000000941 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001984 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000043 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 2.64D-11 DEPred=-9.02D-12 R=-2.92D+00 Trust test=-2.92D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.99578079D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 -0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92483 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09349 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 -0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00000 -0.00000 3.11677 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11409 -0.00000 0.00000 0.00000 0.00000 -3.11409 D13 0.03886 -0.00000 0.00000 0.00000 0.00000 0.03886 D14 -1.55658 -0.00000 0.00000 -0.00002 -0.00002 -1.55659 D15 2.58039 -0.00000 0.00000 -0.00002 -0.00002 2.58037 D16 0.54179 -0.00000 0.00000 -0.00002 -0.00002 0.54177 D17 1.55218 -0.00000 0.00000 -0.00002 -0.00002 1.55216 D18 -0.59404 -0.00000 0.00000 -0.00002 -0.00002 -0.59407 D19 -2.63265 -0.00000 0.00000 -0.00002 -0.00002 -2.63267 D20 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 -0.00000 0.00000 -0.00000 -0.00000 3.13177 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D27 -3.12397 0.00000 0.00000 0.00001 0.00001 -3.12397 D28 0.01389 -0.00000 0.00000 -0.00000 -0.00000 0.01389 D29 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92767 -0.00000 0.00000 -0.00001 -0.00001 0.92765 D31 3.04236 -0.00000 0.00000 -0.00001 -0.00001 3.04234 D32 -1.12671 -0.00000 0.00000 -0.00001 -0.00001 -1.12672 D33 3.05632 0.00000 0.00000 -0.00001 -0.00001 3.05631 D34 -1.11217 -0.00000 0.00000 -0.00001 -0.00001 -1.11218 D35 1.00195 -0.00000 0.00000 -0.00001 -0.00001 1.00194 D36 -1.13998 -0.00000 0.00000 -0.00001 -0.00001 -1.13999 D37 0.97471 -0.00000 0.00000 -0.00001 -0.00001 0.97470 D38 3.08883 -0.00000 0.00000 -0.00001 -0.00001 3.08883 D39 -1.05738 -0.00000 0.00000 -0.00000 -0.00000 -1.05738 D40 1.07234 -0.00000 0.00000 -0.00000 -0.00000 1.07234 D41 3.13638 -0.00000 0.00000 -0.00000 -0.00000 3.13638 D42 3.11621 -0.00000 0.00000 -0.00000 -0.00000 3.11621 D43 -1.03726 -0.00000 0.00000 -0.00000 -0.00000 -1.03726 D44 1.02678 -0.00000 0.00000 -0.00000 -0.00000 1.02678 D45 1.00881 0.00000 0.00000 -0.00000 -0.00000 1.00880 D46 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D47 -1.08062 0.00000 0.00000 -0.00000 -0.00000 -1.08063 D48 -0.01117 0.00000 0.00000 0.00000 0.00000 -0.01116 D49 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D50 2.07121 -0.00000 0.00000 0.00000 0.00000 2.07121 D51 -1.05718 -0.00000 0.00000 0.00000 0.00000 -1.05718 D52 -2.10988 0.00000 0.00000 0.00000 0.00000 -2.10988 D53 1.04491 0.00000 0.00000 0.00000 0.00000 1.04491 D54 1.00813 0.00000 0.00000 0.00000 0.00000 1.00813 D55 3.10308 -0.00000 0.00000 0.00000 0.00000 3.10308 D56 -1.09005 -0.00000 0.00000 0.00000 0.00000 -1.09005 D57 -1.13159 0.00000 0.00000 -0.00000 -0.00000 -1.13159 D58 0.96336 -0.00000 0.00000 -0.00000 -0.00000 0.96336 D59 3.05342 -0.00000 0.00000 -0.00000 -0.00000 3.05342 D60 3.08706 0.00000 0.00000 0.00000 0.00000 3.08706 D61 -1.10117 0.00000 0.00000 -0.00000 -0.00000 -1.10117 D62 0.98889 0.00000 0.00000 -0.00000 -0.00000 0.98889 D63 2.36256 0.00000 0.00000 0.00001 0.00001 2.36257 D64 -0.80744 0.00000 0.00000 0.00000 0.00000 -0.80744 D65 -1.76949 0.00000 0.00000 0.00001 0.00001 -1.76949 D66 1.34369 0.00000 0.00000 0.00000 0.00000 1.34369 D67 0.30225 0.00000 0.00000 0.00001 0.00001 0.30226 D68 -2.86775 -0.00000 0.00000 0.00000 0.00000 -2.86775 D69 -0.01287 -0.00000 0.00000 0.00000 0.00000 -0.01287 D70 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D71 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02277 0.00000 0.00000 0.00000 0.00000 -0.02276 D73 2.86924 0.00000 0.00000 0.00003 0.00003 2.86927 D74 -0.27351 0.00000 0.00000 0.00003 0.00003 -0.27348 D75 -0.28817 0.00000 0.00000 0.00003 0.00003 -0.28814 D76 2.85227 0.00000 0.00000 0.00003 0.00003 2.85229 D77 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D78 -0.02986 0.00000 0.00000 0.00000 0.00000 -0.02986 D79 -0.01006 -0.00000 0.00000 0.00000 0.00000 -0.01006 D80 3.11287 0.00000 0.00000 0.00000 0.00000 3.11288 D81 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D82 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D83 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00631 0.00000 0.00000 -0.00000 -0.00000 0.00631 D86 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D87 -3.11687 -0.00000 0.00000 -0.00000 -0.00000 -3.11687 D88 0.01531 -0.00000 0.00000 -0.00000 -0.00000 0.01531 D89 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D90 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D92 -3.13152 -0.00000 0.00000 -0.00000 -0.00000 -3.13152 D93 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D94 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D95 -0.00376 -0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13299 -0.00000 0.00000 0.00000 0.00000 -3.13299 D99 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D100 0.00486 -0.00000 0.00000 0.00000 0.00000 0.00486 D101 -3.12885 -0.00000 0.00000 0.00000 0.00000 -3.12885 D102 0.01315 -0.00000 0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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 0.000023 0.000004 NO Predicted change in Energy=-1.199529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979009 6.698546 2 9 0 -1.994854 10.816561 2.790160 3 9 0 2.389844 9.347504 -0.042774 4 8 0 1.083858 8.428611 4.478996 5 7 0 1.111226 11.213431 5.091374 6 7 0 2.123734 10.940273 5.942260 7 7 0 2.684242 12.647480 4.567205 8 7 0 -0.489078 7.380171 6.492154 9 7 0 3.766024 4.200588 11.973165 10 6 0 3.039609 11.825006 5.587948 11 6 0 1.462998 12.228889 4.281312 12 6 0 -0.109881 10.438929 5.113589 13 6 0 -0.053389 9.196324 4.181820 14 6 0 -1.352375 8.343998 4.379157 15 6 0 -1.368984 7.118759 3.455547 16 6 0 -1.474970 7.895327 5.809773 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863878 7.030634 7.772015 19 6 0 2.981162 4.682674 11.262831 20 6 0 0.123825 6.434243 8.682001 21 6 0 -0.110445 6.363662 10.063705 22 6 0 0.820117 5.787946 10.913040 23 6 0 2.016453 5.274531 10.390344 24 6 0 2.266093 5.346458 9.012748 25 6 0 1.325740 5.921575 8.172213 26 6 0 0.070941 9.646302 2.730031 27 6 0 1.187486 9.285897 1.973621 28 6 0 1.301705 9.710962 0.658681 29 6 0 0.337320 10.494427 0.043739 30 6 0 -0.781233 10.861122 0.785596 31 6 0 -0.893300 10.436210 2.099747 32 1 0 3.996163 11.881730 6.090291 33 1 0 0.807188 12.628749 3.520582 34 1 0 0.900365 7.982368 5.329520 35 1 0 -2.211016 8.978557 4.143423 36 1 0 -2.733789 7.069895 8.960446 37 1 0 -1.020553 6.777195 10.485568 38 1 0 0.630976 5.740794 11.980025 39 1 0 3.191167 4.949498 8.608513 40 1 0 1.514334 5.970469 7.105671 41 1 0 1.960579 8.673581 2.420551 42 1 0 0.460199 10.807764 -0.986860 43 1 0 -1.568155 11.472147 0.357350 44 1 0 -0.941381 11.088196 4.835019 45 1 0 -0.252769 10.114989 6.145848 46 1 0 -0.488811 6.497085 3.635190 47 1 0 -2.263944 6.518208 3.637250 48 1 0 -1.370877 7.426659 2.407122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926378 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795453 0.000000 5 N 5.446431 3.885978 5.610350 2.851488 0.000000 6 N 5.936383 5.187852 6.199062 3.087221 1.350480 7 N 7.632563 5.329549 5.677008 4.513077 2.192174 8 N 2.556075 5.270759 7.407016 2.761550 4.383724 9 N 9.349360 12.699858 13.144102 9.012921 10.177768 10 C 7.217036 5.847256 6.185891 4.073111 2.083091 11 C 6.596626 4.021809 5.278177 3.824257 1.345771 12 C 4.088698 3.015635 5.833346 2.422623 1.446184 13 C 4.036799 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879175 2.439746 3.848406 15 C 3.715603 3.808962 5.597709 2.963038 5.059023 16 C 1.737351 4.233433 7.162257 2.933081 4.267824 17 C 1.714705 6.345606 9.526643 4.978048 5.926466 18 C 2.543279 6.358556 8.776419 4.073327 5.346276 19 C 8.189046 11.583241 12.244469 7.978234 9.177926 20 C 3.982950 7.642467 9.473312 4.750202 6.058729 21 C 4.699424 8.734058 10.830313 6.072837 7.052434 22 C 6.073968 9.959529 11.626021 6.959856 7.963192 23 C 6.764816 10.225825 11.206181 6.764761 8.010559 24 C 6.297197 9.316561 9.900817 5.608231 7.150683 25 C 4.981854 7.997108 8.964113 4.470300 6.127098 26 C 5.267686 2.375001 3.626988 2.359587 3.018944 27 C 6.424919 3.624495 2.348469 2.650016 3.666278 28 C 7.595266 4.078340 1.344689 4.035677 4.684278 29 C 7.843592 3.617407 2.352822 4.949386 5.156987 30 C 6.931108 2.343744 3.610120 4.799675 4.716487 31 C 5.610750 1.354533 4.068748 3.687877 3.684023 32 H 8.004061 6.922264 6.827668 4.796022 3.125272 33 H 6.778804 3.415990 5.095967 4.316974 2.136106 34 H 4.101050 4.781558 5.739659 0.977851 3.246682 35 H 2.845503 2.292664 6.231235 3.357268 4.114677 36 H 2.448742 7.256442 10.606464 6.041848 6.850018 37 H 4.423623 8.745573 11.361483 6.575304 7.302192 38 H 6.770359 10.821831 12.674766 7.980908 8.811011 39 H 7.122471 9.755536 9.738036 5.796368 7.478856 40 H 4.926283 7.377171 7.954317 3.623146 5.631034 41 H 6.561191 4.513804 2.589675 2.250743 3.782266 42 H 8.877063 4.504802 2.597535 5.993739 6.126445 43 H 7.373273 2.555470 4.509985 5.769251 5.445824 44 H 4.151692 2.316256 6.157916 3.361806 2.072341 45 H 3.496629 3.845479 6.772849 2.721918 2.044253 46 H 4.208787 4.651894 5.471651 2.629846 5.188883 47 H 3.463749 4.389284 6.573069 3.945371 5.962497 48 H 4.611291 3.468068 4.882076 3.364862 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450112 6.443596 0.000000 9 N 9.191968 11.285765 7.632636 0.000000 10 C 1.321785 1.358185 5.746805 9.971480 0.000000 11 C 2.203600 1.322266 5.675252 11.354389 2.087132 12 C 2.434559 3.603242 3.376423 10.049543 3.473545 13 C 3.298541 4.421948 2.970838 10.012509 4.295789 14 C 4.611645 5.903354 2.477701 10.051608 5.733072 15 C 5.743413 6.944867 3.172311 10.365030 6.792024 16 C 4.715922 6.436302 1.304995 8.894184 5.989408 17 C 6.035487 8.042900 2.306719 7.760584 7.351289 18 C 5.249677 7.376241 1.378657 6.862566 6.556932 19 C 8.258402 10.409501 6.486788 1.163181 9.122533 20 C 5.640046 7.879822 2.462897 5.393198 6.865514 21 C 6.551583 8.803872 3.732644 4.832384 7.731851 22 C 7.276987 9.528787 4.877849 3.510261 8.350379 23 C 7.203998 9.418878 5.089921 2.592233 8.186487 24 C 6.382706 8.558191 4.252100 3.510965 7.368797 25 C 5.549488 7.751091 2.871179 4.833634 6.668303 26 C 4.025759 4.383106 4.427475 11.346584 4.661269 27 C 4.400411 4.501910 5.182644 11.510869 4.789655 28 C 5.486633 5.080463 6.532143 12.823987 5.638011 29 C 6.179207 5.532216 7.208577 13.916883 6.309600 30 C 5.919146 5.431497 6.690827 13.791372 6.212124 31 C 4.911362 4.876152 5.366192 12.572854 5.437285 32 H 2.101011 2.151116 6.367332 9.677868 1.081925 33 H 3.232455 2.149209 6.169126 12.297754 3.147015 34 H 3.259031 5.052386 1.909165 8.164060 4.405566 35 H 5.086670 6.132221 3.322114 10.948007 6.144753 36 H 6.905418 8.931129 3.350740 7.717316 8.204690 37 H 6.918049 9.122104 4.073500 5.635882 8.121083 38 H 8.106634 10.337704 5.835993 3.492965 9.147557 39 H 6.643621 8.709080 4.891968 3.494597 7.511284 40 H 5.140413 7.238437 2.525336 5.647573 6.237431 41 H 4.191294 4.574241 4.924599 10.701389 4.596541 42 H 7.127245 6.259277 8.281616 14.917959 7.135562 43 H 6.715962 6.098127 7.452817 14.705651 6.979624 44 H 3.262329 3.955784 4.086578 10.979614 4.118018 45 H 2.523946 4.187082 2.766767 9.224340 3.751687 46 H 5.647113 6.983142 2.990332 9.638431 6.682047 47 H 6.642247 7.932045 3.470390 10.546058 7.752096 48 H 6.087281 6.954632 4.179380 11.327156 6.993961 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392017 1.554173 0.000000 14 C 4.798779 2.543997 1.566131 0.000000 15 C 5.900461 3.918925 2.564087 1.534452 0.000000 16 C 5.454138 2.969521 2.522641 1.504327 2.481264 17 C 7.214230 4.789529 4.817905 3.915590 4.672656 18 C 6.679912 4.387735 4.270434 3.670837 4.346815 19 C 10.391910 8.972302 8.928732 8.920191 9.263475 20 C 7.398471 5.368956 5.283193 4.933640 5.478400 21 C 8.385266 6.411821 6.528691 6.146398 6.769184 22 C 9.267085 7.492007 7.595352 7.344709 7.885267 23 C 9.273062 7.683518 7.629579 7.543541 7.934342 24 C 8.390430 6.839734 6.598434 6.599146 6.872942 25 C 7.412163 5.641159 5.343146 5.237147 5.562529 26 C 3.318743 2.518393 1.525001 2.537999 2.998038 27 C 3.750007 3.587764 2.534549 3.622799 3.664442 28 C 4.414683 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093824 30 C 4.373488 4.400055 3.851707 4.424454 4.634584 31 C 3.677644 3.114001 2.564722 3.127909 3.615239 32 H 3.132068 4.460406 5.220397 6.637047 7.642812 33 H 1.081057 2.859021 3.599913 4.874419 5.924521 34 H 4.410016 2.664942 1.923682 2.471600 3.067172 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131576 5.747485 5.877202 4.951752 5.671771 37 H 8.624488 6.564737 6.820911 6.312942 7.046933 38 H 10.102367 8.352801 8.556930 8.275479 8.863711 39 H 8.642961 7.296935 6.939617 7.074875 7.214828 40 H 6.866401 5.154959 4.627396 4.613626 4.791190 41 H 4.043543 3.828278 2.726059 3.862697 3.817680 42 H 5.547868 6.138120 5.438361 6.176545 6.057198 43 H 5.015778 5.080936 4.701112 5.099687 5.347006 44 H 2.718237 1.091119 2.189607 2.812001 4.224005 45 H 3.299837 1.091289 2.177408 2.732534 4.178643 46 H 6.089385 4.226983 2.788241 2.170327 1.092454 47 H 6.849584 4.710798 3.515027 2.171380 1.092991 48 H 5.882589 4.241326 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740420 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028623 2.502870 3.717749 1.403200 22 C 5.979282 4.406365 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944539 3.764650 2.452510 2.425280 25 C 4.161826 3.764075 2.486885 3.718497 1.402609 26 C 3.865303 6.247974 5.756493 10.291534 6.763584 27 C 4.872209 7.236517 6.551006 10.521234 7.366524 28 C 6.127006 8.529815 7.904014 11.855473 8.746311 29 C 6.579275 8.992528 8.553771 12.908695 9.547264 30 C 5.875335 8.224134 7.968031 12.731900 9.097780 31 C 4.534173 6.862472 6.616151 11.492465 7.770222 32 H 6.775205 7.952544 7.069748 8.922545 7.168479 33 H 5.731835 7.624325 7.225375 11.305250 8.091918 34 H 2.424962 4.174892 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607607 2.940670 37 H 4.829055 2.741546 2.729862 4.583108 2.163347 38 H 6.866515 5.069325 4.648185 2.675324 3.408084 39 H 6.187382 5.883517 4.634031 2.675949 3.408586 40 H 3.784226 4.035151 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270167 9.754734 6.898844 42 H 7.643389 10.059172 9.630046 13.925765 10.617331 43 H 6.521598 8.786907 8.671811 13.628013 9.876390 44 H 3.380721 5.140504 5.009567 9.886041 6.131330 45 H 2.556096 3.926755 3.539933 8.133380 4.485731 46 H 2.767020 4.796515 4.187920 8.574014 5.084248 47 H 2.690500 4.482187 4.395344 9.435561 5.581936 48 H 3.436352 5.706913 5.403328 10.241742 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036877 9.077985 9.032043 7.923376 6.713081 27 C 8.699054 9.606448 9.360527 8.138298 7.054100 28 C 10.082314 10.989716 10.719051 9.474670 8.415057 29 C 10.847278 11.854356 11.709784 10.519738 9.378701 30 C 10.332493 11.439692 11.458108 10.362613 9.132391 31 C 8.979039 10.110208 10.190368 9.147510 7.885488 32 H 7.943635 8.395260 8.128025 7.365031 6.854854 33 H 9.105264 10.072000 10.136097 9.237102 8.178799 34 H 5.104357 5.999802 5.847219 4.730688 3.536766 35 H 6.804397 8.074372 8.403293 7.546322 6.171299 36 H 2.932214 4.252795 5.275675 5.288837 4.291821 37 H 1.085023 2.132935 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248798 9.041566 8.664540 7.390544 6.407665 42 H 11.924373 12.920361 12.746740 11.536000 10.416939 43 H 11.065029 12.224425 12.325617 11.275701 10.012770 44 H 7.095832 8.254566 8.567912 7.791589 6.555202 45 H 5.426078 6.526906 6.826064 6.107591 4.917577 46 H 6.441023 7.428545 7.307742 6.150738 4.920202 47 H 6.779437 7.936110 8.091527 7.126726 5.814438 48 H 7.832108 8.935126 8.935183 7.822345 6.540129 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629907 5.619074 6.440087 7.202259 7.211445 33 H 3.172069 3.703023 4.116856 4.106647 3.623222 34 H 3.195929 3.611604 4.996583 5.879366 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106499 36 H 7.302222 8.312808 9.601028 10.033284 9.220305 37 H 8.340952 9.144521 10.515112 11.166621 10.527354 38 H 10.056293 10.630409 12.016028 12.851389 12.390615 39 H 8.145694 8.175627 9.457348 10.594623 10.579475 40 H 5.894180 6.118564 7.456552 8.468910 8.314533 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744964 3.995993 4.936599 4.994397 4.058945 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324185 3.653526 4.732289 5.436888 5.220202 47 H 4.007456 4.726535 5.637322 5.957366 5.402894 48 H 2.666444 3.192164 3.926548 4.232578 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474629 0.000000 33 H 3.117316 4.163052 0.000000 34 H 4.435089 5.036642 4.986962 0.000000 35 H 2.835092 7.123748 4.777174 3.475617 0.000000 36 H 7.860577 8.756929 8.545846 5.217596 5.207685 37 H 9.150223 8.398940 9.278596 5.632691 6.818064 38 H 11.044920 9.150112 10.910415 7.023279 8.942727 39 H 9.441976 7.419252 9.515319 5.019748 8.084178 40 H 7.127329 6.491031 7.595104 2.753072 5.630430 41 H 3.369629 5.282312 4.264239 3.172369 4.523661 42 H 3.390745 7.983891 4.873749 6.933489 6.066399 43 H 2.136478 7.999750 4.121410 6.557028 4.578822 44 H 2.812314 5.156040 2.675545 3.644548 2.557510 45 H 4.109063 4.601943 3.786095 2.558160 3.022568 46 H 4.247105 7.425424 6.268178 2.647004 3.063004 47 H 4.426435 8.600798 6.839896 3.875616 2.512435 48 H 3.062672 7.887871 5.748522 3.742695 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312325 0.000000 38 H 4.712326 2.456640 0.000000 39 H 6.302781 4.960081 4.306718 0.000000 40 H 4.763977 4.301182 4.959073 2.472385 0.000000 41 H 8.208478 8.804994 10.087251 7.326255 5.427365 42 H 11.096040 12.249683 13.922768 11.569298 9.486816 43 H 9.734052 11.176906 13.144244 11.544600 9.236343 44 H 6.031468 7.107721 9.061905 8.306673 6.113716 45 H 4.832186 5.528429 7.345217 6.678900 4.606621 46 H 5.807442 6.876692 8.453531 6.377398 4.041554 47 H 5.372293 6.965096 8.864922 7.545366 5.158037 48 H 6.703048 8.112078 9.924214 8.087387 5.702744 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481227 5.994776 4.537597 0.000000 45 H 4.566662 7.201651 6.089238 1.771889 0.000000 46 H 3.494566 6.391081 6.054788 4.766834 4.410029 47 H 4.896180 6.870490 5.981921 4.905977 4.824389 48 H 3.557189 5.128726 4.539433 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845962588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000022 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3594 1032. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2421 1731. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000043 0.000000611 0.000000289 2 9 0.000000248 0.000001073 0.000000633 3 9 -0.000000394 0.000000434 -0.000000055 4 8 -0.000000118 0.000000004 -0.000000239 5 7 0.000000606 -0.000000166 0.000000211 6 7 0.000000773 -0.000000574 0.000000429 7 7 0.000000816 -0.000000543 0.000000406 8 7 -0.000000183 -0.000000005 -0.000000108 9 7 -0.000000453 -0.000001982 -0.000001121 10 6 0.000000842 -0.000000700 0.000000200 11 6 0.000000930 0.000000131 0.000000638 12 6 0.000000453 0.000000075 0.000000332 13 6 0.000000103 0.000000369 0.000000198 14 6 -0.000000163 0.000000568 0.000000152 15 6 -0.000000550 0.000000783 -0.000000028 16 6 -0.000000116 0.000000393 0.000000014 17 6 -0.000000036 0.000000218 -0.000000010 18 6 -0.000000181 -0.000000101 0.000000002 19 6 -0.000000298 -0.000001713 -0.000000867 20 6 -0.000000195 -0.000000492 -0.000000298 21 6 -0.000000072 -0.000000651 -0.000000432 22 6 -0.000000124 -0.000001051 -0.000000542 23 6 -0.000000383 -0.000001247 -0.000000717 24 6 -0.000000478 -0.000001092 -0.000000815 25 6 -0.000000416 -0.000000729 -0.000000517 26 6 0.000000037 0.000000519 0.000000292 27 6 -0.000000098 0.000000357 -0.000000015 28 6 -0.000000221 0.000000588 0.000000095 29 6 -0.000000038 0.000000930 0.000000363 30 6 0.000000157 0.000001074 0.000000472 31 6 0.000000089 0.000000942 0.000000393 32 1 0.000000905 -0.000001055 0.000000176 33 1 0.000000852 0.000000195 0.000000686 34 1 -0.000000160 -0.000000163 -0.000000078 35 1 -0.000000040 0.000000897 0.000000338 36 1 0.000000035 0.000000177 0.000000053 37 1 0.000000090 -0.000000493 -0.000000158 38 1 -0.000000016 -0.000001185 -0.000000493 39 1 -0.000000578 -0.000001292 -0.000000897 40 1 -0.000000490 -0.000000591 -0.000000578 41 1 -0.000000267 0.000000098 -0.000000127 42 1 -0.000000085 0.000001062 0.000000405 43 1 0.000000222 0.000001353 0.000000718 44 1 0.000000574 0.000000446 0.000000545 45 1 0.000000469 0.000000055 0.000000399 46 1 -0.000000700 0.000000527 -0.000000261 47 1 -0.000000710 0.000000973 -0.000000070 48 1 -0.000000595 0.000000977 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001982 RMS 0.000000586 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 0.000000040 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -1.73D-11 DEPred=-1.20D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.01026034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92483 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 -0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 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3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000024 0.000004 NO Predicted change in Energy=-1.268827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979009 6.698544 2 9 0 -1.994852 10.816557 2.790161 3 9 0 2.389856 9.347516 -0.042767 4 8 0 1.083861 8.428605 4.478996 5 7 0 1.111219 11.213434 5.091373 6 7 0 2.123745 10.940270 5.942237 7 7 0 2.684211 12.647509 4.567203 8 7 0 -0.489079 7.380163 6.492151 9 7 0 3.766017 4.200579 11.973166 10 6 0 3.039605 11.825019 5.587925 11 6 0 1.462967 12.228912 4.281326 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474969 7.895319 5.809770 17 6 0 -2.183590 7.277624 8.053904 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981156 4.682667 11.262832 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110430 6.363695 10.063709 22 6 0 0.820131 5.787978 10.913045 23 6 0 2.016449 5.274526 10.390345 24 6 0 2.266073 5.346417 9.012744 25 6 0 1.325721 5.921536 8.172208 26 6 0 0.070946 9.646302 2.730034 27 6 0 1.187494 9.285900 1.973625 28 6 0 1.301714 9.710969 0.658687 29 6 0 0.337329 10.494434 0.043745 30 6 0 -0.781227 10.861124 0.785600 31 6 0 -0.893295 10.436210 2.099749 32 1 0 3.996168 11.881743 6.090251 33 1 0 0.807139 12.628781 3.520616 34 1 0 0.900369 7.982360 5.329519 35 1 0 -2.211013 8.978549 4.143418 36 1 0 -2.733787 7.069900 8.960446 37 1 0 -1.020524 6.777259 10.485574 38 1 0 0.631003 5.740854 11.980033 39 1 0 3.191133 4.949429 8.608506 40 1 0 1.514303 5.970404 7.105663 41 1 0 1.960587 8.673585 2.420556 42 1 0 0.460210 10.807774 -0.986853 43 1 0 -1.568149 11.472149 0.357354 44 1 0 -0.941387 11.088182 4.835030 45 1 0 -0.252761 10.114978 6.145853 46 1 0 -0.488802 6.497080 3.635188 47 1 0 -2.263935 6.518200 3.637243 48 1 0 -1.370867 7.426655 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926373 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795452 0.000000 5 N 5.446426 3.885971 5.610344 2.851496 0.000000 6 N 5.936392 5.187844 6.199028 3.087215 1.350480 7 N 7.632557 5.329531 5.677009 4.513098 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383731 9 N 9.349359 12.699856 13.144102 9.012921 10.177777 10 C 7.217041 5.847241 6.185861 4.073117 2.083091 11 C 6.596613 4.021794 5.278196 3.824282 1.345771 12 C 4.088690 3.015637 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882565 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848407 15 C 3.715609 3.808964 5.597711 2.963036 5.059024 16 C 1.737351 4.233432 7.162258 2.933082 4.267827 17 C 1.714705 6.345601 9.526643 4.978048 5.926462 18 C 2.543279 6.358553 8.776420 4.073327 5.346278 19 C 8.189045 11.583239 12.244469 7.978234 9.177935 20 C 3.982950 7.642464 9.473312 4.750201 6.058733 21 C 4.699424 8.734044 10.830303 6.072825 7.052412 22 C 6.073968 9.959517 11.626012 6.959846 7.963176 23 C 6.764815 10.225822 11.206181 6.764760 8.010566 24 C 6.297195 9.316569 9.900828 5.608242 7.150715 25 C 4.981852 7.997116 8.964125 4.470314 6.127131 26 C 5.267684 2.375001 3.626988 2.359587 3.018939 27 C 6.424919 3.624495 2.348469 2.650014 3.666273 28 C 7.595266 4.078340 1.344689 4.035675 4.684271 29 C 7.843591 3.617407 2.352822 4.949385 5.156978 30 C 6.931106 2.343744 3.610120 4.799674 4.716477 31 C 5.610747 1.354533 4.068748 3.687877 3.684015 32 H 8.004072 6.922249 6.827624 4.796023 3.125272 33 H 6.778780 3.415973 5.096017 4.317006 2.136106 34 H 4.101052 4.781560 5.739658 0.977851 3.246692 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606465 6.041847 6.850013 37 H 4.423624 8.745549 11.361464 6.575284 7.302149 38 H 6.770361 10.821813 12.674751 7.980893 8.810981 39 H 7.122469 9.755551 9.738056 5.796388 7.478906 40 H 4.926279 7.377189 7.954340 3.623177 5.631092 41 H 6.561192 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993738 6.126435 43 H 7.373270 2.555470 4.509985 5.769250 5.445813 44 H 4.151673 2.316260 6.157921 3.361807 2.072339 45 H 3.496626 3.845487 6.772846 2.721916 2.044254 46 H 4.208792 4.651896 5.471655 2.629842 5.188886 47 H 3.463757 4.389285 6.573072 3.945369 5.962498 48 H 4.611295 3.468071 4.882078 3.364858 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450126 6.443611 0.000000 9 N 9.191985 11.285796 7.632635 0.000000 10 C 1.321785 1.358185 5.746823 9.971512 0.000000 11 C 2.203600 1.322266 5.675262 11.354408 2.087132 12 C 2.434560 3.603242 3.376420 10.049538 3.473545 13 C 3.298534 4.421953 2.970837 10.012507 4.295786 14 C 4.611646 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172309 10.365027 6.792023 16 C 4.715933 6.436308 1.304995 8.894183 5.989418 17 C 6.035499 8.042899 2.306719 7.760582 7.351300 18 C 5.249691 7.376250 1.378657 6.862565 6.556949 19 C 8.258419 10.409530 6.486787 1.163181 9.122564 20 C 5.640062 7.879838 2.462896 5.393198 6.865535 21 C 6.551574 8.803858 3.732641 4.832384 7.731845 22 C 7.276981 9.528781 4.877846 3.510262 8.350379 23 C 7.204015 9.418904 5.089920 2.592233 8.186516 24 C 6.382747 8.558248 4.252102 3.510965 7.368854 25 C 5.549532 7.751146 2.871181 4.833634 6.668360 26 C 4.025740 4.383103 4.427475 11.346582 4.661253 27 C 4.400385 4.501913 5.182645 11.510868 4.789634 28 C 5.486603 5.080459 6.532144 12.823986 5.637983 29 C 6.179180 5.532202 7.208577 13.916882 6.309570 30 C 5.919124 5.431478 6.690827 13.791371 6.212098 31 C 4.911346 4.876138 5.366191 12.572853 5.437265 32 H 2.101011 2.151116 6.367353 9.677909 1.081925 33 H 3.232455 2.149208 6.169132 12.297770 3.147015 34 H 3.259034 5.052408 1.909167 8.164059 4.405579 35 H 5.086672 6.132217 3.322114 10.948006 6.144752 36 H 6.905431 8.931126 3.350740 7.717313 8.204700 37 H 6.918020 9.122061 4.073494 5.635883 8.121052 38 H 8.106614 10.337678 5.835989 3.492965 9.147539 39 H 6.643681 8.709164 4.891972 3.494596 7.511365 40 H 5.140481 7.238521 2.525342 5.647573 6.237514 41 H 4.191267 4.574254 4.924600 10.701388 4.596524 42 H 7.127215 6.259261 8.281617 14.917958 7.135529 43 H 6.715943 6.098103 7.452817 14.705650 6.979597 44 H 3.262333 3.955779 4.086569 10.979604 4.118018 45 H 2.523954 4.187081 2.766764 9.224329 3.751692 46 H 5.647107 6.983154 2.990330 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752097 48 H 6.087271 6.954634 4.179378 11.327153 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454139 2.969518 2.522641 1.504326 2.481264 17 C 7.214220 4.789518 4.817902 3.915590 4.672660 18 C 6.679913 4.387727 4.270431 3.670836 4.346816 19 C 10.391927 8.972296 8.928729 8.920190 9.263473 20 C 7.398477 5.368949 5.283190 4.933639 5.478400 21 C 8.385244 6.411794 6.528676 6.146394 6.769188 22 C 9.267069 7.491984 7.595340 7.344706 7.885270 23 C 9.273076 7.683511 7.629576 7.543539 7.934340 24 C 8.390473 6.839745 6.598442 6.599148 6.872935 25 C 7.412206 5.641174 5.343157 5.237149 5.562522 26 C 3.318750 2.518393 1.525001 2.538000 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729557 3.809677 4.770186 4.655596 29 C 4.715142 5.089838 4.354474 5.125941 5.093827 30 C 4.373482 4.400056 3.851707 4.424454 4.634586 31 C 3.677639 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220391 6.637049 7.642809 33 H 1.081057 2.859019 3.599929 4.874422 5.924535 34 H 4.410037 2.664943 1.923682 2.471601 3.067170 35 H 4.907342 2.736546 2.168929 1.093389 2.154307 36 H 8.131563 5.747474 5.877199 4.951753 5.671777 37 H 8.624439 6.564694 6.820887 6.312934 7.046940 38 H 10.102335 8.352768 8.556912 8.275474 8.863716 39 H 8.643028 7.296960 6.939634 7.074879 7.214818 40 H 6.866472 5.154993 4.627420 4.613631 4.791177 41 H 4.043568 3.828277 2.726058 3.862698 3.817681 42 H 5.547870 6.138120 5.438361 6.176545 6.057201 43 H 5.015765 5.080938 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732538 4.178645 46 H 6.089400 4.226982 2.788240 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486885 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291532 6.763582 27 C 4.872210 7.236516 6.551006 10.521233 7.366523 28 C 6.127007 8.529815 7.904013 11.855473 8.746310 29 C 6.579276 8.992527 8.553770 12.908694 9.547263 30 C 5.875335 8.224131 7.968029 12.731899 9.097778 31 C 4.534172 6.862469 6.616148 11.492463 7.770220 32 H 6.775218 7.952562 7.069771 8.922586 7.168508 33 H 5.731832 7.624305 7.225369 11.305263 8.091918 34 H 2.424964 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408586 40 H 3.784228 4.035145 2.687722 4.592601 2.152538 41 H 4.888304 7.131445 6.270168 9.754734 6.898844 42 H 7.643389 10.059171 9.630045 13.925764 10.617330 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380710 5.140483 5.009551 9.886031 6.131316 45 H 2.556097 3.926746 3.539924 8.133369 4.485720 46 H 2.767021 4.796520 4.187921 8.574011 5.084248 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077973 9.032041 7.923385 6.713091 27 C 8.699043 9.606437 9.360527 8.138308 7.054111 28 C 10.082303 10.989706 10.719050 9.474680 8.415068 29 C 10.847266 11.854346 11.709783 10.519747 9.378712 30 C 10.332480 11.439681 11.458106 10.362621 9.132400 31 C 8.979026 10.110196 10.190366 9.147518 7.885497 32 H 7.943637 8.395268 8.128063 7.365098 6.854918 33 H 9.105235 10.071979 10.136107 9.237141 8.178837 34 H 5.104346 5.999793 5.847218 4.730697 3.536779 35 H 6.804392 8.074368 8.403292 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248787 9.041556 8.664540 7.390555 6.407677 42 H 11.924361 12.920351 12.746739 11.536009 10.416949 43 H 11.065016 12.224413 12.325614 11.275709 10.012778 44 H 7.095798 8.254537 8.567900 7.791595 6.555209 45 H 5.426046 6.526878 6.826053 6.107598 4.917588 46 H 6.441027 7.428548 7.307740 6.150729 4.920193 47 H 6.779448 7.936118 8.091526 7.126715 5.814426 48 H 7.832110 8.935127 8.935181 7.822340 6.540124 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629886 5.619044 6.440048 7.202219 7.211413 33 H 3.172094 3.703066 4.116900 4.106676 3.623234 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302219 8.312808 9.601027 10.033282 9.220303 37 H 8.340929 9.144501 10.515091 11.166600 10.527331 38 H 10.056275 10.630392 12.016012 12.851372 12.390597 39 H 8.145712 8.175647 9.457367 10.594641 10.579492 40 H 5.894203 6.118589 7.456575 8.468931 8.314553 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744966 3.995997 4.936604 4.994403 4.058951 45 H 3.462985 4.491012 5.717395 6.142306 5.437676 46 H 3.324187 3.653529 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192166 3.926550 4.232581 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474605 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036653 4.986987 0.000000 35 H 2.835091 7.123748 4.777166 3.475619 0.000000 36 H 7.860574 8.756949 8.545822 5.217596 5.207686 37 H 9.150200 8.398918 9.278540 5.632673 6.818055 38 H 11.044902 9.150104 10.910376 7.023265 8.942721 39 H 9.441993 7.419344 9.515382 5.019764 8.084182 40 H 7.127350 6.491120 7.595171 2.753102 5.630435 41 H 3.369629 5.282284 4.264287 3.172368 4.523661 42 H 3.390745 7.983847 4.873777 6.933488 6.066398 43 H 2.136478 7.999718 4.121409 6.557029 4.578821 44 H 2.812319 5.156041 2.675532 3.644546 2.557505 45 H 4.109067 4.601950 3.786088 2.558157 3.022577 46 H 4.247108 7.425421 6.268201 2.647000 3.063004 47 H 4.426436 8.600798 6.839904 3.875614 2.512435 48 H 3.062674 7.887859 5.748539 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312341 0.000000 38 H 4.712332 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763967 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804975 10.087235 7.326275 5.427392 42 H 11.096039 12.249661 13.922751 11.569316 9.486837 43 H 9.734049 11.176883 13.144226 11.544616 9.236361 44 H 6.031447 7.107670 9.061865 8.306692 6.113742 45 H 4.832176 5.528382 7.345179 6.678919 4.606651 46 H 5.807448 6.876701 8.453537 6.377386 4.041536 47 H 5.372302 6.965114 8.864936 7.545348 5.158013 48 H 6.703053 8.112083 9.924217 8.087379 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994783 4.537603 0.000000 45 H 4.566657 7.201652 6.089243 1.771889 0.000000 46 H 3.494569 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824392 48 H 3.557189 5.128729 4.539436 4.414294 4.738710 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845095369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000023 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2750. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2849 2421. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2750. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2459 1406. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000045 0.000000634 0.000000238 2 9 0.000000354 0.000001035 0.000000650 3 9 -0.000000340 0.000000409 -0.000000075 4 8 -0.000000107 -0.000000060 0.000000041 5 7 0.000000582 -0.000000159 0.000000545 6 7 0.000000636 -0.000000544 0.000000098 7 7 0.000001108 -0.000000460 0.000000650 8 7 -0.000000123 0.000000052 -0.000000115 9 7 -0.000000401 -0.000002003 -0.000001072 10 6 0.000000891 -0.000000580 0.000000234 11 6 0.000000829 -0.000000196 0.000000363 12 6 0.000000407 0.000000251 0.000000405 13 6 -0.000000025 0.000000240 0.000000133 14 6 -0.000000144 0.000000662 0.000000126 15 6 -0.000000585 0.000000773 -0.000000097 16 6 -0.000000180 0.000000438 0.000000110 17 6 -0.000000074 0.000000181 0.000000096 18 6 -0.000000166 -0.000000079 -0.000000212 19 6 -0.000000452 -0.000001634 -0.000000994 20 6 -0.000000193 -0.000000513 -0.000000352 21 6 -0.000000082 -0.000000693 -0.000000236 22 6 -0.000000162 -0.000001058 -0.000000489 23 6 -0.000000255 -0.000001302 -0.000000746 24 6 -0.000000389 -0.000001121 -0.000000689 25 6 -0.000000367 -0.000000700 -0.000000583 26 6 -0.000000041 0.000000559 0.000000161 27 6 -0.000000191 0.000000395 0.000000059 28 6 -0.000000184 0.000000582 0.000000093 29 6 -0.000000078 0.000000917 0.000000338 30 6 0.000000099 0.000001091 0.000000534 31 6 0.000000163 0.000000865 0.000000490 32 1 0.000000896 -0.000001049 0.000000205 33 1 0.000000811 0.000000229 0.000000615 34 1 -0.000000156 -0.000000079 -0.000000219 35 1 -0.000000006 0.000000863 0.000000344 36 1 -0.000000032 0.000000194 0.000000059 37 1 0.000000076 -0.000000535 -0.000000161 38 1 -0.000000042 -0.000001197 -0.000000518 39 1 -0.000000592 -0.000001257 -0.000000920 40 1 -0.000000472 -0.000000584 -0.000000550 41 1 -0.000000284 0.000000111 -0.000000152 42 1 -0.000000088 0.000001083 0.000000363 43 1 0.000000226 0.000001365 0.000000695 44 1 0.000000600 0.000000428 0.000000590 45 1 0.000000484 -0.000000001 0.000000298 46 1 -0.000000707 0.000000517 -0.000000261 47 1 -0.000000690 0.000000984 -0.000000077 48 1 -0.000000597 0.000000946 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002003 RMS 0.000000585 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 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= 1.64D-11 DEPred=-1.27D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.60166012D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.928031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979009 6.698545 2 9 0 -1.994854 10.816559 2.790160 3 9 0 2.389847 9.347509 -0.042773 4 8 0 1.083860 8.428609 4.478996 5 7 0 1.111223 11.213432 5.091374 6 7 0 2.123736 10.940273 5.942254 7 7 0 2.684232 12.647489 4.567206 8 7 0 -0.489078 7.380168 6.492153 9 7 0 3.766021 4.200585 11.973165 10 6 0 3.039606 11.825010 5.587943 11 6 0 1.462989 12.228896 4.281317 12 6 0 -0.109882 10.438927 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352374 8.343996 4.379155 15 6 0 -1.368981 7.118757 3.455545 16 6 0 -1.474970 7.895324 5.809772 17 6 0 -2.183590 7.277623 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981160 4.682672 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110439 6.363674 10.063706 22 6 0 0.820122 5.787958 10.913042 23 6 0 2.016452 5.274529 10.390344 24 6 0 2.266086 5.346443 9.012747 25 6 0 1.325733 5.921561 8.172211 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187489 9.285898 1.973622 28 6 0 1.301708 9.710965 0.658683 29 6 0 0.337322 10.494430 0.043741 30 6 0 -0.781232 10.861123 0.785597 31 6 0 -0.893298 10.436210 2.099747 32 1 0 3.996163 11.881735 6.090282 33 1 0 0.807174 12.628758 3.520592 34 1 0 0.900366 7.982366 5.329520 35 1 0 -2.211015 8.978554 4.143421 36 1 0 -2.733788 7.069898 8.960446 37 1 0 -1.020542 6.777219 10.485570 38 1 0 0.630986 5.740816 11.980028 39 1 0 3.191155 4.949473 8.608510 40 1 0 1.514323 5.970445 7.105668 41 1 0 1.960582 8.673583 2.420552 42 1 0 0.460202 10.807768 -0.986858 43 1 0 -1.568154 11.472148 0.357352 44 1 0 -0.941383 11.088192 4.835022 45 1 0 -0.252767 10.114986 6.145849 46 1 0 -0.488808 6.497083 3.635189 47 1 0 -2.263940 6.518205 3.637247 48 1 0 -1.370873 7.426657 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926376 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795453 0.000000 5 N 5.446428 3.885976 5.610349 2.851490 0.000000 6 N 5.936384 5.187850 6.199053 3.087219 1.350480 7 N 7.632560 5.329544 5.677009 4.513083 2.192174 8 N 2.556075 5.270758 7.407016 2.761551 4.383726 9 N 9.349360 12.699858 13.144103 9.012921 10.177771 10 C 7.217036 5.847252 6.185884 4.073113 2.083091 11 C 6.596621 4.021806 5.278182 3.824264 1.345771 12 C 4.088694 3.015635 5.833345 2.422624 1.446184 13 C 4.036798 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715606 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267825 17 C 1.714705 6.345604 9.526643 4.978048 5.926463 18 C 2.543279 6.358555 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244470 7.978234 9.177929 20 C 3.982950 7.642466 9.473313 4.750202 6.058730 21 C 4.699424 8.734053 10.830310 6.072833 7.052425 22 C 6.073968 9.959525 11.626018 6.959852 7.963185 23 C 6.764815 10.225824 11.206182 6.764761 8.010561 24 C 6.297196 9.316564 9.900822 5.608235 7.150694 25 C 4.981853 7.997111 8.964118 4.470306 6.127110 26 C 5.267685 2.375001 3.626988 2.359588 3.018943 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595266 4.078340 1.344689 4.035677 4.684276 29 C 7.843591 3.617407 2.352822 4.949386 5.156985 30 C 6.931107 2.343744 3.610120 4.799675 4.716484 31 C 5.610749 1.354533 4.068748 3.687877 3.684021 32 H 8.004062 6.922260 6.827657 4.796022 3.125272 33 H 6.778796 3.415986 5.095981 4.316983 2.136106 34 H 4.101050 4.781558 5.739659 0.977851 3.246685 35 H 2.845503 2.292664 6.231234 3.357268 4.114677 36 H 2.448742 7.256440 10.606465 6.041848 6.850015 37 H 4.423624 8.745564 11.361477 6.575297 7.302175 38 H 6.770360 10.821824 12.674761 7.980903 8.810999 39 H 7.122470 9.755542 9.738045 5.796376 7.478874 40 H 4.926282 7.377178 7.954326 3.623158 5.631055 41 H 6.561191 4.513804 2.589675 2.250743 3.782266 42 H 8.877062 4.504802 2.597535 5.993739 6.126443 43 H 7.373271 2.555470 4.509985 5.769251 5.445821 44 H 4.151686 2.316256 6.157918 3.361806 2.072340 45 H 3.496627 3.845481 6.772848 2.721918 2.044253 46 H 4.208789 4.651895 5.471653 2.629845 5.188884 47 H 3.463752 4.389284 6.573070 3.945371 5.962497 48 H 4.611293 3.468070 4.882076 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450115 6.443600 0.000000 9 N 9.191973 11.285773 7.632635 0.000000 10 C 1.321785 1.358185 5.746810 9.971489 0.000000 11 C 2.203600 1.322266 5.675255 11.354394 2.087132 12 C 2.434560 3.603242 3.376422 10.049542 3.473545 13 C 3.298539 4.421949 2.970838 10.012509 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733072 15 C 5.743412 6.944869 3.172310 10.365029 6.792024 16 C 4.715925 6.436303 1.304995 8.894184 5.989410 17 C 6.035488 8.042898 2.306719 7.760583 7.351290 18 C 5.249680 7.376243 1.378657 6.862566 6.556936 19 C 8.258407 10.409509 6.486788 1.163181 9.122542 20 C 5.640050 7.879826 2.462897 5.393198 6.865519 21 C 6.551577 8.803865 3.732643 4.832384 7.731846 22 C 7.276983 9.528783 4.877848 3.510261 8.350376 23 C 7.204003 9.418885 5.089921 2.592233 8.186495 24 C 6.382720 8.558209 4.252101 3.510965 7.368816 25 C 5.549503 7.751109 2.871180 4.833634 6.668322 26 C 4.025754 4.383106 4.427475 11.346584 4.661265 27 C 4.400405 4.501912 5.182645 11.510869 4.789650 28 C 5.486625 5.080463 6.532144 12.823987 5.638004 29 C 6.179200 5.532214 7.208577 13.916883 6.309593 30 C 5.919140 5.431492 6.690827 13.791372 6.212118 31 C 4.911358 4.876149 5.366191 12.572854 5.437280 32 H 2.101011 2.151116 6.367338 9.677879 1.081925 33 H 3.232455 2.149209 6.169128 12.297759 3.147015 34 H 3.259032 5.052392 1.909166 8.164060 4.405570 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905420 8.931127 3.350740 7.717315 8.204691 37 H 6.918036 9.122086 4.073498 5.635882 8.121068 38 H 8.106624 10.337692 5.835991 3.492965 9.147547 39 H 6.643643 8.709108 4.891970 3.494597 7.511312 40 H 5.140437 7.238466 2.525339 5.647573 6.237460 41 H 4.191287 4.574246 4.924600 10.701390 4.596537 42 H 7.127237 6.259274 8.281617 14.917960 7.135553 43 H 6.715957 6.098122 7.452817 14.705651 6.979617 44 H 3.262331 3.955783 4.086576 10.979612 4.118018 45 H 2.523949 4.187082 2.766766 9.224338 3.751688 46 H 5.647111 6.983146 2.990331 9.638429 6.682047 47 H 6.642247 7.932046 3.470389 10.546058 7.752097 48 H 6.087278 6.954633 4.179379 11.327154 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214226 4.789525 4.817904 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391915 8.972300 8.928731 8.920191 9.263474 20 C 7.398473 5.368954 5.283192 4.933639 5.478400 21 C 8.385257 6.411812 6.528686 6.146397 6.769185 22 C 9.267078 7.491999 7.595348 7.344708 7.885268 23 C 9.273066 7.683517 7.629579 7.543540 7.934341 24 C 8.390444 6.839739 6.598438 6.599147 6.872939 25 C 7.412178 5.641165 5.343151 5.237148 5.562526 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750012 3.587764 2.534549 3.622800 3.664442 28 C 4.414687 4.729558 3.809677 4.770186 4.655595 29 C 4.715140 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637047 7.642811 33 H 1.081057 2.859020 3.599917 4.874420 5.924525 34 H 4.410022 2.664942 1.923682 2.471600 3.067171 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131571 5.747481 5.877201 4.951752 5.671774 37 H 8.624469 6.564722 6.820903 6.312939 7.046936 38 H 10.102354 8.352790 8.556923 8.275477 8.863712 39 H 8.642984 7.296946 6.939624 7.074877 7.214824 40 H 6.866425 5.154972 4.627406 4.613628 4.791185 41 H 4.043550 3.828278 2.726059 3.862697 3.817680 42 H 5.547869 6.138120 5.438361 6.176545 6.057199 43 H 5.015775 5.080936 4.701112 5.099687 5.347007 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732535 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291534 6.763583 27 C 4.872210 7.236517 6.551007 10.521234 7.366524 28 C 6.127006 8.529815 7.904014 11.855474 8.746311 29 C 6.579275 8.992528 8.553770 12.908695 9.547264 30 C 5.875335 8.224133 7.968030 12.731900 9.097779 31 C 4.534173 6.862471 6.616150 11.492465 7.770222 32 H 6.775208 7.952547 7.069753 8.922556 7.168486 33 H 5.731834 7.624318 7.225373 11.305254 8.091918 34 H 2.424962 4.174892 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270168 9.754735 6.898845 42 H 7.643389 10.059172 9.630046 13.925765 10.617331 43 H 6.521598 8.786906 8.671810 13.628013 9.876389 44 H 3.380718 5.140497 5.009563 9.886039 6.131326 45 H 2.556095 3.926751 3.539930 8.133377 4.485728 46 H 2.767021 4.796516 4.187920 8.574013 5.084248 47 H 2.690501 4.482190 4.395345 9.435560 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077981 9.032042 7.923380 6.713085 27 C 8.699051 9.606444 9.360528 8.138302 7.054104 28 C 10.082311 10.989713 10.719051 9.474675 8.415062 29 C 10.847274 11.854353 11.709784 10.519742 9.378706 30 C 10.332488 11.439688 11.458107 10.362617 9.132395 31 C 8.979035 10.110204 10.190368 9.147513 7.885492 32 H 7.943632 8.395258 8.128035 7.365053 6.854874 33 H 9.105253 10.071992 10.136100 9.237115 8.178812 34 H 5.104353 5.999799 5.847219 4.730691 3.536771 35 H 6.804395 8.074371 8.403292 7.546323 6.171300 36 H 2.932216 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248795 9.041563 8.664541 7.390549 6.407670 42 H 11.924369 12.920358 12.746740 11.536004 10.416944 43 H 11.065024 12.224421 12.325616 11.275705 10.012773 44 H 7.095821 8.254557 8.567909 7.791593 6.555206 45 H 5.426067 6.526897 6.826061 6.107595 4.917583 46 H 6.441024 7.428546 7.307741 6.150734 4.920198 47 H 6.779441 7.936113 8.091527 7.126721 5.814434 48 H 7.832109 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619066 6.440077 7.202249 7.211437 33 H 3.172076 3.703035 4.116868 4.106655 3.623226 34 H 3.195929 3.611604 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106498 36 H 7.302221 8.312808 9.601028 10.033283 9.220304 37 H 8.340944 9.144514 10.515105 11.166614 10.527346 38 H 10.056287 10.630403 12.016023 12.851383 12.390609 39 H 8.145701 8.175635 9.457356 10.594630 10.579482 40 H 5.894189 6.118574 7.456562 8.468919 8.314541 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653528 4.732291 5.436890 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474623 0.000000 33 H 3.117319 4.163051 0.000000 34 H 4.435089 5.036645 4.986969 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860575 8.756932 8.545838 5.217595 5.207685 37 H 9.150215 8.398927 9.278576 5.632684 6.818061 38 H 11.044914 9.150104 10.910401 7.023274 8.942725 39 H 9.441983 7.419284 9.515340 5.019754 8.084180 40 H 7.127337 6.491062 7.595127 2.753084 5.630432 41 H 3.369629 5.282305 4.264253 3.172369 4.523661 42 H 3.390745 7.983880 4.873757 6.933489 6.066398 43 H 2.136478 7.999742 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022570 46 H 4.247107 7.425423 6.268185 2.647003 3.063004 47 H 4.426435 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887868 5.748527 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312331 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302778 4.960081 4.306718 0.000000 40 H 4.763973 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804988 10.087246 7.326263 5.427376 42 H 11.096040 12.249675 13.922762 11.569305 9.486824 43 H 9.734051 11.176898 13.144238 11.544606 9.236350 44 H 6.031462 7.107704 9.061892 8.306682 6.113727 45 H 4.832182 5.528412 7.345204 6.678909 4.606634 46 H 5.807444 6.876695 8.453533 6.377393 4.041547 47 H 5.372296 6.965103 8.864927 7.545359 5.158028 48 H 6.703050 8.112080 9.924215 8.087384 5.702740 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481227 5.994778 4.537598 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494567 6.391083 6.054789 4.766833 4.410028 47 H 4.896181 6.870491 5.981922 4.905976 4.824389 48 H 3.557189 5.128727 4.539435 4.414294 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845492687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000015 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3617 3371. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2211 1155. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000016 0.000000616 0.000000270 2 9 0.000000272 0.000001066 0.000000619 3 9 -0.000000377 0.000000426 -0.000000065 4 8 -0.000000122 0.000000010 -0.000000211 5 7 0.000000650 -0.000000144 0.000000276 6 7 0.000000710 -0.000000581 0.000000350 7 7 0.000000874 -0.000000512 0.000000438 8 7 -0.000000169 0.000000012 -0.000000144 9 7 -0.000000403 -0.000002012 -0.000001076 10 6 0.000000855 -0.000000693 0.000000213 11 6 0.000000840 0.000000048 0.000000591 12 6 0.000000468 0.000000131 0.000000341 13 6 0.000000070 0.000000361 0.000000179 14 6 -0.000000167 0.000000571 0.000000153 15 6 -0.000000560 0.000000783 -0.000000033 16 6 -0.000000157 0.000000395 0.000000046 17 6 -0.000000056 0.000000227 -0.000000008 18 6 -0.000000169 -0.000000097 -0.000000034 19 6 -0.000000547 -0.000001561 -0.000001088 20 6 -0.000000188 -0.000000490 -0.000000332 21 6 -0.000000063 -0.000000670 -0.000000329 22 6 0.000000012 -0.000001110 -0.000000580 23 6 -0.000000279 -0.000001306 -0.000000654 24 6 -0.000000490 -0.000001111 -0.000000635 25 6 -0.000000350 -0.000000755 -0.000000532 26 6 0.000000046 0.000000518 0.000000267 27 6 -0.000000138 0.000000365 0.000000027 28 6 -0.000000211 0.000000584 0.000000101 29 6 -0.000000043 0.000000930 0.000000352 30 6 0.000000131 0.000001079 0.000000500 31 6 0.000000107 0.000000923 0.000000419 32 1 0.000000928 -0.000001057 0.000000192 33 1 0.000000854 0.000000203 0.000000688 34 1 -0.000000147 -0.000000160 -0.000000095 35 1 -0.000000031 0.000000883 0.000000346 36 1 0.000000012 0.000000176 0.000000073 37 1 0.000000071 -0.000000489 -0.000000160 38 1 -0.000000037 -0.000001170 -0.000000525 39 1 -0.000000612 -0.000001275 -0.000000916 40 1 -0.000000496 -0.000000591 -0.000000583 41 1 -0.000000271 0.000000099 -0.000000129 42 1 -0.000000085 0.000001067 0.000000393 43 1 0.000000221 0.000001357 0.000000710 44 1 0.000000588 0.000000430 0.000000565 45 1 0.000000477 0.000000052 0.000000369 46 1 -0.000000703 0.000000526 -0.000000263 47 1 -0.000000704 0.000000973 -0.000000074 48 1 -0.000000595 0.000000971 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002012 RMS 0.000000585 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 0.000000038 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= 1.09D-11 DEPred=-5.93D-12 R=-1.84D+00 Trust test=-1.84D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.72787677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11187 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 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0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.143749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979009 6.698543 2 9 0 -1.994852 10.816556 2.790161 3 9 0 2.389859 9.347520 -0.042765 4 8 0 1.083862 8.428603 4.478995 5 7 0 1.111217 11.213434 5.091374 6 7 0 2.123746 10.940269 5.942233 7 7 0 2.684204 12.647515 4.567206 8 7 0 -0.489079 7.380160 6.492150 9 7 0 3.766015 4.200579 11.973166 10 6 0 3.039603 11.825021 5.587922 11 6 0 1.462959 12.228918 4.281330 12 6 0 -0.109881 10.438919 5.113596 13 6 0 -0.053385 9.196318 4.181822 14 6 0 -1.352371 8.343989 4.379153 15 6 0 -1.368974 7.118751 3.455542 16 6 0 -1.474969 7.895317 5.809768 17 6 0 -2.183589 7.277625 8.053903 18 6 0 -0.863878 7.030630 7.772013 19 6 0 2.981155 4.682667 11.262832 20 6 0 0.123824 6.434240 8.682000 21 6 0 -0.110425 6.363706 10.063710 22 6 0 0.820136 5.787989 10.913046 23 6 0 2.016448 5.274525 10.390345 24 6 0 2.266067 5.346405 9.012742 25 6 0 1.325716 5.921524 8.172206 26 6 0 0.070947 9.646302 2.730035 27 6 0 1.187496 9.285902 1.973626 28 6 0 1.301717 9.710972 0.658688 29 6 0 0.337331 10.494437 0.043746 30 6 0 -0.781225 10.861125 0.785601 31 6 0 -0.893294 10.436209 2.099750 32 1 0 3.996167 11.881745 6.090245 33 1 0 0.807128 12.628788 3.520625 34 1 0 0.900369 7.982358 5.329518 35 1 0 -2.211013 8.978546 4.143417 36 1 0 -2.733786 7.069902 8.960447 37 1 0 -1.020514 6.777280 10.485575 38 1 0 0.631012 5.740874 11.980036 39 1 0 3.191123 4.949407 8.608504 40 1 0 1.514293 5.970383 7.105659 41 1 0 1.960589 8.673586 2.420557 42 1 0 0.460212 10.807777 -0.986852 43 1 0 -1.568147 11.472150 0.357355 44 1 0 -0.941389 11.088179 4.835032 45 1 0 -0.252760 10.114974 6.145854 46 1 0 -0.488800 6.497079 3.635187 47 1 0 -2.263933 6.518197 3.637240 48 1 0 -1.370863 7.426653 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926371 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446423 3.885969 5.610343 2.851497 0.000000 6 N 5.936392 5.187843 6.199022 3.087213 1.350480 7 N 7.632554 5.329528 5.677010 4.513102 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383733 9 N 9.349359 12.699855 13.144102 9.012920 10.177778 10 C 7.217040 5.847239 6.185856 4.073118 2.083091 11 C 6.596609 4.021792 5.278200 3.824287 1.345771 12 C 4.088686 3.015638 5.833345 2.422624 1.446184 13 C 4.036795 2.886379 4.882565 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715611 3.808965 5.597712 2.963035 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267827 17 C 1.714705 6.345599 9.526643 4.978047 5.926459 18 C 2.543279 6.358552 8.776420 4.073326 5.346277 19 C 8.189045 11.583238 12.244469 7.978233 9.177935 20 C 3.982949 7.642463 9.473312 4.750201 6.058733 21 C 4.699424 8.734040 10.830300 6.072821 7.052404 22 C 6.073968 9.959513 11.626009 6.959842 7.963169 23 C 6.764814 10.225821 11.206182 6.764760 8.010567 24 C 6.297194 9.316571 9.900832 5.608246 7.150723 25 C 4.981851 7.997119 8.964129 4.470318 6.127141 26 C 5.267683 2.375001 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684270 29 C 7.843590 3.617407 2.352822 4.949385 5.156976 30 C 6.931105 2.343744 3.610120 4.799674 4.716475 31 C 5.610746 1.354533 4.068748 3.687877 3.684014 32 H 8.004072 6.922246 6.827616 4.796022 3.125272 33 H 6.778774 3.415970 5.096028 4.317014 2.136106 34 H 4.101052 4.781560 5.739658 0.977851 3.246694 35 H 2.845503 2.292663 6.231234 3.357268 4.114676 36 H 2.448743 7.256436 10.606465 6.041847 6.850009 37 H 4.423625 8.745541 11.361458 6.575277 7.302134 38 H 6.770361 10.821807 12.674746 7.980888 8.810969 39 H 7.122468 9.755556 9.738063 5.796395 7.478920 40 H 4.926278 7.377195 7.954348 3.623187 5.631110 41 H 6.561192 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993738 6.126434 43 H 7.373268 2.555470 4.509985 5.769250 5.445811 44 H 4.151667 2.316260 6.157922 3.361807 2.072339 45 H 3.496624 3.845488 6.772845 2.721915 2.044254 46 H 4.208794 4.651897 5.471657 2.629841 5.188886 47 H 3.463761 4.389286 6.573072 3.945369 5.962498 48 H 4.611297 3.468072 4.882078 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450128 6.443614 0.000000 9 N 9.191987 11.285801 7.632634 0.000000 10 C 1.321785 1.358185 5.746826 9.971516 0.000000 11 C 2.203600 1.322266 5.675264 11.354410 2.087132 12 C 2.434560 3.603242 3.376419 10.049536 3.473545 13 C 3.298532 4.421955 2.970837 10.012506 4.295785 14 C 4.611646 5.903359 2.477700 10.051605 5.733074 15 C 5.743407 6.944875 3.172308 10.365026 6.792022 16 C 4.715934 6.436309 1.304995 8.894183 5.989419 17 C 6.035499 8.042897 2.306719 7.760582 7.351299 18 C 5.249692 7.376251 1.378657 6.862565 6.556950 19 C 8.258421 10.409534 6.486787 1.163181 9.122568 20 C 5.640063 7.879840 2.462896 5.393197 6.865538 21 C 6.551567 8.803850 3.732640 4.832384 7.731838 22 C 7.276976 9.528774 4.877845 3.510261 8.350373 23 C 7.204017 9.418908 5.089920 2.592233 8.186520 24 C 6.382758 8.558262 4.252102 3.510964 7.368868 25 C 5.549544 7.751160 2.871182 4.833633 6.668374 26 C 4.025736 4.383103 4.427475 11.346581 4.661250 27 C 4.400379 4.501915 5.182645 11.510868 4.789630 28 C 5.486597 5.080459 6.532144 12.823986 5.637978 29 C 6.179174 5.532201 7.208577 13.916881 6.309565 30 C 5.919119 5.431475 6.690827 13.791370 6.212093 31 C 4.911342 4.876136 5.366191 12.572852 5.437262 32 H 2.101011 2.151116 6.367356 9.677915 1.081925 33 H 3.232455 2.149209 6.169134 12.297772 3.147015 34 H 3.259034 5.052413 1.909168 8.164058 4.405581 35 H 5.086672 6.132217 3.322114 10.948005 6.144752 36 H 6.905430 8.931122 3.350740 7.717312 8.204699 37 H 6.918006 9.122045 4.073492 5.635883 8.121037 38 H 8.106604 10.337666 5.835988 3.492965 9.147528 39 H 6.643697 8.709186 4.891973 3.494596 7.511387 40 H 5.140502 7.238545 2.525344 5.647573 6.237538 41 H 4.191261 4.574258 4.924601 10.701388 4.596522 42 H 7.127209 6.259260 8.281617 14.917958 7.135523 43 H 6.715939 6.098100 7.452817 14.705649 6.979592 44 H 3.262334 3.955778 4.086567 10.979601 4.118018 45 H 2.523956 4.187081 2.766763 9.224326 3.751693 46 H 5.647105 6.983157 2.990329 9.638426 6.682048 47 H 6.642246 7.932051 3.470388 10.546056 7.752098 48 H 6.087268 6.954636 4.179377 11.327151 6.993952 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392030 1.554173 0.000000 14 C 4.798784 2.543997 1.566132 0.000000 15 C 5.900472 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969517 2.522640 1.504326 2.481265 17 C 7.214216 4.789515 4.817901 3.915590 4.672662 18 C 6.679912 4.387724 4.270430 3.670836 4.346816 19 C 10.391929 8.972294 8.928728 8.920189 9.263472 20 C 7.398478 5.368946 5.283189 4.933639 5.478400 21 C 8.385235 6.411786 6.528672 6.146393 6.769189 22 C 9.267062 7.491976 7.595336 7.344704 7.885271 23 C 9.273078 7.683510 7.629576 7.543539 7.934339 24 C 8.390484 6.839750 6.598446 6.599148 6.872933 25 C 7.412217 5.641179 5.343160 5.237150 5.562520 26 C 3.318753 2.518393 1.525001 2.538000 2.998040 27 C 3.750029 3.587763 2.534549 3.622800 3.664444 28 C 4.414701 4.729557 3.809677 4.770187 4.655597 29 C 4.715144 5.089838 4.354474 5.125941 5.093828 30 C 4.373482 4.400056 3.851707 4.424454 4.634587 31 C 3.677639 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220390 6.637049 7.642808 33 H 1.081057 2.859019 3.599933 4.874424 5.924539 34 H 4.410042 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131558 5.747470 5.877197 4.951753 5.671779 37 H 8.624422 6.564680 6.820879 6.312932 7.046943 38 H 10.102322 8.352757 8.556906 8.275472 8.863717 39 H 8.643046 7.296969 6.939639 7.074881 7.214815 40 H 6.866493 5.155005 4.627429 4.613633 4.791173 41 H 4.043574 3.828277 2.726058 3.862698 3.817682 42 H 5.547872 6.138120 5.438361 6.176546 6.057202 43 H 5.015764 5.080938 4.701113 5.099687 5.347010 44 H 2.718227 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089404 4.226982 2.788241 2.170327 1.092454 47 H 6.849591 4.710798 3.515027 2.171380 1.092991 48 H 5.882599 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429052 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486885 3.718496 1.402609 26 C 3.865302 6.247971 5.756490 10.291531 6.763581 27 C 4.872210 7.236516 6.551006 10.521233 7.366523 28 C 6.127007 8.529815 7.904013 11.855473 8.746310 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875334 8.224130 7.968028 12.731898 9.097777 31 C 4.534172 6.862467 6.616147 11.492462 7.770219 32 H 6.775220 7.952563 7.069774 8.922591 7.168511 33 H 5.731832 7.624300 7.225368 11.305265 8.091918 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829048 2.741554 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408585 40 H 3.784230 4.035143 2.687722 4.592601 2.152538 41 H 4.888304 7.131445 6.270168 9.754734 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786903 8.671807 13.628010 9.876387 44 H 3.380708 5.140478 5.009547 9.886028 6.131312 45 H 2.556096 3.926742 3.539920 8.133366 4.485717 46 H 2.767021 4.796521 4.187922 8.574010 5.084248 47 H 2.690502 4.482198 4.395348 9.435559 5.581938 48 H 3.436352 5.706919 5.403330 10.241738 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036860 9.077970 9.032040 7.923388 6.713095 27 C 8.699039 9.606434 9.360527 8.138311 7.054115 28 C 10.082300 10.989703 10.719050 9.474684 8.415072 29 C 10.847262 11.854342 11.709783 10.519750 9.378715 30 C 10.332476 11.439677 11.458105 10.362624 9.132404 31 C 8.979022 10.110192 10.190365 9.147521 7.885500 32 H 7.943631 8.395263 8.128069 7.365114 6.854933 33 H 9.105225 10.071971 10.136108 9.237151 8.178847 34 H 5.104343 5.999790 5.847218 4.730700 3.536783 35 H 6.804390 8.074367 8.403291 7.546325 6.171303 36 H 2.932222 4.252799 5.275671 5.288828 4.291812 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248784 9.041553 8.664540 7.390559 6.407682 42 H 11.924358 12.920348 12.746739 11.536012 10.416953 43 H 11.065011 12.224410 12.325614 11.275712 10.012781 44 H 7.095789 8.254528 8.567897 7.791598 6.555213 45 H 5.426036 6.526870 6.826050 6.107601 4.917593 46 H 6.441029 7.428549 7.307739 6.150727 4.920190 47 H 6.779452 7.936122 8.091526 7.126712 5.814423 48 H 7.832111 8.935128 8.935180 7.822338 6.540122 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629882 5.619038 6.440041 7.202212 7.211407 33 H 3.172100 3.703076 4.116910 4.106683 3.623238 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302218 8.312807 9.601027 10.033282 9.220302 37 H 8.340922 9.144494 10.515085 11.166593 10.527324 38 H 10.056269 10.630387 12.016007 12.851366 12.390591 39 H 8.145718 8.175653 9.457374 10.594647 10.579497 40 H 5.894211 6.118597 7.456583 8.468938 8.314559 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936605 4.994404 4.058953 45 H 3.462985 4.491012 5.717395 6.142306 5.437677 46 H 3.324188 3.653531 4.732294 5.436894 5.220207 47 H 4.007458 4.726538 5.637325 5.957370 5.402896 48 H 2.666446 3.192166 3.926551 4.232582 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474601 0.000000 33 H 3.117326 4.163051 0.000000 34 H 4.435089 5.036654 4.986993 0.000000 35 H 2.835091 7.123748 4.777165 3.475619 0.000000 36 H 7.860572 8.756949 8.545815 5.217595 5.207686 37 H 9.150192 8.398904 9.278522 5.632667 6.818052 38 H 11.044896 9.150093 10.910363 7.023261 8.942719 39 H 9.441999 7.419368 9.515400 5.019770 8.084184 40 H 7.127356 6.491145 7.595190 2.753112 5.630438 41 H 3.369629 5.282279 4.264298 3.172368 4.523660 42 H 3.390745 7.983839 4.873784 6.933488 6.066398 43 H 2.136478 7.999712 4.121410 6.557029 4.578821 44 H 2.812320 5.156042 2.675529 3.644545 2.557504 45 H 4.109068 4.601951 3.786087 2.558156 3.022578 46 H 4.247109 7.425420 6.268207 2.646999 3.063004 47 H 4.426437 8.600798 6.839907 3.875613 2.512435 48 H 3.062675 7.887857 5.748544 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312346 0.000000 38 H 4.712335 2.456641 0.000000 39 H 6.302770 4.960081 4.306718 0.000000 40 H 4.763964 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804969 10.087230 7.326282 5.427400 42 H 11.096039 12.249655 13.922746 11.569322 9.486844 43 H 9.734048 11.176876 13.144220 11.544621 9.236368 44 H 6.031441 7.107655 9.061853 8.306700 6.113751 45 H 4.832172 5.528366 7.345167 6.678926 4.606662 46 H 5.807450 6.876703 8.453539 6.377381 4.041530 47 H 5.372305 6.965121 8.864941 7.545343 5.158006 48 H 6.703055 8.112084 9.924219 8.087376 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994784 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494570 6.391087 6.054792 4.766830 4.410026 47 H 4.896182 6.870494 5.981924 4.905972 4.824393 48 H 3.557189 5.128730 4.539438 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845347425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000023 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2863 2403. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3641 726. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000029 0.000000649 0.000000207 2 9 0.000000362 0.000001034 0.000000644 3 9 -0.000000338 0.000000408 -0.000000080 4 8 -0.000000125 -0.000000057 0.000000048 5 7 0.000000698 -0.000000055 0.000000503 6 7 0.000000593 -0.000000549 0.000000095 7 7 0.000001023 -0.000000375 0.000000499 8 7 -0.000000163 0.000000043 -0.000000058 9 7 -0.000000405 -0.000002003 -0.000001075 10 6 0.000000876 -0.000000706 0.000000355 11 6 0.000000770 -0.000000254 0.000000387 12 6 0.000000423 0.000000237 0.000000411 13 6 -0.000000018 0.000000252 0.000000121 14 6 -0.000000143 0.000000660 0.000000130 15 6 -0.000000583 0.000000778 -0.000000101 16 6 -0.000000177 0.000000441 0.000000113 17 6 -0.000000021 0.000000170 0.000000100 18 6 -0.000000106 -0.000000097 -0.000000213 19 6 -0.000000346 -0.000001697 -0.000000898 20 6 -0.000000212 -0.000000502 -0.000000380 21 6 -0.000000082 -0.000000685 -0.000000274 22 6 -0.000000247 -0.000001018 -0.000000469 23 6 -0.000000277 -0.000001289 -0.000000772 24 6 -0.000000398 -0.000001103 -0.000000788 25 6 -0.000000404 -0.000000684 -0.000000573 26 6 -0.000000030 0.000000549 0.000000164 27 6 -0.000000206 0.000000398 0.000000072 28 6 -0.000000178 0.000000575 0.000000100 29 6 -0.000000073 0.000000919 0.000000322 30 6 0.000000080 0.000001097 0.000000547 31 6 0.000000166 0.000000860 0.000000500 32 1 0.000000935 -0.000001033 0.000000216 33 1 0.000000859 0.000000215 0.000000649 34 1 -0.000000154 -0.000000075 -0.000000223 35 1 -0.000000006 0.000000861 0.000000344 36 1 -0.000000043 0.000000191 0.000000067 37 1 0.000000076 -0.000000543 -0.000000160 38 1 -0.000000043 -0.000001206 -0.000000504 39 1 -0.000000576 -0.000001259 -0.000000919 40 1 -0.000000467 -0.000000582 -0.000000537 41 1 -0.000000286 0.000000114 -0.000000157 42 1 -0.000000088 0.000001084 0.000000361 43 1 0.000000227 0.000001366 0.000000691 44 1 0.000000599 0.000000427 0.000000593 45 1 0.000000480 0.000000002 0.000000290 46 1 -0.000000709 0.000000518 -0.000000262 47 1 -0.000000693 0.000000981 -0.000000077 48 1 -0.000000597 0.000000942 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002003 RMS 0.000000585 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 0.000000034 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= -1.64D-11 DEPred=-1.14D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.30581376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726748D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 -0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00000 -0.00000 3.11677 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13262 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0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.498250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979011 6.698545 2 9 0 -1.994854 10.816559 2.790160 3 9 0 2.389848 9.347510 -0.042772 4 8 0 1.083860 8.428609 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123736 10.940274 5.942253 7 7 0 2.684229 12.647492 4.567206 8 7 0 -0.489078 7.380168 6.492153 9 7 0 3.766020 4.200582 11.973165 10 6 0 3.039605 11.825013 5.587942 11 6 0 1.462986 12.228898 4.281317 12 6 0 -0.109882 10.438926 5.113591 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368980 7.118756 3.455545 16 6 0 -1.474969 7.895324 5.809772 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981159 4.682670 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363677 10.063707 22 6 0 0.820124 5.787961 10.913042 23 6 0 2.016451 5.274528 10.390344 24 6 0 2.266084 5.346437 9.012746 25 6 0 1.325731 5.921556 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187490 9.285899 1.973622 28 6 0 1.301709 9.710966 0.658683 29 6 0 0.337323 10.494430 0.043741 30 6 0 -0.781231 10.861122 0.785597 31 6 0 -0.893298 10.436210 2.099747 32 1 0 3.996162 11.881738 6.090280 33 1 0 0.807170 12.628760 3.520593 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069900 8.960447 37 1 0 -1.020538 6.777226 10.485571 38 1 0 0.630990 5.740823 11.980029 39 1 0 3.191151 4.949463 8.608509 40 1 0 1.514319 5.970437 7.105667 41 1 0 1.960582 8.673583 2.420552 42 1 0 0.460202 10.807768 -0.986858 43 1 0 -1.568153 11.472147 0.357351 44 1 0 -0.941384 11.088191 4.835022 45 1 0 -0.252767 10.114985 6.145849 46 1 0 -0.488806 6.497083 3.635190 47 1 0 -2.263939 6.518204 3.637247 48 1 0 -1.370871 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795453 0.000000 5 N 5.446426 3.885975 5.610348 2.851490 0.000000 6 N 5.936383 5.187849 6.199051 3.087219 1.350480 7 N 7.632558 5.329543 5.677010 4.513084 2.192174 8 N 2.556075 5.270758 7.407016 2.761551 4.383727 9 N 9.349360 12.699858 13.144103 9.012922 10.177774 10 C 7.217034 5.847251 6.185883 4.073114 2.083091 11 C 6.596619 4.021804 5.278183 3.824266 1.345771 12 C 4.088693 3.015635 5.833345 2.422624 1.446184 13 C 4.036797 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848407 15 C 3.715607 3.808963 5.597710 2.963037 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267825 17 C 1.714705 6.345603 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244470 7.978234 9.177931 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734052 10.830309 6.072832 7.052423 22 C 6.073968 9.959524 11.626018 6.959851 7.963184 23 C 6.764815 10.225824 11.206182 6.764761 8.010563 24 C 6.297196 9.316565 9.900824 5.608237 7.150699 25 C 4.981853 7.997112 8.964120 4.470308 6.127115 26 C 5.267685 2.375001 3.626988 2.359588 3.018943 27 C 6.424918 3.624495 2.348469 2.650016 3.666276 28 C 7.595265 4.078340 1.344689 4.035677 4.684276 29 C 7.843591 3.617407 2.352822 4.949386 5.156984 30 C 6.931106 2.343744 3.610120 4.799675 4.716483 31 C 5.610748 1.354533 4.068748 3.687877 3.684021 32 H 8.004061 6.922259 6.827656 4.796023 3.125272 33 H 6.778794 3.415984 5.095983 4.316985 2.136106 34 H 4.101050 4.781558 5.739659 0.977851 3.246686 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850014 37 H 4.423624 8.745562 11.361475 6.575295 7.302171 38 H 6.770360 10.821823 12.674759 7.980901 8.810996 39 H 7.122470 9.755544 9.738047 5.796379 7.478881 40 H 4.926281 7.377180 7.954329 3.623162 5.631063 41 H 6.561191 4.513804 2.589675 2.250743 3.782266 42 H 8.877062 4.504802 2.597535 5.993739 6.126442 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151683 2.316256 6.157918 3.361806 2.072340 45 H 3.496625 3.845481 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188885 47 H 3.463754 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468070 4.882076 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443602 0.000000 9 N 9.191977 11.285778 7.632635 0.000000 10 C 1.321785 1.358185 5.746812 9.971494 0.000000 11 C 2.203600 1.322266 5.675256 11.354398 2.087132 12 C 2.434560 3.603242 3.376422 10.049543 3.473545 13 C 3.298539 4.421950 2.970838 10.012509 4.295788 14 C 4.611646 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944870 3.172309 10.365028 6.792024 16 C 4.715925 6.436303 1.304995 8.894184 5.989411 17 C 6.035488 8.042897 2.306719 7.760583 7.351290 18 C 5.249681 7.376243 1.378657 6.862565 6.556937 19 C 8.258410 10.409513 6.486788 1.163181 9.122546 20 C 5.640052 7.879828 2.462897 5.393198 6.865521 21 C 6.551576 8.803863 3.732643 4.832384 7.731845 22 C 7.276982 9.528782 4.877848 3.510261 8.350376 23 C 7.204006 9.418889 5.089921 2.592233 8.186499 24 C 6.382726 8.558216 4.252101 3.510965 7.368823 25 C 5.549509 7.751116 2.871180 4.833634 6.668329 26 C 4.025753 4.383106 4.427476 11.346584 4.661264 27 C 4.400403 4.501913 5.182645 11.510870 4.789649 28 C 5.486624 5.080463 6.532144 12.823988 5.638003 29 C 6.179199 5.532213 7.208577 13.916883 6.309592 30 C 5.919138 5.431491 6.690827 13.791373 6.212116 31 C 4.911357 4.876148 5.366192 12.572855 5.437279 32 H 2.101011 2.151116 6.367340 9.677885 1.081925 33 H 3.232455 2.149209 6.169129 12.297762 3.147015 34 H 3.259033 5.052394 1.909166 8.164060 4.405571 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905419 8.931125 3.350740 7.717315 8.204690 37 H 6.918032 9.122081 4.073497 5.635882 8.121064 38 H 8.106622 10.337689 5.835991 3.492965 9.147545 39 H 6.643651 8.709118 4.891970 3.494597 7.511323 40 H 5.140447 7.238476 2.525339 5.647573 6.237470 41 H 4.191286 4.574247 4.924600 10.701390 4.596537 42 H 7.127235 6.259273 8.281617 14.917960 7.135552 43 H 6.715956 6.098120 7.452817 14.705652 6.979615 44 H 3.262331 3.955783 4.086575 10.979612 4.118018 45 H 2.523949 4.187081 2.766766 9.224338 3.751688 46 H 5.647111 6.983147 2.990330 9.638428 6.682048 47 H 6.642247 7.932047 3.470389 10.546056 7.752097 48 H 6.087277 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391918 8.972301 8.928732 8.920191 9.263473 20 C 7.398474 5.368954 5.283192 4.933639 5.478399 21 C 8.385255 6.411810 6.528684 6.146396 6.769185 22 C 9.267077 7.491998 7.595347 7.344708 7.885268 23 C 9.273069 7.683517 7.629579 7.543540 7.934340 24 C 8.390450 6.839742 6.598439 6.599147 6.872938 25 C 7.412183 5.641168 5.343152 5.237148 5.562525 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750013 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715140 5.089838 4.354474 5.125940 5.093825 30 C 4.373486 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114001 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220395 6.637048 7.642812 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410023 2.664943 1.923682 2.471600 3.067171 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624464 6.564718 6.820900 6.312939 7.046936 38 H 10.102352 8.352787 8.556922 8.275477 8.863712 39 H 8.642992 7.296950 6.939626 7.074877 7.214822 40 H 6.866434 5.154977 4.627409 4.613628 4.791183 41 H 4.043552 3.828278 2.726059 3.862697 3.817680 42 H 5.547869 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732535 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429052 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763583 27 C 4.872210 7.236517 6.551007 10.521234 7.366524 28 C 6.127006 8.529815 7.904014 11.855474 8.746311 29 C 6.579275 8.992528 8.553770 12.908695 9.547264 30 C 5.875335 8.224132 7.968030 12.731900 9.097779 31 C 4.534173 6.862470 6.616149 11.492465 7.770222 32 H 6.775209 7.952547 7.069755 8.922561 7.168488 33 H 5.731834 7.624316 7.225373 11.305257 8.091918 34 H 2.424962 4.174892 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187382 5.883515 4.634031 2.675948 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270168 9.754735 6.898845 42 H 7.643389 10.059171 9.630046 13.925765 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380717 5.140495 5.009561 9.886039 6.131326 45 H 2.556095 3.926750 3.539929 8.133377 4.485728 46 H 2.767021 4.796517 4.187920 8.574011 5.084247 47 H 2.690501 4.482191 4.395345 9.435559 5.581936 48 H 3.436352 5.706915 5.403329 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360528 8.138304 7.054106 28 C 10.082310 10.989712 10.719052 9.474676 8.415064 29 C 10.847273 11.854352 11.709785 10.519743 9.378707 30 C 10.332487 11.439687 11.458108 10.362618 9.132396 31 C 8.979033 10.110203 10.190368 9.147515 7.885493 32 H 7.943631 8.395259 8.128040 7.365062 6.854882 33 H 9.105251 10.071991 10.136102 9.237120 8.178816 34 H 5.104352 5.999798 5.847220 4.730693 3.536773 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664542 7.390551 6.407672 42 H 11.924368 12.920357 12.746740 11.536005 10.416945 43 H 11.065023 12.224420 12.325616 11.275706 10.012775 44 H 7.095819 8.254555 8.567909 7.791595 6.555208 45 H 5.426064 6.526895 6.826061 6.107598 4.917585 46 H 6.441024 7.428545 7.307740 6.150732 4.920196 47 H 6.779442 7.936113 8.091526 7.126719 5.814431 48 H 7.832108 8.935126 8.935181 7.822342 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629901 5.619065 6.440076 7.202247 7.211436 33 H 3.172077 3.703037 4.116871 4.106656 3.623226 34 H 3.195929 3.611604 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106498 36 H 7.302220 8.312808 9.601028 10.033283 9.220304 37 H 8.340942 9.144512 10.515103 11.166611 10.527344 38 H 10.056285 10.630402 12.016022 12.851381 12.390607 39 H 8.145704 8.175638 9.457359 10.594633 10.579484 40 H 5.894192 6.118577 7.456565 8.468921 8.314543 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995994 4.936600 4.994399 4.058947 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653529 4.732291 5.436891 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402895 48 H 2.666445 3.192164 3.926549 4.232580 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474622 0.000000 33 H 3.117319 4.163052 0.000000 34 H 4.435089 5.036646 4.986971 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860575 8.756932 8.545836 5.217595 5.207685 37 H 9.150213 8.398923 9.278571 5.632682 6.818060 38 H 11.044912 9.150102 10.910398 7.023272 8.942724 39 H 9.441985 7.419296 9.515348 5.019757 8.084180 40 H 7.127340 6.491073 7.595135 2.753088 5.630433 41 H 3.369629 5.282304 4.264255 3.172369 4.523660 42 H 3.390745 7.983878 4.873758 6.933489 6.066398 43 H 2.136478 7.999740 4.121410 6.557029 4.578821 44 H 2.812316 5.156040 2.675541 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022571 46 H 4.247107 7.425424 6.268186 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887868 5.748528 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087244 7.326266 5.427379 42 H 11.096040 12.249673 13.922761 11.569308 9.486827 43 H 9.734050 11.176896 13.144236 11.544608 9.236352 44 H 6.031459 7.107699 9.061889 8.306685 6.113731 45 H 4.832180 5.528408 7.345201 6.678913 4.606638 46 H 5.807445 6.876695 8.453532 6.377391 4.041544 47 H 5.372297 6.965104 8.864928 7.545356 5.158024 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994778 4.537598 0.000000 45 H 4.566661 7.201652 6.089240 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766833 4.410028 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738709 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845348762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000022 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1350 736. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 0.000000598 0.000000309 2 9 0.000000246 0.000001075 0.000000633 3 9 -0.000000399 0.000000433 -0.000000047 4 8 -0.000000099 0.000000008 -0.000000247 5 7 0.000000507 -0.000000163 0.000000187 6 7 0.000000840 -0.000000609 0.000000484 7 7 0.000000789 -0.000000602 0.000000461 8 7 -0.000000111 -0.000000022 -0.000000118 9 7 -0.000000477 -0.000001967 -0.000001143 10 6 0.000000850 -0.000000624 0.000000131 11 6 0.000001026 0.000000177 0.000000610 12 6 0.000000436 0.000000061 0.000000322 13 6 0.000000095 0.000000362 0.000000217 14 6 -0.000000156 0.000000563 0.000000143 15 6 -0.000000559 0.000000783 -0.000000026 16 6 -0.000000214 0.000000414 0.000000009 17 6 -0.000000040 0.000000229 -0.000000034 18 6 -0.000000225 -0.000000099 0.000000035 19 6 -0.000000204 -0.000001771 -0.000000781 20 6 -0.000000194 -0.000000484 -0.000000320 21 6 -0.000000075 -0.000000653 -0.000000421 22 6 -0.000000172 -0.000001027 -0.000000525 23 6 -0.000000414 -0.000001227 -0.000000753 24 6 -0.000000468 -0.000001093 -0.000000854 25 6 -0.000000417 -0.000000724 -0.000000526 26 6 0.000000037 0.000000517 0.000000297 27 6 -0.000000081 0.000000348 -0.000000025 28 6 -0.000000228 0.000000602 0.000000071 29 6 -0.000000037 0.000000921 0.000000381 30 6 0.000000167 0.000001069 0.000000470 31 6 0.000000070 0.000000962 0.000000368 32 1 0.000000893 -0.000001069 0.000000179 33 1 0.000000837 0.000000192 0.000000688 34 1 -0.000000161 -0.000000170 -0.000000071 35 1 -0.000000038 0.000000898 0.000000343 36 1 0.000000033 0.000000183 0.000000046 37 1 0.000000094 -0.000000496 -0.000000156 38 1 -0.000000011 -0.000001186 -0.000000484 39 1 -0.000000570 -0.000001298 -0.000000897 40 1 -0.000000486 -0.000000596 -0.000000577 41 1 -0.000000268 0.000000094 -0.000000117 42 1 -0.000000086 0.000001062 0.000000408 43 1 0.000000223 0.000001352 0.000000719 44 1 0.000000575 0.000000449 0.000000553 45 1 0.000000475 0.000000052 0.000000403 46 1 -0.000000695 0.000000526 -0.000000259 47 1 -0.000000707 0.000000974 -0.000000071 48 1 -0.000000595 0.000000978 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001967 RMS 0.000000588 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 0.000000047 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= 7.28D-12 DEPred=-9.50D-12 R=-7.66D-01 Trust test=-7.66D-01 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-3.53156323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11187 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.369417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979011 6.698543 2 9 0 -1.994851 10.816555 2.790161 3 9 0 2.389861 9.347522 -0.042764 4 8 0 1.083863 8.428603 4.478996 5 7 0 1.111215 11.213436 5.091373 6 7 0 2.123747 10.940271 5.942229 7 7 0 2.684198 12.647522 4.567205 8 7 0 -0.489078 7.380158 6.492149 9 7 0 3.766014 4.200574 11.973166 10 6 0 3.039601 11.825026 5.587918 11 6 0 1.462953 12.228922 4.281331 12 6 0 -0.109882 10.438918 5.113596 13 6 0 -0.053384 9.196317 4.181822 14 6 0 -1.352370 8.343988 4.379152 15 6 0 -1.368971 7.118749 3.455542 16 6 0 -1.474969 7.895316 5.809768 17 6 0 -2.183588 7.277627 8.053904 18 6 0 -0.863878 7.030630 7.772013 19 6 0 2.981154 4.682663 11.262832 20 6 0 0.123823 6.434239 8.682000 21 6 0 -0.110422 6.363711 10.063711 22 6 0 0.820138 5.787994 10.913047 23 6 0 2.016447 5.274522 10.390345 24 6 0 2.266063 5.346396 9.012741 25 6 0 1.325712 5.921516 8.172205 26 6 0 0.070948 9.646302 2.730035 27 6 0 1.187497 9.285902 1.973627 28 6 0 1.301719 9.710973 0.658689 29 6 0 0.337333 10.494437 0.043747 30 6 0 -0.781224 10.861125 0.785602 31 6 0 -0.893293 10.436209 2.099750 32 1 0 3.996167 11.881750 6.090239 33 1 0 0.807119 12.628793 3.520628 34 1 0 0.900370 7.982357 5.329518 35 1 0 -2.211012 8.978544 4.143416 36 1 0 -2.733785 7.069905 8.960447 37 1 0 -1.020508 6.777292 10.485577 38 1 0 0.631017 5.740885 11.980037 39 1 0 3.191116 4.949392 8.608502 40 1 0 1.514287 5.970370 7.105658 41 1 0 1.960590 8.673587 2.420558 42 1 0 0.460214 10.807779 -0.986851 43 1 0 -1.568146 11.472150 0.357356 44 1 0 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6.345598 9.526643 4.978047 5.926458 18 C 2.543279 6.358551 8.776420 4.073326 5.346278 19 C 8.189045 11.583238 12.244470 7.978234 9.177939 20 C 3.982949 7.642463 9.473313 4.750201 6.058735 21 C 4.699425 8.734037 10.830299 6.072819 7.052401 22 C 6.073968 9.959511 11.626008 6.959840 7.963167 23 C 6.764814 10.225821 11.206182 6.764760 8.010570 24 C 6.297194 9.316573 9.900834 5.608248 7.150731 25 C 4.981851 7.997121 8.964131 4.470321 6.127149 26 C 5.267683 2.375002 3.626988 2.359587 3.018937 27 C 6.424918 3.624495 2.348469 2.650014 3.666271 28 C 7.595265 4.078340 1.344689 4.035675 4.684268 29 C 7.843590 3.617407 2.352822 4.949385 5.156974 30 C 6.931104 2.343744 3.610120 4.799674 4.716473 31 C 5.610745 1.354533 4.068748 3.687877 3.684012 32 H 8.004073 6.922243 6.827610 4.796023 3.125272 33 H 6.778769 3.415966 5.096035 4.317018 2.136106 34 H 4.101051 4.781560 5.739658 0.977851 3.246696 35 H 2.845503 2.292663 6.231234 3.357268 4.114676 36 H 2.448743 7.256435 10.606465 6.041846 6.850008 37 H 4.423625 8.745537 11.361455 6.575274 7.302126 38 H 6.770362 10.821804 12.674743 7.980885 8.810965 39 H 7.122468 9.755559 9.738067 5.796399 7.478932 40 H 4.926277 7.377199 7.954352 3.623193 5.631123 41 H 6.561192 4.513805 2.589675 2.250741 3.782264 42 H 8.877061 4.504802 2.597534 5.993738 6.126432 43 H 7.373267 2.555470 4.509984 5.769250 5.445809 44 H 4.151662 2.316261 6.157924 3.361807 2.072339 45 H 3.496622 3.845489 6.772845 2.721915 2.044254 46 H 4.208796 4.651898 5.471658 2.629841 5.188887 47 H 3.463763 4.389286 6.573073 3.945368 5.962499 48 H 4.611299 3.468073 4.882078 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450132 6.443618 0.000000 9 N 9.191993 11.285810 7.632634 0.000000 10 C 1.321785 1.358185 5.746830 9.971526 0.000000 11 C 2.203600 1.322266 5.675267 11.354416 2.087131 12 C 2.434561 3.603242 3.376420 10.049537 3.473545 13 C 3.298532 4.421955 2.970837 10.012507 4.295785 14 C 4.611647 5.903359 2.477700 10.051605 5.733075 15 C 5.743407 6.944876 3.172307 10.365025 6.792023 16 C 4.715936 6.436310 1.304995 8.894183 5.989422 17 C 6.035501 8.042896 2.306719 7.760582 7.351301 18 C 5.249696 7.376253 1.378657 6.862565 6.556954 19 C 8.258427 10.409543 6.486787 1.163181 9.122577 20 C 5.640068 7.879844 2.462896 5.393198 6.865543 21 C 6.551566 8.803848 3.732639 4.832384 7.731838 22 C 7.276976 9.528775 4.877845 3.510262 8.350375 23 C 7.204023 9.418915 5.089920 2.592233 8.186528 24 C 6.382768 8.558275 4.252103 3.510965 7.368882 25 C 5.549554 7.751172 2.871183 4.833634 6.668387 26 C 4.025734 4.383103 4.427475 11.346582 4.661248 27 C 4.400375 4.501915 5.182645 11.510868 4.789628 28 C 5.486592 5.080458 6.532144 12.823986 5.637973 29 C 6.179169 5.532198 7.208577 13.916882 6.309560 30 C 5.919116 5.431471 6.690827 13.791371 6.212089 31 C 4.911340 4.876133 5.366191 12.572853 5.437258 32 H 2.101011 2.151116 6.367361 9.677927 1.081925 33 H 3.232455 2.149209 6.169135 12.297777 3.147015 34 H 3.259036 5.052417 1.909168 8.164058 4.405585 35 H 5.086673 6.132216 3.322114 10.948005 6.144752 36 H 6.905432 8.931121 3.350740 7.717312 8.204701 37 H 6.918001 9.122038 4.073491 5.635884 8.121032 38 H 8.106602 10.337663 5.835987 3.492965 9.147527 39 H 6.643712 8.709204 4.891973 3.494596 7.511406 40 H 5.140517 7.238562 2.525345 5.647574 6.237556 41 H 4.191258 4.574260 4.924601 10.701389 4.596520 42 H 7.127204 6.259256 8.281617 14.917958 7.135517 43 H 6.715935 6.098095 7.452817 14.705649 6.979587 44 H 3.262335 3.955778 4.086565 10.979601 4.118018 45 H 2.523957 4.187081 2.766763 9.224326 3.751693 46 H 5.647105 6.983159 2.990328 9.638424 6.682049 47 H 6.642246 7.932051 3.470387 10.546054 7.752098 48 H 6.087267 6.954636 4.179376 11.327150 6.993951 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392031 1.554173 0.000000 14 C 4.798784 2.543996 1.566132 0.000000 15 C 5.900474 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969516 2.522640 1.504326 2.481265 17 C 7.214214 4.789512 4.817900 3.915590 4.672663 18 C 6.679913 4.387723 4.270430 3.670836 4.346816 19 C 10.391935 8.972295 8.928729 8.920189 9.263471 20 C 7.398480 5.368946 5.283189 4.933638 5.478400 21 C 8.385232 6.411781 6.528669 6.146392 6.769190 22 C 9.267061 7.491973 7.595334 7.344704 7.885271 23 C 9.273083 7.683510 7.629576 7.543539 7.934338 24 C 8.390494 6.839753 6.598448 6.599148 6.872931 25 C 7.412227 5.641182 5.343163 5.237150 5.562518 26 C 3.318754 2.518393 1.525001 2.538000 2.998040 27 C 3.750032 3.587763 2.534549 3.622800 3.664445 28 C 4.414702 4.729557 3.809677 4.770187 4.655598 29 C 4.715143 5.089838 4.354474 5.125941 5.093828 30 C 4.373480 4.400057 3.851707 4.424454 4.634588 31 C 3.677637 3.114002 2.564723 3.127909 3.615242 32 H 3.132067 4.460407 5.220390 6.637050 7.642808 33 H 1.081057 2.859019 3.599935 4.874424 5.924541 34 H 4.410046 2.664943 1.923682 2.471601 3.067168 35 H 4.907341 2.736547 2.168930 1.093389 2.154307 36 H 8.131556 5.747467 5.877196 4.951753 5.671780 37 H 8.624414 6.564672 6.820875 6.312930 7.046944 38 H 10.102318 8.352752 8.556903 8.275471 8.863718 39 H 8.643061 7.296975 6.939643 7.074881 7.214812 40 H 6.866507 5.155012 4.627434 4.613633 4.791169 41 H 4.043578 3.828277 2.726058 3.862698 3.817682 42 H 5.547871 6.138120 5.438361 6.176546 6.057203 43 H 5.015761 5.080938 4.701113 5.099687 5.347010 44 H 2.718226 1.091119 2.189606 2.811993 4.224000 45 H 3.299833 1.091289 2.177408 2.732540 4.178645 46 H 6.089406 4.226981 2.788241 2.170327 1.092454 47 H 6.849592 4.710798 3.515027 2.171380 1.092991 48 H 5.882600 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944534 3.764649 2.452510 2.425280 25 C 4.161828 3.764070 2.486884 3.718497 1.402609 26 C 3.865302 6.247970 5.756490 10.291532 6.763581 27 C 4.872210 7.236516 6.551006 10.521233 7.366523 28 C 6.127007 8.529814 7.904013 11.855473 8.746310 29 C 6.579276 8.992526 8.553769 12.908694 9.547262 30 C 5.875334 8.224129 7.968028 12.731899 9.097777 31 C 4.534172 6.862467 6.616147 11.492463 7.770219 32 H 6.775223 7.952566 7.069779 8.922602 7.168518 33 H 5.731831 7.624296 7.225367 11.305270 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829048 2.741555 2.729861 4.583109 2.163347 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187384 5.883511 4.634031 2.675948 3.408586 40 H 3.784230 4.035142 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270168 9.754734 6.898845 42 H 7.643389 10.059170 9.630045 13.925764 10.617329 43 H 6.521597 8.786902 8.671807 13.628011 9.876387 44 H 3.380705 5.140473 5.009545 9.886028 6.131310 45 H 2.556096 3.926740 3.539919 8.133365 4.485716 46 H 2.767021 4.796522 4.187922 8.574008 5.084247 47 H 2.690502 4.482200 4.395348 9.435558 5.581937 48 H 3.436352 5.706920 5.403330 10.241737 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036858 9.077968 9.032041 7.923390 6.713097 27 C 8.699037 9.606432 9.360527 8.138313 7.054117 28 C 10.082298 10.989701 10.719050 9.474686 8.415075 29 C 10.847260 11.854341 11.709783 10.519752 9.378717 30 C 10.332474 11.439675 11.458105 10.362626 9.132406 31 C 8.979019 10.110190 10.190365 9.147523 7.885502 32 H 7.943633 8.395267 8.128079 7.365130 6.854948 33 H 9.105221 10.071969 10.136112 9.237160 8.178855 34 H 5.104341 5.999788 5.847218 4.730702 3.536786 35 H 6.804390 8.074366 8.403291 7.546326 6.171303 36 H 2.932223 4.252800 5.275671 5.288827 4.291811 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248782 9.041551 8.664541 7.390562 6.407684 42 H 11.924356 12.920346 12.746739 11.536014 10.416955 43 H 11.065009 12.224408 12.325614 11.275714 10.012783 44 H 7.095783 8.254523 8.567896 7.791600 6.555215 45 H 5.426031 6.526865 6.826049 6.107604 4.917596 46 H 6.441029 7.428549 7.307738 6.150724 4.920187 47 H 6.779454 7.936123 8.091525 7.126708 5.814419 48 H 7.832111 8.935127 8.935179 7.822336 6.540120 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629879 5.619034 6.440035 7.202205 7.211401 33 H 3.172103 3.703082 4.116915 4.106686 3.623238 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302217 8.312807 9.601027 10.033281 9.220301 37 H 8.340918 9.144491 10.515082 11.166589 10.527320 38 H 10.056267 10.630384 12.016005 12.851364 12.390589 39 H 8.145721 8.175657 9.457378 10.594651 10.579501 40 H 5.894215 6.118602 7.456587 8.468943 8.314563 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936606 4.994406 4.058954 45 H 3.462985 4.491011 5.717395 6.142306 5.437677 46 H 3.324188 3.653532 4.732295 5.436895 5.220208 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926551 4.232583 3.843514 31 32 33 34 35 31 C 0.000000 32 H 6.474597 0.000000 33 H 3.117326 4.163051 0.000000 34 H 4.435089 5.036658 4.986997 0.000000 35 H 2.835090 7.123748 4.777163 3.475619 0.000000 36 H 7.860571 8.756952 8.545810 5.217595 5.207686 37 H 9.150188 8.398900 9.278513 5.632663 6.818051 38 H 11.044893 9.150093 10.910357 7.023258 8.942718 39 H 9.442002 7.419390 9.515413 5.019773 8.084185 40 H 7.127360 6.491165 7.595203 2.753118 5.630439 41 H 3.369630 5.282276 4.264305 3.172368 4.523660 42 H 3.390745 7.983831 4.873787 6.933488 6.066397 43 H 2.136478 7.999706 4.121408 6.557029 4.578820 44 H 2.812321 5.156042 2.675527 3.644545 2.557503 45 H 4.109068 4.601952 3.786086 2.558156 3.022580 46 H 4.247110 7.425421 6.268210 2.646998 3.063004 47 H 4.426437 8.600799 6.839908 3.875613 2.512435 48 H 3.062676 7.887856 5.748545 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312349 0.000000 38 H 4.712336 2.456641 0.000000 39 H 6.302768 4.960081 4.306718 0.000000 40 H 4.763962 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804966 10.087228 7.326286 5.427406 42 H 11.096038 12.249651 13.922743 11.569326 9.486848 43 H 9.734047 11.176872 13.144218 11.544624 9.236371 44 H 6.031436 7.107645 9.061847 8.306704 6.113757 45 H 4.832169 5.528358 7.345161 6.678931 4.606669 46 H 5.807451 6.876704 8.453539 6.377377 4.041525 47 H 5.372307 6.965124 8.864943 7.545338 5.158000 48 H 6.703056 8.112085 9.924219 8.087373 5.702728 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994786 4.537605 0.000000 45 H 4.566656 7.201653 6.089245 1.771889 0.000000 46 H 3.494570 6.391088 6.054793 4.766829 4.410026 47 H 4.896183 6.870495 5.981924 4.905970 4.824393 48 H 3.557189 5.128730 4.539439 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844573453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000024 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2759. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3144 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2759. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2421 1731. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000014 0.000000658 0.000000193 2 9 0.000000381 0.000001027 0.000000637 3 9 -0.000000320 0.000000403 -0.000000094 4 8 -0.000000142 -0.000000056 0.000000074 5 7 0.000000726 -0.000000076 0.000000561 6 7 0.000000539 -0.000000501 0.000000004 7 7 0.000001105 -0.000000323 0.000000499 8 7 -0.000000205 0.000000070 -0.000000083 9 7 -0.000000394 -0.000002009 -0.000001065 10 6 0.000000871 -0.000000756 0.000000410 11 6 0.000000676 -0.000000339 0.000000387 12 6 0.000000458 0.000000279 0.000000422 13 6 -0.000000026 0.000000265 0.000000102 14 6 -0.000000153 0.000000667 0.000000136 15 6 -0.000000585 0.000000775 -0.000000107 16 6 -0.000000123 0.000000417 0.000000145 17 6 -0.000000039 0.000000169 0.000000117 18 6 -0.000000068 -0.000000090 -0.000000279 19 6 -0.000000451 -0.000001633 -0.000000992 20 6 -0.000000199 -0.000000510 -0.000000369 21 6 -0.000000064 -0.000000699 -0.000000262 22 6 -0.000000174 -0.000001054 -0.000000479 23 6 -0.000000268 -0.000001293 -0.000000769 24 6 -0.000000398 -0.000001112 -0.000000706 25 6 -0.000000392 -0.000000689 -0.000000559 26 6 -0.000000030 0.000000554 0.000000131 27 6 -0.000000252 0.000000410 0.000000112 28 6 -0.000000163 0.000000559 0.000000120 29 6 -0.000000078 0.000000927 0.000000301 30 6 0.000000054 0.000001103 0.000000571 31 6 0.000000199 0.000000824 0.000000537 32 1 0.000000949 -0.000001025 0.000000221 33 1 0.000000851 0.000000230 0.000000628 34 1 -0.000000144 -0.000000070 -0.000000239 35 1 0.000000003 0.000000853 0.000000346 36 1 -0.000000060 0.000000189 0.000000088 37 1 0.000000065 -0.000000543 -0.000000155 38 1 -0.000000044 -0.000001208 -0.000000519 39 1 -0.000000588 -0.000001249 -0.000000914 40 1 -0.000000465 -0.000000580 -0.000000534 41 1 -0.000000291 0.000000118 -0.000000164 42 1 -0.000000087 0.000001088 0.000000347 43 1 0.000000224 0.000001370 0.000000685 44 1 0.000000608 0.000000418 0.000000601 45 1 0.000000484 0.000000009 0.000000261 46 1 -0.000000715 0.000000519 -0.000000264 47 1 -0.000000692 0.000000979 -0.000000079 48 1 -0.000000598 0.000000937 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002009 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000044 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 1.18D-11 DEPred=-1.37D-11 R=-8.63D-01 Trust test=-8.63D-01 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.48857913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726749D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 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2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 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0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.429415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979012 6.698545 2 9 0 -1.994854 10.816559 2.790160 3 9 0 2.389848 9.347510 -0.042772 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940274 5.942255 7 7 0 2.684230 12.647491 4.567206 8 7 0 -0.489078 7.380168 6.492153 9 7 0 3.766020 4.200582 11.973165 10 6 0 3.039604 11.825013 5.587944 11 6 0 1.462987 12.228897 4.281316 12 6 0 -0.109882 10.438927 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118756 3.455545 16 6 0 -1.474969 7.895324 5.809772 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981159 4.682669 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363677 10.063707 22 6 0 0.820124 5.787961 10.913042 23 6 0 2.016451 5.274527 10.390344 24 6 0 2.266084 5.346437 9.012746 25 6 0 1.325731 5.921556 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187489 9.285899 1.973622 28 6 0 1.301708 9.710966 0.658683 29 6 0 0.337322 10.494430 0.043741 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436210 2.099747 32 1 0 3.996161 11.881738 6.090283 33 1 0 0.807172 12.628759 3.520592 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020538 6.777226 10.485571 38 1 0 0.630990 5.740822 11.980029 39 1 0 3.191151 4.949464 8.608509 40 1 0 1.514319 5.970438 7.105667 41 1 0 1.960582 8.673583 2.420552 42 1 0 0.460202 10.807768 -0.986858 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941384 11.088191 4.835022 45 1 0 -0.252767 10.114985 6.145849 46 1 0 -0.488806 6.497083 3.635190 47 1 0 -2.263939 6.518204 3.637247 48 1 0 -1.370871 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795453 0.000000 5 N 5.446426 3.885975 5.610349 2.851490 0.000000 6 N 5.936382 5.187849 6.199053 3.087219 1.350480 7 N 7.632558 5.329544 5.677010 4.513084 2.192174 8 N 2.556075 5.270758 7.407016 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177774 10 C 7.217033 5.847251 6.185884 4.073113 2.083092 11 C 6.596619 4.021805 5.278182 3.824264 1.345771 12 C 4.088692 3.015635 5.833345 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808964 5.597710 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267825 17 C 1.714705 6.345603 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189046 11.583241 12.244470 7.978235 9.177931 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734052 10.830309 6.072832 7.052423 22 C 6.073968 9.959524 11.626018 6.959851 7.963185 23 C 6.764815 10.225824 11.206182 6.764761 8.010563 24 C 6.297196 9.316565 9.900823 5.608237 7.150699 25 C 4.981853 7.997112 8.964120 4.470308 6.127114 26 C 5.267684 2.375001 3.626988 2.359588 3.018943 27 C 6.424918 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035677 4.684276 29 C 7.843591 3.617407 2.352822 4.949386 5.156984 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687877 3.684021 32 H 8.004060 6.922260 6.827658 4.796023 3.125272 33 H 6.778794 3.415985 5.095981 4.316983 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745562 11.361475 6.575295 7.302171 38 H 6.770360 10.821823 12.674760 7.980901 8.810997 39 H 7.122470 9.755544 9.738047 5.796379 7.478881 40 H 4.926281 7.377180 7.954329 3.623162 5.631062 41 H 6.561191 4.513804 2.589675 2.250743 3.782266 42 H 8.877062 4.504802 2.597535 5.993739 6.126442 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151683 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845481 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389285 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191977 11.285777 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971493 0.000000 11 C 2.203600 1.322266 5.675256 11.354397 2.087132 12 C 2.434560 3.603242 3.376423 10.049544 3.473545 13 C 3.298539 4.421950 2.970838 10.012510 4.295788 14 C 4.611646 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172309 10.365028 6.792024 16 C 4.715925 6.436303 1.304995 8.894184 5.989410 17 C 6.035487 8.042896 2.306719 7.760583 7.351289 18 C 5.249680 7.376243 1.378657 6.862566 6.556936 19 C 8.258410 10.409512 6.486788 1.163181 9.122545 20 C 5.640051 7.879827 2.462897 5.393198 6.865520 21 C 6.551575 8.803863 3.732643 4.832384 7.731844 22 C 7.276982 9.528782 4.877848 3.510261 8.350375 23 C 7.204006 9.418888 5.089921 2.592233 8.186498 24 C 6.382726 8.558215 4.252101 3.510965 7.368822 25 C 5.549509 7.751115 2.871180 4.833634 6.668328 26 C 4.025754 4.383106 4.427476 11.346584 4.661265 27 C 4.400405 4.501913 5.182645 11.510870 4.789651 28 C 5.486626 5.080463 6.532144 12.823988 5.638004 29 C 6.179200 5.532214 7.208577 13.916884 6.309593 30 C 5.919140 5.431492 6.690827 13.791373 6.212118 31 C 4.911358 4.876149 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367339 9.677884 1.081925 33 H 3.232455 2.149209 6.169128 12.297761 3.147015 34 H 3.259033 5.052393 1.909166 8.164060 4.405571 35 H 5.086670 6.132220 3.322114 10.948007 6.144753 36 H 6.905418 8.931124 3.350740 7.717315 8.204689 37 H 6.918031 9.122081 4.073497 5.635882 8.121063 38 H 8.106621 10.337689 5.835991 3.492965 9.147544 39 H 6.643651 8.709117 4.891970 3.494597 7.511322 40 H 5.140447 7.238474 2.525339 5.647573 6.237470 41 H 4.191288 4.574247 4.924600 10.701390 4.596538 42 H 7.127237 6.259274 8.281617 14.917960 7.135553 43 H 6.715957 6.098121 7.452817 14.705652 6.979617 44 H 3.262330 3.955783 4.086576 10.979613 4.118018 45 H 2.523948 4.187081 2.766766 9.224339 3.751688 46 H 5.647112 6.983147 2.990330 9.638427 6.682048 47 H 6.642247 7.932047 3.470389 10.546056 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391917 8.972302 8.928732 8.920191 9.263473 20 C 7.398473 5.368954 5.283192 4.933639 5.478399 21 C 8.385255 6.411810 6.528685 6.146396 6.769185 22 C 9.267077 7.491998 7.595347 7.344708 7.885268 23 C 9.273068 7.683518 7.629579 7.543540 7.934340 24 C 8.390449 6.839742 6.598439 6.599147 6.872938 25 C 7.412182 5.641169 5.343152 5.237148 5.562525 26 C 3.318745 2.518393 1.525001 2.537999 2.998039 27 C 3.750013 3.587764 2.534549 3.622799 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715140 5.089838 4.354474 5.125940 5.093825 30 C 4.373486 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114001 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859020 3.599918 4.874420 5.924525 34 H 4.410022 2.664943 1.923682 2.471600 3.067171 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624465 6.564718 6.820900 6.312939 7.046936 38 H 10.102352 8.352787 8.556922 8.275477 8.863712 39 H 8.642991 7.296950 6.939626 7.074877 7.214822 40 H 6.866433 5.154977 4.627409 4.613628 4.791183 41 H 4.043551 3.828278 2.726059 3.862697 3.817680 42 H 5.547869 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732535 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270345 1.429053 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763583 27 C 4.872210 7.236516 6.551007 10.521235 7.366524 28 C 6.127006 8.529815 7.904014 11.855475 8.746311 29 C 6.579275 8.992528 8.553770 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534173 6.862470 6.616149 11.492465 7.770222 32 H 6.775208 7.952545 7.069754 8.922560 7.168487 33 H 5.731834 7.624317 7.225373 11.305256 8.091918 34 H 2.424962 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069326 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675949 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270168 9.754736 6.898845 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380717 5.140495 5.009562 9.886040 6.131326 45 H 2.556095 3.926749 3.539929 8.133378 4.485728 46 H 2.767021 4.796517 4.187920 8.574011 5.084246 47 H 2.690501 4.482191 4.395345 9.435559 5.581935 48 H 3.436352 5.706915 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360528 8.138304 7.054106 28 C 10.082310 10.989712 10.719052 9.474676 8.415064 29 C 10.847273 11.854352 11.709785 10.519743 9.378707 30 C 10.332487 11.439687 11.458108 10.362618 9.132396 31 C 8.979034 10.110203 10.190368 9.147515 7.885493 32 H 7.943629 8.395257 8.128039 7.365060 6.854881 33 H 9.105252 10.071991 10.136102 9.237120 8.178816 34 H 5.104352 5.999798 5.847220 4.730693 3.536773 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664542 7.390551 6.407672 42 H 11.924368 12.920357 12.746740 11.536005 10.416945 43 H 11.065023 12.224420 12.325617 11.275706 10.012775 44 H 7.095819 8.254555 8.567910 7.791596 6.555209 45 H 5.426065 6.526896 6.826062 6.107598 4.917586 46 H 6.441024 7.428545 7.307740 6.150732 4.920196 47 H 6.779442 7.936113 8.091525 7.126719 5.814431 48 H 7.832108 8.935126 8.935181 7.822341 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619067 6.440078 7.202249 7.211437 33 H 3.172076 3.703035 4.116869 4.106655 3.623225 34 H 3.195929 3.611604 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302220 8.312808 9.601028 10.033283 9.220304 37 H 8.340942 9.144512 10.515103 11.166612 10.527344 38 H 10.056285 10.630402 12.016022 12.851382 12.390607 39 H 8.145704 8.175638 9.457359 10.594633 10.579484 40 H 5.894192 6.118577 7.456564 8.468921 8.314543 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744965 3.995994 4.936600 4.994399 4.058947 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653529 4.732291 5.436891 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402895 48 H 2.666445 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474623 0.000000 33 H 3.117318 4.163052 0.000000 34 H 4.435089 5.036646 4.986970 0.000000 35 H 2.835091 7.123749 4.777172 3.475617 0.000000 36 H 7.860575 8.756930 8.545836 5.217595 5.207685 37 H 9.150213 8.398921 9.278572 5.632682 6.818061 38 H 11.044912 9.150101 10.910398 7.023273 8.942725 39 H 9.441985 7.419295 9.515347 5.019757 8.084180 40 H 7.127340 6.491072 7.595134 2.753088 5.630433 41 H 3.369629 5.282306 4.264253 3.172370 4.523660 42 H 3.390745 7.983880 4.873756 6.933489 6.066398 43 H 2.136478 7.999742 4.121409 6.557029 4.578821 44 H 2.812316 5.156040 2.675542 3.644547 2.557509 45 H 4.109064 4.601945 3.786094 2.558159 3.022571 46 H 4.247107 7.425424 6.268185 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875614 2.512435 48 H 3.062673 7.887868 5.748527 3.742693 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208478 8.804986 10.087244 7.326266 5.427379 42 H 11.096039 12.249673 13.922761 11.569308 9.486827 43 H 9.734050 11.176896 13.144237 11.544608 9.236352 44 H 6.031459 7.107700 9.061890 8.306686 6.113731 45 H 4.832179 5.528408 7.345202 6.678913 4.606639 46 H 5.807445 6.876695 8.453532 6.377390 4.041543 47 H 5.372298 6.965104 8.864927 7.545356 5.158024 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994778 4.537598 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845318211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000025 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3281. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3641 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3281. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2721 2656. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000055 0.000000616 0.000000275 2 9 0.000000248 0.000001076 0.000000620 3 9 -0.000000390 0.000000431 -0.000000061 4 8 -0.000000138 0.000000022 -0.000000253 5 7 0.000000674 -0.000000125 0.000000195 6 7 0.000000730 -0.000000545 0.000000398 7 7 0.000000790 -0.000000464 0.000000290 8 7 -0.000000223 0.000000007 -0.000000117 9 7 -0.000000456 -0.000001981 -0.000001124 10 6 0.000000821 -0.000000814 0.000000303 11 6 0.000000872 0.000000066 0.000000681 12 6 0.000000494 0.000000081 0.000000337 13 6 0.000000107 0.000000394 0.000000193 14 6 -0.000000173 0.000000563 0.000000159 15 6 -0.000000549 0.000000787 -0.000000026 16 6 -0.000000095 0.000000371 0.000000040 17 6 -0.000000034 0.000000221 -0.000000009 18 6 -0.000000145 -0.000000094 -0.000000038 19 6 -0.000000327 -0.000001694 -0.000000893 20 6 -0.000000205 -0.000000483 -0.000000324 21 6 -0.000000063 -0.000000663 -0.000000396 22 6 -0.000000080 -0.000001071 -0.000000553 23 6 -0.000000379 -0.000001249 -0.000000709 24 6 -0.000000492 -0.000001090 -0.000000778 25 6 -0.000000384 -0.000000744 -0.000000516 26 6 0.000000052 0.000000508 0.000000296 27 6 -0.000000125 0.000000359 0.000000012 28 6 -0.000000212 0.000000581 0.000000097 29 6 -0.000000037 0.000000935 0.000000351 30 6 0.000000135 0.000001079 0.000000490 31 6 0.000000105 0.000000932 0.000000396 32 1 0.000000939 -0.000001041 0.000000183 33 1 0.000000877 0.000000192 0.000000697 34 1 -0.000000147 -0.000000174 -0.000000073 35 1 -0.000000037 0.000000890 0.000000342 36 1 0.000000021 0.000000173 0.000000071 37 1 0.000000073 -0.000000494 -0.000000157 38 1 -0.000000024 -0.000001189 -0.000000506 39 1 -0.000000585 -0.000001279 -0.000000897 40 1 -0.000000491 -0.000000582 -0.000000579 41 1 -0.000000266 0.000000097 -0.000000127 42 1 -0.000000084 0.000001061 0.000000401 43 1 0.000000222 0.000001354 0.000000715 44 1 0.000000575 0.000000441 0.000000554 45 1 0.000000470 0.000000067 0.000000381 46 1 -0.000000703 0.000000529 -0.000000263 47 1 -0.000000712 0.000000968 -0.000000072 48 1 -0.000000596 0.000000975 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001981 RMS 0.000000586 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 0.000000036 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 1.14D-11 DEPred=-1.43D-11 R=-7.95D-01 Trust test=-7.95D-01 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.96851101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 -0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 -0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00000 0.00000 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 -0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D12 -3.11409 0.00000 0.00000 0.00000 0.00000 -3.11409 D13 0.03886 -0.00000 0.00000 -0.00000 -0.00000 0.03886 D14 -1.55659 0.00000 0.00000 0.00001 0.00001 -1.55658 D15 2.58037 0.00000 0.00000 0.00002 0.00002 2.58039 D16 0.54177 0.00000 0.00000 0.00002 0.00002 0.54179 D17 1.55216 0.00000 0.00000 0.00002 0.00002 1.55218 D18 -0.59406 0.00000 0.00000 0.00002 0.00002 -0.59404 D19 -2.63266 0.00000 0.00000 0.00002 0.00002 -2.63264 D20 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 D25 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 -0.00000 0.00000 -0.00000 -0.00000 -3.12397 D28 0.01389 0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92766 0.00000 0.00000 0.00001 0.00001 0.92767 D31 3.04235 0.00000 0.00000 0.00001 0.00001 3.04236 D32 -1.12671 0.00000 0.00000 0.00001 0.00001 -1.12670 D33 3.05632 -0.00000 0.00000 0.00001 0.00001 3.05633 D34 -1.11218 0.00000 0.00000 0.00001 0.00001 -1.11217 D35 1.00195 0.00000 0.00000 0.00001 0.00001 1.00195 D36 -1.13999 -0.00000 0.00000 0.00001 0.00001 -1.13998 D37 0.97470 0.00000 0.00000 0.00001 0.00001 0.97471 D38 3.08883 0.00000 0.00000 0.00001 0.00001 3.08884 D39 -1.05738 0.00000 0.00000 0.00000 0.00000 -1.05738 D40 1.07234 0.00000 0.00000 0.00000 0.00000 1.07234 D41 3.13638 0.00000 0.00000 0.00000 0.00000 3.13638 D42 3.11621 0.00000 0.00000 0.00000 0.00000 3.11621 D43 -1.03726 0.00000 0.00000 0.00000 0.00000 -1.03726 D44 1.02678 0.00000 0.00000 0.00000 0.00000 1.02678 D45 1.00880 -0.00000 0.00000 0.00000 0.00000 1.00881 D46 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D47 -1.08063 -0.00000 0.00000 0.00000 0.00000 -1.08062 D48 -0.01116 -0.00000 0.00000 -0.00000 -0.00000 -0.01117 D49 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D50 2.07121 0.00000 0.00000 -0.00000 -0.00000 2.07121 D51 -1.05718 0.00000 0.00000 -0.00000 -0.00000 -1.05718 D52 -2.10988 -0.00000 0.00000 -0.00000 -0.00000 -2.10988 D53 1.04491 -0.00000 0.00000 -0.00000 -0.00000 1.04491 D54 1.00813 -0.00000 0.00000 -0.00000 -0.00000 1.00813 D55 3.10308 0.00000 0.00000 -0.00000 -0.00000 3.10308 D56 -1.09004 0.00000 0.00000 -0.00000 -0.00000 -1.09005 D57 -1.13159 -0.00000 0.00000 0.00000 0.00000 -1.13159 D58 0.96336 -0.00000 0.00000 0.00000 0.00000 0.96336 D59 3.05342 -0.00000 0.00000 0.00000 0.00000 3.05342 D60 3.08706 -0.00000 0.00000 -0.00000 -0.00000 3.08706 D61 -1.10117 0.00000 0.00000 -0.00000 -0.00000 -1.10117 D62 0.98889 0.00000 0.00000 -0.00000 -0.00000 0.98889 D63 2.36256 -0.00000 0.00000 -0.00000 -0.00000 2.36256 D64 -0.80744 -0.00000 0.00000 -0.00000 -0.00000 -0.80745 D65 -1.76949 -0.00000 0.00000 -0.00001 -0.00001 -1.76950 D66 1.34369 0.00000 0.00000 -0.00000 -0.00000 1.34368 D67 0.30226 -0.00000 0.00000 -0.00000 -0.00000 0.30225 D68 -2.86775 0.00000 0.00000 -0.00000 -0.00000 -2.86775 D69 -0.01287 0.00000 0.00000 -0.00000 -0.00000 -0.01287 D70 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13941 D71 3.10378 -0.00000 0.00000 -0.00000 -0.00000 3.10378 D72 -0.02276 -0.00000 0.00000 -0.00000 -0.00000 -0.02277 D73 2.86926 -0.00000 0.00000 -0.00002 -0.00002 2.86924 D74 -0.27349 -0.00000 0.00000 -0.00002 -0.00002 -0.27351 D75 -0.28815 -0.00000 0.00000 -0.00002 -0.00002 -0.28817 D76 2.85228 -0.00000 0.00000 -0.00002 -0.00002 2.85226 D77 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D78 -0.02986 -0.00000 0.00000 -0.00000 -0.00000 -0.02986 D79 -0.01006 0.00000 0.00000 -0.00000 -0.00000 -0.01006 D80 3.11288 -0.00000 0.00000 -0.00000 -0.00000 3.11287 D81 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D82 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D83 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D94 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 -0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D101 -3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.130704D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979011 6.698544 2 9 0 -1.994852 10.816556 2.790160 3 9 0 2.389858 9.347517 -0.042766 4 8 0 1.083862 8.428605 4.478996 5 7 0 1.111217 11.213435 5.091373 6 7 0 2.123745 10.940272 5.942235 7 7 0 2.684206 12.647514 4.567203 8 7 0 -0.489079 7.380161 6.492151 9 7 0 3.766016 4.200576 11.973165 10 6 0 3.039602 11.825022 5.587923 11 6 0 1.462962 12.228915 4.281326 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053385 9.196319 4.181822 14 6 0 -1.352371 8.343990 4.379154 15 6 0 -1.368974 7.118752 3.455543 16 6 0 -1.474969 7.895319 5.809770 17 6 0 -2.183589 7.277627 8.053904 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981155 4.682665 11.262832 20 6 0 0.123824 6.434240 8.682000 21 6 0 -0.110428 6.363699 10.063709 22 6 0 0.820133 5.787982 10.913045 23 6 0 2.016448 5.274524 10.390344 24 6 0 2.266070 5.346410 9.012743 25 6 0 1.325718 5.921529 8.172207 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187495 9.285901 1.973626 28 6 0 1.301716 9.710970 0.658688 29 6 0 0.337330 10.494435 0.043745 30 6 0 -0.781226 10.861124 0.785600 31 6 0 -0.893294 10.436209 2.099749 32 1 0 3.996166 11.881748 6.090248 33 1 0 0.807133 12.628783 3.520618 34 1 0 0.900369 7.982360 5.329519 35 1 0 -2.211013 8.978547 4.143418 36 1 0 -2.733786 7.069903 8.960447 37 1 0 -1.020519 6.777269 10.485575 38 1 0 0.631007 5.740862 11.980035 39 1 0 3.191128 4.949416 8.608504 40 1 0 1.514298 5.970393 7.105661 41 1 0 1.960588 8.673586 2.420557 42 1 0 0.460212 10.807775 -0.986853 43 1 0 -1.568148 11.472149 0.357354 44 1 0 -0.941388 11.088181 4.835031 45 1 0 -0.252760 10.114977 6.145854 46 1 0 -0.488800 6.497080 3.635189 47 1 0 -2.263933 6.518199 3.637243 48 1 0 -1.370864 7.426653 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926372 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446424 3.885969 5.610343 2.851497 0.000000 6 N 5.936391 5.187843 6.199025 3.087215 1.350480 7 N 7.632554 5.329528 5.677009 4.513100 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383733 9 N 9.349359 12.699857 13.144102 9.012921 10.177781 10 C 7.217040 5.847239 6.185859 4.073118 2.083091 11 C 6.596610 4.021792 5.278197 3.824284 1.345771 12 C 4.088687 3.015638 5.833345 2.422624 1.446184 13 C 4.036795 2.886379 4.882565 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715611 3.808965 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162258 2.933082 4.267827 17 C 1.714705 6.345600 9.526643 4.978047 5.926460 18 C 2.543279 6.358553 8.776419 4.073327 5.346278 19 C 8.189045 11.583239 12.244469 7.978234 9.177938 20 C 3.982949 7.642464 9.473312 4.750201 6.058734 21 C 4.699424 8.734043 10.830302 6.072823 7.052410 22 C 6.073968 9.959516 11.626010 6.959844 7.963174 23 C 6.764815 10.225822 11.206181 6.764760 8.010569 24 C 6.297195 9.316570 9.900829 5.608244 7.150721 25 C 4.981851 7.997118 8.964126 4.470316 6.127138 26 C 5.267683 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684270 29 C 7.843590 3.617407 2.352822 4.949385 5.156976 30 C 6.931105 2.343744 3.610120 4.799674 4.716475 31 C 5.610746 1.354533 4.068748 3.687877 3.684014 32 H 8.004071 6.922247 6.827621 4.796024 3.125272 33 H 6.778776 3.415970 5.096021 4.317009 2.136106 34 H 4.101051 4.781560 5.739658 0.977851 3.246694 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256437 10.606465 6.041847 6.850011 37 H 4.423625 8.745546 11.361461 6.575281 7.302143 38 H 6.770361 10.821811 12.674748 7.980891 8.810977 39 H 7.122468 9.755554 9.738059 5.796392 7.478915 40 H 4.926279 7.377192 7.954343 3.623182 5.631103 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993738 6.126434 43 H 7.373269 2.555470 4.509985 5.769250 5.445812 44 H 4.151668 2.316260 6.157923 3.361807 2.072339 45 H 3.496624 3.845488 6.772845 2.721915 2.044254 46 H 4.208794 4.651897 5.471656 2.629842 5.188886 47 H 3.463760 4.389286 6.573072 3.945369 5.962498 48 H 4.611297 3.468072 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450128 6.443614 0.000000 9 N 9.191990 11.285803 7.632634 0.000000 10 C 1.321785 1.358185 5.746826 9.971519 0.000000 11 C 2.203600 1.322266 5.675264 11.354412 2.087132 12 C 2.434560 3.603242 3.376420 10.049539 3.473545 13 C 3.298534 4.421954 2.970838 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944874 3.172308 10.365026 6.792023 16 C 4.715934 6.436308 1.304995 8.894183 5.989419 17 C 6.035499 8.042897 2.306719 7.760582 7.351299 18 C 5.249693 7.376251 1.378657 6.862565 6.556951 19 C 8.258423 10.409536 6.486787 1.163181 9.122570 20 C 5.640064 7.879840 2.462896 5.393198 6.865539 21 C 6.551572 8.803856 3.732640 4.832384 7.731843 22 C 7.276981 9.528780 4.877846 3.510262 8.350379 23 C 7.204019 9.418909 5.089920 2.592233 8.186521 24 C 6.382756 8.558258 4.252102 3.510965 7.368865 25 C 5.549541 7.751155 2.871182 4.833634 6.668370 26 C 4.025739 4.383102 4.427475 11.346582 4.661252 27 C 4.400382 4.501914 5.182645 11.510868 4.789633 28 C 5.486600 5.080458 6.532144 12.823986 5.637980 29 C 6.179177 5.532201 7.208577 13.916882 6.309567 30 C 5.919121 5.431476 6.690827 13.791371 6.212095 31 C 4.911344 4.876136 5.366191 12.572853 5.437263 32 H 2.101011 2.151116 6.367356 9.677917 1.081925 33 H 3.232455 2.149208 6.169133 12.297773 3.147015 34 H 3.259036 5.052411 1.909168 8.164059 4.405582 35 H 5.086672 6.132216 3.322114 10.948006 6.144752 36 H 6.905430 8.931124 3.350740 7.717313 8.204699 37 H 6.918015 9.122055 4.073493 5.635883 8.121047 38 H 8.106611 10.337675 5.835988 3.492965 9.147537 39 H 6.643692 8.709178 4.891972 3.494596 7.511380 40 H 5.140494 7.238535 2.525343 5.647573 6.237529 41 H 4.191265 4.574256 4.924600 10.701388 4.596524 42 H 7.127212 6.259259 8.281617 14.917958 7.135525 43 H 6.715941 6.098100 7.452817 14.705650 6.979594 44 H 3.262333 3.955779 4.086568 10.979604 4.118018 45 H 2.523955 4.187081 2.766764 9.224329 3.751692 46 H 5.647107 6.983155 2.990328 9.638425 6.682048 47 H 6.642247 7.932050 3.470388 10.546054 7.752098 48 H 6.087270 6.954635 4.179377 11.327151 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900471 3.918925 2.564086 1.534451 0.000000 16 C 5.454139 2.969517 2.522640 1.504326 2.481264 17 C 7.214218 4.789516 4.817901 3.915590 4.672661 18 C 6.679913 4.387726 4.270431 3.670836 4.346816 19 C 10.391931 8.972296 8.928729 8.920189 9.263471 20 C 7.398479 5.368948 5.283189 4.933639 5.478399 21 C 8.385241 6.411791 6.528674 6.146393 6.769188 22 C 9.267068 7.491981 7.595338 7.344705 7.885269 23 C 9.273080 7.683512 7.629576 7.543539 7.934338 24 C 8.390481 6.839749 6.598444 6.599148 6.872933 25 C 7.412213 5.641177 5.343159 5.237149 5.562520 26 C 3.318751 2.518393 1.525001 2.538000 2.998040 27 C 3.750026 3.587763 2.534549 3.622800 3.664444 28 C 4.414698 4.729557 3.809677 4.770186 4.655597 29 C 4.715142 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400056 3.851707 4.424454 4.634587 31 C 3.677638 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220392 6.637049 7.642809 33 H 1.081057 2.859019 3.599930 4.874423 5.924536 34 H 4.410040 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131560 5.747471 5.877198 4.951753 5.671778 37 H 8.624432 6.564688 6.820884 6.312933 7.046941 38 H 10.102331 8.352763 8.556909 8.275473 8.863716 39 H 8.643039 7.296966 6.939637 7.074880 7.214815 40 H 6.866484 5.154999 4.627425 4.613631 4.791174 41 H 4.043570 3.828277 2.726058 3.862698 3.817681 42 H 5.547870 6.138120 5.438361 6.176545 6.057202 43 H 5.015763 5.080938 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089402 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161827 3.764071 2.486884 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291532 6.763581 27 C 4.872210 7.236516 6.551006 10.521233 7.366523 28 C 6.127007 8.529814 7.904013 11.855473 8.746310 29 C 6.579276 8.992527 8.553769 12.908694 9.547262 30 C 5.875335 8.224130 7.968029 12.731899 9.097777 31 C 4.534172 6.862468 6.616148 11.492463 7.770220 32 H 6.775220 7.952563 7.069774 8.922593 7.168512 33 H 5.731831 7.624302 7.225369 11.305267 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829049 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883513 4.634031 2.675948 3.408586 40 H 3.784229 4.035144 2.687722 4.592601 2.152538 41 H 4.888304 7.131445 6.270167 9.754734 6.898844 42 H 7.643389 10.059170 9.630045 13.925764 10.617329 43 H 6.521597 8.786903 8.671808 13.628011 9.876388 44 H 3.380708 5.140479 5.009549 9.886031 6.131314 45 H 2.556097 3.926743 3.539922 8.133369 4.485720 46 H 2.767021 4.796520 4.187921 8.574009 5.084247 47 H 2.690502 4.482197 4.395347 9.435558 5.581936 48 H 3.436352 5.706918 5.403329 10.241738 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077972 9.032041 7.923387 6.713093 27 C 8.699041 9.606436 9.360526 8.138309 7.054113 28 C 10.082301 10.989704 10.719050 9.474682 8.415070 29 C 10.847264 11.854344 11.709783 10.519748 9.378713 30 C 10.332478 11.439679 11.458106 10.362623 9.132402 31 C 8.979024 10.110194 10.190366 9.147520 7.885499 32 H 7.943637 8.395269 8.128070 7.365111 6.854929 33 H 9.105232 10.071977 10.136110 9.237148 8.178843 34 H 5.104344 5.999791 5.847218 4.730698 3.536781 35 H 6.804391 8.074367 8.403292 7.546325 6.171302 36 H 2.932221 4.252799 5.275672 5.288829 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248785 9.041554 8.664540 7.390557 6.407679 42 H 11.924360 12.920349 12.746739 11.536010 10.416951 43 H 11.065014 12.224412 12.325615 11.275711 10.012780 44 H 7.095794 8.254533 8.567900 7.791598 6.555212 45 H 5.426042 6.526875 6.826052 6.107601 4.917591 46 H 6.441027 7.428547 7.307738 6.150726 4.920190 47 H 6.779449 7.936119 8.091525 7.126712 5.814423 48 H 7.832110 8.935127 8.935179 7.822337 6.540122 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629885 5.619042 6.440045 7.202215 7.211410 33 H 3.172095 3.703069 4.116903 4.106678 3.623234 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033282 9.220302 37 H 8.340926 9.144497 10.515088 11.166597 10.527328 38 H 10.056273 10.630390 12.016010 12.851369 12.390595 39 H 8.145715 8.175650 9.457370 10.594644 10.579494 40 H 5.894207 6.118592 7.456579 8.468934 8.314556 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995998 4.936605 4.994404 4.058953 45 H 3.462984 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653530 4.732293 5.436893 5.220206 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666446 3.192165 3.926551 4.232582 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474603 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036655 4.986990 0.000000 35 H 2.835091 7.123749 4.777165 3.475619 0.000000 36 H 7.860573 8.756948 8.545818 5.217595 5.207686 37 H 9.150197 8.398913 9.278532 5.632670 6.818054 38 H 11.044900 9.150101 10.910371 7.023263 8.942720 39 H 9.441996 7.419361 9.515393 5.019767 8.084183 40 H 7.127353 6.491136 7.595181 2.753107 5.630436 41 H 3.369629 5.282283 4.264291 3.172368 4.523660 42 H 3.390745 7.983843 4.873779 6.933488 6.066398 43 H 2.136478 7.999714 4.121407 6.557029 4.578821 44 H 2.812321 5.156042 2.675531 3.644546 2.557504 45 H 4.109068 4.601950 3.786088 2.558157 3.022578 46 H 4.247109 7.425422 6.268202 2.646999 3.063004 47 H 4.426437 8.600799 6.839905 3.875613 2.512435 48 H 3.062675 7.887859 5.748540 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312344 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302771 4.960081 4.306718 0.000000 40 H 4.763965 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804972 10.087232 7.326278 5.427396 42 H 11.096039 12.249658 13.922749 11.569319 9.486840 43 H 9.734048 11.176880 13.144224 11.544619 9.236364 44 H 6.031443 7.107663 9.061860 8.306697 6.113747 45 H 4.832173 5.528375 7.345174 6.678924 4.606657 46 H 5.807449 6.876701 8.453537 6.377382 4.041531 47 H 5.372304 6.965117 8.864937 7.545344 5.158008 48 H 6.703054 8.112083 9.924217 8.087376 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994784 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391086 6.054792 4.766830 4.410027 47 H 4.896182 6.870494 5.981923 4.905972 4.824393 48 H 3.557189 5.128729 4.539437 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844946376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000017 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3641 726. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000023 0.000000638 0.000000240 2 9 0.000000358 0.000001032 0.000000652 3 9 -0.000000336 0.000000410 -0.000000083 4 8 -0.000000120 -0.000000071 0.000000043 5 7 0.000000590 -0.000000197 0.000000543 6 7 0.000000623 -0.000000491 0.000000078 7 7 0.000001145 -0.000000420 0.000000603 8 7 -0.000000169 0.000000063 -0.000000122 9 7 -0.000000411 -0.000002000 -0.000001080 10 6 0.000000870 -0.000000647 0.000000276 11 6 0.000000800 -0.000000215 0.000000425 12 6 0.000000436 0.000000234 0.000000402 13 6 0.000000001 0.000000271 0.000000130 14 6 -0.000000145 0.000000656 0.000000140 15 6 -0.000000578 0.000000775 -0.000000096 16 6 -0.000000115 0.000000419 0.000000109 17 6 -0.000000081 0.000000178 0.000000103 18 6 -0.000000150 -0.000000084 -0.000000211 19 6 -0.000000432 -0.000001643 -0.000000980 20 6 -0.000000196 -0.000000514 -0.000000331 21 6 -0.000000088 -0.000000687 -0.000000264 22 6 -0.000000151 -0.000001062 -0.000000500 23 6 -0.000000265 -0.000001299 -0.000000732 24 6 -0.000000403 -0.000001114 -0.000000703 25 6 -0.000000370 -0.000000701 -0.000000581 26 6 -0.000000044 0.000000560 0.000000149 27 6 -0.000000194 0.000000397 0.000000055 28 6 -0.000000189 0.000000572 0.000000114 29 6 -0.000000075 0.000000925 0.000000324 30 6 0.000000096 0.000001090 0.000000536 31 6 0.000000164 0.000000856 0.000000502 32 1 0.000000892 -0.000001039 0.000000192 33 1 0.000000809 0.000000239 0.000000598 34 1 -0.000000161 -0.000000076 -0.000000215 35 1 -0.000000005 0.000000871 0.000000337 36 1 -0.000000023 0.000000191 0.000000063 37 1 0.000000077 -0.000000532 -0.000000164 38 1 -0.000000043 -0.000001199 -0.000000513 39 1 -0.000000587 -0.000001257 -0.000000917 40 1 -0.000000476 -0.000000579 -0.000000549 41 1 -0.000000287 0.000000116 -0.000000158 42 1 -0.000000086 0.000001082 0.000000362 43 1 0.000000224 0.000001366 0.000000695 44 1 0.000000597 0.000000432 0.000000579 45 1 0.000000478 0.000000008 0.000000300 46 1 -0.000000710 0.000000520 -0.000000261 47 1 -0.000000695 0.000000981 -0.000000076 48 1 -0.000000598 0.000000946 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002000 RMS 0.000000585 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 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= -2.64D-11 DEPred=-7.13D-12 R= 3.70D+00 Trust test= 3.70D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.70457440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.325586D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979011 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389849 9.347511 -0.042772 4 8 0 1.083860 8.428609 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940274 5.942254 7 7 0 2.684229 12.647492 4.567207 8 7 0 -0.489078 7.380167 6.492152 9 7 0 3.766020 4.200583 11.973165 10 6 0 3.039605 11.825012 5.587943 11 6 0 1.462986 12.228898 4.281318 12 6 0 -0.109882 10.438926 5.113591 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118756 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981159 4.682670 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363678 10.063707 22 6 0 0.820125 5.787962 10.913042 23 6 0 2.016451 5.274528 10.390344 24 6 0 2.266083 5.346437 9.012746 25 6 0 1.325731 5.921555 8.172210 26 6 0 0.070943 9.646302 2.730032 27 6 0 1.187490 9.285899 1.973622 28 6 0 1.301709 9.710966 0.658683 29 6 0 0.337323 10.494430 0.043741 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436210 2.099747 32 1 0 3.996162 11.881737 6.090281 33 1 0 0.807171 12.628760 3.520594 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069900 8.960446 37 1 0 -1.020537 6.777228 10.485571 38 1 0 0.630991 5.740824 11.980029 39 1 0 3.191150 4.949462 8.608509 40 1 0 1.514318 5.970436 7.105666 41 1 0 1.960583 8.673584 2.420552 42 1 0 0.460202 10.807769 -0.986858 43 1 0 -1.568154 11.472147 0.357352 44 1 0 -0.941384 11.088191 4.835022 45 1 0 -0.252767 10.114985 6.145849 46 1 0 -0.488806 6.497083 3.635190 47 1 0 -2.263939 6.518203 3.637247 48 1 0 -1.370871 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795453 0.000000 5 N 5.446426 3.885975 5.610349 2.851490 0.000000 6 N 5.936382 5.187849 6.199052 3.087219 1.350480 7 N 7.632558 5.329543 5.677010 4.513084 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177773 10 C 7.217034 5.847251 6.185883 4.073113 2.083092 11 C 6.596619 4.021805 5.278183 3.824266 1.345771 12 C 4.088692 3.015635 5.833345 2.422624 1.446184 13 C 4.036797 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808963 5.597710 2.963037 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267825 17 C 1.714705 6.345603 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244470 7.978234 9.177930 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734051 10.830309 6.072831 7.052422 22 C 6.073968 9.959523 11.626018 6.959851 7.963183 23 C 6.764815 10.225824 11.206182 6.764761 8.010563 24 C 6.297196 9.316565 9.900824 5.608237 7.150699 25 C 4.981853 7.997112 8.964120 4.470308 6.127115 26 C 5.267685 2.375001 3.626988 2.359588 3.018943 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035677 4.684276 29 C 7.843591 3.617407 2.352822 4.949386 5.156984 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610748 1.354533 4.068748 3.687877 3.684021 32 H 8.004061 6.922259 6.827656 4.796023 3.125272 33 H 6.778794 3.415985 5.095983 4.316985 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246686 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361474 6.575294 7.302169 38 H 6.770360 10.821822 12.674759 7.980901 8.810995 39 H 7.122470 9.755544 9.738048 5.796379 7.478881 40 H 4.926281 7.377180 7.954330 3.623162 5.631063 41 H 6.561191 4.513804 2.589675 2.250743 3.782266 42 H 8.877062 4.504802 2.597535 5.993739 6.126442 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151683 2.316256 6.157918 3.361806 2.072340 45 H 3.496625 3.845481 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468070 4.882076 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191976 11.285777 7.632635 0.000000 10 C 1.321785 1.358185 5.746812 9.971493 0.000000 11 C 2.203600 1.322266 5.675256 11.354397 2.087132 12 C 2.434560 3.603242 3.376422 10.049543 3.473545 13 C 3.298539 4.421950 2.970838 10.012509 4.295788 14 C 4.611646 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944870 3.172309 10.365028 6.792024 16 C 4.715925 6.436303 1.304995 8.894184 5.989411 17 C 6.035488 8.042897 2.306719 7.760583 7.351289 18 C 5.249681 7.376243 1.378657 6.862566 6.556936 19 C 8.258409 10.409512 6.486788 1.163181 9.122545 20 C 5.640051 7.879827 2.462897 5.393198 6.865521 21 C 6.551574 8.803862 3.732642 4.832384 7.731843 22 C 7.276981 9.528781 4.877847 3.510261 8.350374 23 C 7.204005 9.418888 5.089921 2.592233 8.186498 24 C 6.382726 8.558216 4.252101 3.510965 7.368823 25 C 5.549509 7.751115 2.871180 4.833634 6.668329 26 C 4.025753 4.383106 4.427476 11.346584 4.661265 27 C 4.400404 4.501913 5.182645 11.510870 4.789650 28 C 5.486624 5.080463 6.532144 12.823988 5.638003 29 C 6.179199 5.532213 7.208577 13.916883 6.309592 30 C 5.919139 5.431492 6.690827 13.791373 6.212117 31 C 4.911357 4.876149 5.366192 12.572854 5.437279 32 H 2.101011 2.151116 6.367339 9.677883 1.081925 33 H 3.232455 2.149209 6.169129 12.297761 3.147015 34 H 3.259032 5.052394 1.909166 8.164060 4.405571 35 H 5.086670 6.132220 3.322114 10.948007 6.144753 36 H 6.905418 8.931124 3.350740 7.717315 8.204689 37 H 6.918030 9.122079 4.073497 5.635882 8.121062 38 H 8.106620 10.337687 5.835991 3.492965 9.147542 39 H 6.643652 8.709119 4.891970 3.494597 7.511323 40 H 5.140448 7.238476 2.525339 5.647573 6.237471 41 H 4.191287 4.574247 4.924600 10.701390 4.596537 42 H 7.127236 6.259274 8.281617 14.917960 7.135552 43 H 6.715956 6.098121 7.452817 14.705651 6.979616 44 H 3.262331 3.955783 4.086575 10.979612 4.118018 45 H 2.523949 4.187082 2.766766 9.224338 3.751689 46 H 5.647111 6.983147 2.990330 9.638428 6.682048 47 H 6.642247 7.932047 3.470389 10.546056 7.752097 48 H 6.087277 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798781 2.543996 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391917 8.972301 8.928731 8.920191 9.263473 20 C 7.398473 5.368954 5.283192 4.933639 5.478400 21 C 8.385254 6.411809 6.528684 6.146396 6.769185 22 C 9.267076 7.491997 7.595347 7.344708 7.885268 23 C 9.273068 7.683517 7.629579 7.543540 7.934340 24 C 8.390450 6.839742 6.598439 6.599147 6.872938 25 C 7.412183 5.641168 5.343153 5.237148 5.562525 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750014 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373486 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642811 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410023 2.664942 1.923682 2.471600 3.067171 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671775 37 H 8.624463 6.564716 6.820900 6.312938 7.046937 38 H 10.102350 8.352786 8.556921 8.275477 8.863713 39 H 8.642993 7.296950 6.939627 7.074877 7.214822 40 H 6.866435 5.154978 4.627410 4.613628 4.791183 41 H 4.043552 3.828278 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732535 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429053 2.800966 24 C 5.545389 4.944537 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763583 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127007 8.529815 7.904014 11.855474 8.746311 29 C 6.579275 8.992528 8.553770 12.908695 9.547264 30 C 5.875335 8.224132 7.968030 12.731900 9.097779 31 C 4.534173 6.862470 6.616149 11.492465 7.770222 32 H 6.775209 7.952546 7.069754 8.922560 7.168487 33 H 5.731834 7.624316 7.225372 11.305256 8.091918 34 H 2.424962 4.174891 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675949 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888303 7.131446 6.270168 9.754735 6.898845 42 H 7.643389 10.059171 9.630046 13.925765 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380717 5.140495 5.009561 9.886039 6.131326 45 H 2.556095 3.926749 3.539929 8.133377 4.485728 46 H 2.767021 4.796517 4.187920 8.574011 5.084247 47 H 2.690501 4.482192 4.395345 9.435559 5.581936 48 H 3.436352 5.706916 5.403329 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036871 9.077980 9.032043 7.923382 6.713087 27 C 8.699049 9.606443 9.360528 8.138304 7.054106 28 C 10.082309 10.989712 10.719052 9.474677 8.415064 29 C 10.847272 11.854352 11.709784 10.519743 9.378707 30 C 10.332487 11.439687 11.458107 10.362618 9.132396 31 C 8.979033 10.110202 10.190368 9.147515 7.885493 32 H 7.943629 8.395257 8.128039 7.365061 6.854882 33 H 9.105250 10.071990 10.136102 9.237120 8.178817 34 H 5.104351 5.999798 5.847219 4.730693 3.536773 35 H 6.804395 8.074370 8.403292 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248793 9.041562 8.664542 7.390551 6.407672 42 H 11.924368 12.920357 12.746740 11.536006 10.416945 43 H 11.065023 12.224420 12.325616 11.275706 10.012775 44 H 7.095818 8.254554 8.567909 7.791595 6.555209 45 H 5.426064 6.526894 6.826061 6.107598 4.917586 46 H 6.441024 7.428546 7.307740 6.150732 4.920196 47 H 6.779442 7.936114 8.091526 7.126719 5.814431 48 H 7.832109 8.935126 8.935181 7.822342 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629901 5.619066 6.440076 7.202248 7.211436 33 H 3.172077 3.703037 4.116871 4.106656 3.623227 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302220 8.312808 9.601028 10.033283 9.220304 37 H 8.340941 9.144512 10.515102 11.166611 10.527343 38 H 10.056285 10.630401 12.016021 12.851381 12.390606 39 H 8.145704 8.175638 9.457359 10.594633 10.579484 40 H 5.894192 6.118578 7.456565 8.468922 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058947 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653528 4.732291 5.436891 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402895 48 H 2.666445 3.192164 3.926549 4.232580 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474622 0.000000 33 H 3.117319 4.163051 0.000000 34 H 4.435089 5.036646 4.986971 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860575 8.756931 8.545835 5.217595 5.207685 37 H 9.150212 8.398920 9.278570 5.632681 6.818060 38 H 11.044911 9.150100 10.910396 7.023272 8.942724 39 H 9.441986 7.419296 9.515348 5.019757 8.084180 40 H 7.127340 6.491074 7.595135 2.753088 5.630433 41 H 3.369629 5.282305 4.264255 3.172370 4.523660 42 H 3.390745 7.983878 4.873758 6.933489 6.066398 43 H 2.136478 7.999740 4.121410 6.557029 4.578821 44 H 2.812316 5.156040 2.675541 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022571 46 H 4.247107 7.425424 6.268186 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887868 5.748528 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804985 10.087244 7.326267 5.427380 42 H 11.096040 12.249672 13.922760 11.569308 9.486828 43 H 9.734050 11.176895 13.144236 11.544609 9.236353 44 H 6.031459 7.107698 9.061888 8.306686 6.113732 45 H 4.832179 5.528406 7.345200 6.678913 4.606639 46 H 5.807445 6.876696 8.453533 6.377390 4.041543 47 H 5.372298 6.965105 8.864928 7.545355 5.158024 48 H 6.703051 8.112080 9.924215 8.087382 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994778 4.537598 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766833 4.410028 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557189 5.128727 4.539435 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845345802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000015 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 367. 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 3.77D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3328 1967. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 0.000000618 0.000000270 2 9 0.000000260 0.000001071 0.000000617 3 9 -0.000000381 0.000000427 -0.000000063 4 8 -0.000000125 0.000000020 -0.000000228 5 7 0.000000664 -0.000000152 0.000000273 6 7 0.000000706 -0.000000570 0.000000347 7 7 0.000000871 -0.000000508 0.000000427 8 7 -0.000000184 0.000000020 -0.000000154 9 7 -0.000000410 -0.000002006 -0.000001083 10 6 0.000000857 -0.000000710 0.000000227 11 6 0.000000831 0.000000053 0.000000596 12 6 0.000000468 0.000000138 0.000000343 13 6 0.000000073 0.000000361 0.000000183 14 6 -0.000000178 0.000000572 0.000000153 15 6 -0.000000556 0.000000781 -0.000000031 16 6 -0.000000121 0.000000383 0.000000054 17 6 -0.000000067 0.000000230 -0.000000003 18 6 -0.000000164 -0.000000089 -0.000000058 19 6 -0.000000539 -0.000001570 -0.000001079 20 6 -0.000000190 -0.000000492 -0.000000325 21 6 -0.000000066 -0.000000671 -0.000000319 22 6 0.000000020 -0.000001117 -0.000000583 23 6 -0.000000287 -0.000001301 -0.000000654 24 6 -0.000000491 -0.000001108 -0.000000633 25 6 -0.000000337 -0.000000761 -0.000000536 26 6 0.000000047 0.000000517 0.000000278 27 6 -0.000000142 0.000000365 0.000000029 28 6 -0.000000206 0.000000582 0.000000099 29 6 -0.000000047 0.000000932 0.000000356 30 6 0.000000134 0.000001079 0.000000496 31 6 0.000000117 0.000000921 0.000000414 32 1 0.000000929 -0.000001055 0.000000190 33 1 0.000000854 0.000000201 0.000000685 34 1 -0.000000143 -0.000000168 -0.000000092 35 1 -0.000000034 0.000000880 0.000000347 36 1 0.000000015 0.000000175 0.000000074 37 1 0.000000069 -0.000000488 -0.000000161 38 1 -0.000000038 -0.000001172 -0.000000526 39 1 -0.000000612 -0.000001273 -0.000000915 40 1 -0.000000498 -0.000000586 -0.000000585 41 1 -0.000000266 0.000000095 -0.000000128 42 1 -0.000000084 0.000001065 0.000000395 43 1 0.000000222 0.000001356 0.000000712 44 1 0.000000589 0.000000428 0.000000566 45 1 0.000000477 0.000000055 0.000000371 46 1 -0.000000704 0.000000526 -0.000000263 47 1 -0.000000705 0.000000973 -0.000000073 48 1 -0.000000596 0.000000972 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002006 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000038 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= 6.37D-12 DEPred=-6.33D-12 R=-1.01D+00 Trust test=-1.01D+00 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.53608123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 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0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000021 0.000004 NO Predicted change in Energy=-1.014126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979011 6.698543 2 9 0 -1.994852 10.816555 2.790161 3 9 0 2.389860 9.347520 -0.042765 4 8 0 1.083863 8.428604 4.478996 5 7 0 1.111216 11.213435 5.091373 6 7 0 2.123746 10.940270 5.942232 7 7 0 2.684202 12.647518 4.567205 8 7 0 -0.489079 7.380159 6.492150 9 7 0 3.766015 4.200576 11.973165 10 6 0 3.039602 11.825023 5.587921 11 6 0 1.462957 12.228919 4.281330 12 6 0 -0.109882 10.438919 5.113596 13 6 0 -0.053385 9.196318 4.181822 14 6 0 -1.352371 8.343989 4.379153 15 6 0 -1.368973 7.118750 3.455542 16 6 0 -1.474969 7.895317 5.809769 17 6 0 -2.183589 7.277627 8.053904 18 6 0 -0.863878 7.030631 7.772013 19 6 0 2.981154 4.682665 11.262832 20 6 0 0.123824 6.434239 8.682000 21 6 0 -0.110424 6.363707 10.063710 22 6 0 0.820136 5.787990 10.913046 23 6 0 2.016448 5.274524 10.390344 24 6 0 2.266066 5.346402 9.012742 25 6 0 1.325715 5.921521 8.172206 26 6 0 0.070947 9.646302 2.730035 27 6 0 1.187496 9.285902 1.973627 28 6 0 1.301718 9.710972 0.658689 29 6 0 0.337332 10.494436 0.043746 30 6 0 -0.781225 10.861125 0.785601 31 6 0 -0.893294 10.436209 2.099750 32 1 0 3.996167 11.881747 6.090243 33 1 0 0.807125 12.628789 3.520625 34 1 0 0.900370 7.982358 5.329518 35 1 0 -2.211012 8.978545 4.143416 36 1 0 -2.733785 7.069904 8.960447 37 1 0 -1.020512 6.777283 10.485576 38 1 0 0.631014 5.740876 11.980036 39 1 0 3.191121 4.949403 8.608503 40 1 0 1.514291 5.970380 7.105659 41 1 0 1.960589 8.673587 2.420557 42 1 0 0.460213 10.807777 -0.986851 43 1 0 -1.568147 11.472149 0.357355 44 1 0 -0.941389 11.088178 4.835033 45 1 0 -0.252759 10.114974 6.145854 46 1 0 -0.488799 6.497078 3.635188 47 1 0 -2.263932 6.518197 3.637241 48 1 0 -1.370862 7.426652 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926371 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446422 3.885969 5.610342 2.851498 0.000000 6 N 5.936391 5.187842 6.199020 3.087213 1.350480 7 N 7.632553 5.329527 5.677010 4.513103 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383733 9 N 9.349359 12.699856 13.144102 9.012921 10.177780 10 C 7.217039 5.847238 6.185855 4.073118 2.083091 11 C 6.596607 4.021791 5.278201 3.824288 1.345771 12 C 4.088685 3.015638 5.833345 2.422624 1.446184 13 C 4.036795 2.886379 4.882565 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715612 3.808965 5.597712 2.963035 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267827 17 C 1.714705 6.345599 9.526643 4.978047 5.926459 18 C 2.543279 6.358552 8.776420 4.073326 5.346277 19 C 8.189045 11.583238 12.244469 7.978233 9.177937 20 C 3.982949 7.642464 9.473312 4.750201 6.058734 21 C 4.699425 8.734039 10.830300 6.072821 7.052404 22 C 6.073968 9.959513 11.626009 6.959842 7.963169 23 C 6.764814 10.225822 11.206181 6.764760 8.010568 24 C 6.297194 9.316572 9.900832 5.608246 7.150726 25 C 4.981851 7.997120 8.964129 4.470319 6.127143 26 C 5.267683 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684269 29 C 7.843590 3.617407 2.352822 4.949385 5.156975 30 C 6.931104 2.343744 3.610120 4.799674 4.716474 31 C 5.610745 1.354533 4.068748 3.687877 3.684013 32 H 8.004072 6.922246 6.827614 4.796023 3.125272 33 H 6.778772 3.415969 5.096030 4.317015 2.136106 34 H 4.101051 4.781560 5.739658 0.977851 3.246695 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256435 10.606465 6.041846 6.850008 37 H 4.423625 8.745540 11.361457 6.575276 7.302132 38 H 6.770361 10.821806 12.674745 7.980887 8.810968 39 H 7.122468 9.755557 9.738064 5.796396 7.478924 40 H 4.926278 7.377196 7.954348 3.623188 5.631114 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126433 43 H 7.373268 2.555470 4.509985 5.769250 5.445810 44 H 4.151665 2.316261 6.157923 3.361807 2.072339 45 H 3.496622 3.845489 6.772845 2.721915 2.044254 46 H 4.208795 4.651897 5.471657 2.629841 5.188887 47 H 3.463762 4.389286 6.573073 3.945369 5.962498 48 H 4.611298 3.468073 4.882078 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450129 6.443615 0.000000 9 N 9.191990 11.285804 7.632634 0.000000 10 C 1.321785 1.358185 5.746827 9.971520 0.000000 11 C 2.203600 1.322266 5.675265 11.354413 2.087132 12 C 2.434560 3.603242 3.376420 10.049537 3.473545 13 C 3.298532 4.421955 2.970837 10.012506 4.295786 14 C 4.611647 5.903359 2.477700 10.051605 5.733074 15 C 5.743407 6.944875 3.172308 10.365025 6.792023 16 C 4.715934 6.436309 1.304995 8.894183 5.989420 17 C 6.035499 8.042896 2.306719 7.760582 7.351299 18 C 5.249693 7.376251 1.378657 6.862565 6.556951 19 C 8.258423 10.409537 6.486787 1.163181 9.122571 20 C 5.640065 7.879841 2.462896 5.393197 6.865540 21 C 6.551567 8.803850 3.732640 4.832384 7.731838 22 C 7.276976 9.528775 4.877845 3.510261 8.350375 23 C 7.204020 9.418911 5.089920 2.592233 8.186523 24 C 6.382762 8.558266 4.252102 3.510964 7.368873 25 C 5.549547 7.751164 2.871182 4.833633 6.668378 26 C 4.025736 4.383103 4.427475 11.346582 4.661250 27 C 4.400378 4.501915 5.182645 11.510868 4.789630 28 C 5.486596 5.080459 6.532144 12.823985 5.637976 29 C 6.179173 5.532200 7.208577 13.916881 6.309564 30 C 5.919118 5.431474 6.690827 13.791370 6.212092 31 C 4.911342 4.876135 5.366191 12.572852 5.437261 32 H 2.101011 2.151116 6.367358 9.677920 1.081925 33 H 3.232455 2.149209 6.169134 12.297774 3.147015 34 H 3.259035 5.052414 1.909168 8.164058 4.405583 35 H 5.086672 6.132216 3.322114 10.948005 6.144752 36 H 6.905430 8.931121 3.350740 7.717312 8.204699 37 H 6.918005 9.122043 4.073492 5.635883 8.121036 38 H 8.106604 10.337666 5.835988 3.492965 9.147528 39 H 6.643702 8.709192 4.891973 3.494596 7.511393 40 H 5.140507 7.238550 2.525344 5.647573 6.237544 41 H 4.191260 4.574258 4.924600 10.701388 4.596521 42 H 7.127208 6.259258 8.281617 14.917958 7.135521 43 H 6.715938 6.098098 7.452817 14.705649 6.979591 44 H 3.262334 3.955778 4.086566 10.979602 4.118018 45 H 2.523956 4.187081 2.766763 9.224327 3.751693 46 H 5.647105 6.983158 2.990328 9.638425 6.682048 47 H 6.642246 7.932051 3.470387 10.546054 7.752098 48 H 6.087268 6.954636 4.179376 11.327150 6.993952 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392030 1.554173 0.000000 14 C 4.798784 2.543997 1.566132 0.000000 15 C 5.900473 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969517 2.522640 1.504326 2.481265 17 C 7.214215 4.789514 4.817900 3.915590 4.672662 18 C 6.679913 4.387724 4.270430 3.670836 4.346816 19 C 10.391931 8.972294 8.928729 8.920189 9.263471 20 C 7.398479 5.368946 5.283189 4.933638 5.478400 21 C 8.385234 6.411785 6.528671 6.146392 6.769189 22 C 9.267062 7.491976 7.595335 7.344704 7.885270 23 C 9.273080 7.683510 7.629576 7.543539 7.934338 24 C 8.390487 6.839751 6.598446 6.599148 6.872932 25 C 7.412220 5.641180 5.343161 5.237150 5.562519 26 C 3.318753 2.518393 1.525001 2.538000 2.998040 27 C 3.750030 3.587763 2.534549 3.622800 3.664445 28 C 4.414701 4.729557 3.809677 4.770187 4.655598 29 C 4.715143 5.089838 4.354474 5.125941 5.093828 30 C 4.373481 4.400056 3.851707 4.424454 4.634587 31 C 3.677638 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220390 6.637049 7.642808 33 H 1.081057 2.859019 3.599933 4.874424 5.924539 34 H 4.410043 2.664943 1.923682 2.471601 3.067168 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131557 5.747469 5.877197 4.951753 5.671779 37 H 8.624420 6.564678 6.820878 6.312931 7.046943 38 H 10.102321 8.352756 8.556905 8.275472 8.863717 39 H 8.643051 7.296971 6.939641 7.074880 7.214813 40 H 6.866497 5.155007 4.627430 4.613633 4.791171 41 H 4.043575 3.828277 2.726058 3.862698 3.817682 42 H 5.547871 6.138120 5.438361 6.176546 6.057202 43 H 5.015763 5.080938 4.701113 5.099687 5.347010 44 H 2.718227 1.091119 2.189606 2.811994 4.224000 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089404 4.226982 2.788241 2.170327 1.092454 47 H 6.849591 4.710798 3.515027 2.171380 1.092991 48 H 5.882599 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429052 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486885 3.718496 1.402609 26 C 3.865302 6.247970 5.756490 10.291531 6.763581 27 C 4.872210 7.236515 6.551006 10.521233 7.366523 28 C 6.127007 8.529814 7.904013 11.855472 8.746310 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875334 8.224130 7.968028 12.731898 9.097777 31 C 4.534172 6.862467 6.616147 11.492462 7.770219 32 H 6.775221 7.952563 7.069775 8.922595 7.168513 33 H 5.731831 7.624298 7.225367 11.305267 8.091918 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829048 2.741554 2.729861 4.583109 2.163347 38 H 6.866511 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408585 40 H 3.784230 4.035143 2.687722 4.592601 2.152538 41 H 4.888304 7.131445 6.270167 9.754733 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786902 8.671807 13.628010 9.876387 44 H 3.380707 5.140476 5.009546 9.886028 6.131312 45 H 2.556096 3.926741 3.539920 8.133366 4.485717 46 H 2.767021 4.796521 4.187921 8.574008 5.084247 47 H 2.690502 4.482199 4.395348 9.435558 5.581937 48 H 3.436352 5.706919 5.403329 10.241737 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036860 9.077969 9.032040 7.923389 6.713096 27 C 8.699039 9.606433 9.360526 8.138312 7.054115 28 C 10.082299 10.989702 10.719050 9.474684 8.415073 29 C 10.847262 11.854342 11.709783 10.519751 9.378716 30 C 10.332475 11.439677 11.458105 10.362625 9.132404 31 C 8.979021 10.110192 10.190365 9.147522 7.885501 32 H 7.943632 8.395265 8.128072 7.365120 6.854938 33 H 9.105225 10.071971 10.136110 9.237154 8.178850 34 H 5.104342 5.999789 5.847218 4.730701 3.536784 35 H 6.804390 8.074367 8.403291 7.546325 6.171303 36 H 2.932222 4.252800 5.275671 5.288828 4.291812 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248783 9.041552 8.664540 7.390560 6.407682 42 H 11.924357 12.920347 12.746738 11.536013 10.416953 43 H 11.065011 12.224409 12.325614 11.275713 10.012782 44 H 7.095787 8.254527 8.567897 7.791599 6.555214 45 H 5.426035 6.526869 6.826050 6.107602 4.917594 46 H 6.441029 7.428549 7.307738 6.150725 4.920189 47 H 6.779452 7.936121 8.091525 7.126710 5.814421 48 H 7.832111 8.935127 8.935179 7.822337 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629882 5.619037 6.440039 7.202210 7.211406 33 H 3.172100 3.703077 4.116911 4.106684 3.623237 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302218 8.312807 9.601027 10.033282 9.220301 37 H 8.340921 9.144493 10.515084 11.166592 10.527323 38 H 10.056269 10.630386 12.016006 12.851365 12.390591 39 H 8.145719 8.175654 9.457374 10.594648 10.579498 40 H 5.894212 6.118598 7.456584 8.468939 8.314560 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936605 4.994405 4.058953 45 H 3.462985 4.491011 5.717395 6.142306 5.437677 46 H 3.324188 3.653531 4.732294 5.436894 5.220207 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926551 4.232582 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474600 0.000000 33 H 3.117326 4.163051 0.000000 34 H 4.435089 5.036655 4.986994 0.000000 35 H 2.835091 7.123748 4.777165 3.475619 0.000000 36 H 7.860572 8.756949 8.545813 5.217595 5.207686 37 H 9.150192 8.398903 9.278520 5.632666 6.818052 38 H 11.044896 9.150093 10.910362 7.023260 8.942719 39 H 9.442000 7.419376 9.515404 5.019771 8.084184 40 H 7.127358 6.491151 7.595194 2.753113 5.630438 41 H 3.369629 5.282278 4.264300 3.172367 4.523660 42 H 3.390745 7.983837 4.873784 6.933488 6.066398 43 H 2.136478 7.999710 4.121409 6.557029 4.578821 44 H 2.812321 5.156042 2.675529 3.644545 2.557504 45 H 4.109068 4.601951 3.786087 2.558156 3.022579 46 H 4.247109 7.425421 6.268207 2.646998 3.063004 47 H 4.426437 8.600798 6.839907 3.875613 2.512435 48 H 3.062675 7.887857 5.748544 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312347 0.000000 38 H 4.712335 2.456641 0.000000 39 H 6.302769 4.960081 4.306718 0.000000 40 H 4.763963 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804968 10.087229 7.326283 5.427401 42 H 11.096039 12.249654 13.922745 11.569323 9.486844 43 H 9.734047 11.176875 13.144220 11.544622 9.236368 44 H 6.031439 7.107652 9.061852 8.306701 6.113753 45 H 4.832171 5.528364 7.345166 6.678928 4.606665 46 H 5.807450 6.876703 8.453538 6.377379 4.041528 47 H 5.372306 6.965121 8.864941 7.545340 5.158003 48 H 6.703056 8.112084 9.924218 8.087374 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994785 4.537605 0.000000 45 H 4.566656 7.201652 6.089244 1.771889 0.000000 46 H 3.494570 6.391087 6.054793 4.766829 4.410026 47 H 4.896182 6.870494 5.981924 4.905971 4.824393 48 H 3.557189 5.128730 4.539438 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845278622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000021 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3108 758. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000019 0.000000651 0.000000210 2 9 0.000000367 0.000001031 0.000000648 3 9 -0.000000334 0.000000408 -0.000000085 4 8 -0.000000131 -0.000000064 0.000000060 5 7 0.000000702 -0.000000085 0.000000526 6 7 0.000000577 -0.000000526 0.000000069 7 7 0.000001060 -0.000000364 0.000000504 8 7 -0.000000186 0.000000049 -0.000000061 9 7 -0.000000410 -0.000002001 -0.000001079 10 6 0.000000866 -0.000000717 0.000000359 11 6 0.000000751 -0.000000266 0.000000401 12 6 0.000000435 0.000000239 0.000000414 13 6 -0.000000011 0.000000259 0.000000113 14 6 -0.000000140 0.000000665 0.000000134 15 6 -0.000000580 0.000000777 -0.000000102 16 6 -0.000000140 0.000000430 0.000000116 17 6 -0.000000025 0.000000165 0.000000104 18 6 -0.000000104 -0.000000095 -0.000000219 19 6 -0.000000335 -0.000001702 -0.000000890 20 6 -0.000000212 -0.000000504 -0.000000365 21 6 -0.000000085 -0.000000683 -0.000000283 22 6 -0.000000244 -0.000001019 -0.000000473 23 6 -0.000000283 -0.000001287 -0.000000768 24 6 -0.000000400 -0.000001102 -0.000000793 25 6 -0.000000405 -0.000000684 -0.000000574 26 6 -0.000000037 0.000000554 0.000000154 27 6 -0.000000209 0.000000400 0.000000072 28 6 -0.000000178 0.000000568 0.000000112 29 6 -0.000000073 0.000000924 0.000000313 30 6 0.000000078 0.000001098 0.000000546 31 6 0.000000169 0.000000851 0.000000513 32 1 0.000000933 -0.000001030 0.000000212 33 1 0.000000853 0.000000222 0.000000637 34 1 -0.000000156 -0.000000071 -0.000000224 35 1 -0.000000005 0.000000864 0.000000339 36 1 -0.000000038 0.000000190 0.000000069 37 1 0.000000077 -0.000000542 -0.000000161 38 1 -0.000000043 -0.000001207 -0.000000502 39 1 -0.000000574 -0.000001259 -0.000000917 40 1 -0.000000468 -0.000000580 -0.000000536 41 1 -0.000000289 0.000000118 -0.000000162 42 1 -0.000000088 0.000001084 0.000000358 43 1 0.000000225 0.000001367 0.000000691 44 1 0.000000597 0.000000429 0.000000586 45 1 0.000000479 0.000000004 0.000000287 46 1 -0.000000711 0.000000519 -0.000000262 47 1 -0.000000695 0.000000980 -0.000000076 48 1 -0.000000598 0.000000943 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002001 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000037 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 3.23D-11 DEPred=-1.01D-11 R=-3.18D+00 Trust test=-3.18D+00 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.54361930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726748D-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 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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 0.000021 0.000004 NO Predicted change in Energy=-1.016387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979011 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389849 9.347511 -0.042772 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940274 5.942254 7 7 0 2.684229 12.647492 4.567207 8 7 0 -0.489078 7.380167 6.492152 9 7 0 3.766020 4.200582 11.973165 10 6 0 3.039604 11.825013 5.587943 11 6 0 1.462986 12.228898 4.281317 12 6 0 -0.109882 10.438926 5.113591 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118755 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981159 4.682670 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363679 10.063707 22 6 0 0.820125 5.787962 10.913042 23 6 0 2.016451 5.274528 10.390344 24 6 0 2.266083 5.346436 9.012746 25 6 0 1.325731 5.921554 8.172210 26 6 0 0.070943 9.646302 2.730032 27 6 0 1.187490 9.285899 1.973622 28 6 0 1.301709 9.710966 0.658683 29 6 0 0.337323 10.494430 0.043741 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436210 2.099747 32 1 0 3.996161 11.881738 6.090281 33 1 0 0.807171 12.628760 3.520593 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069900 8.960447 37 1 0 -1.020537 6.777228 10.485571 38 1 0 0.630991 5.740825 11.980029 39 1 0 3.191150 4.949461 8.608509 40 1 0 1.514318 5.970435 7.105666 41 1 0 1.960583 8.673584 2.420552 42 1 0 0.460202 10.807769 -0.986858 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941384 11.088191 4.835022 45 1 0 -0.252767 10.114985 6.145849 46 1 0 -0.488806 6.497082 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370870 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795453 0.000000 5 N 5.446426 3.885975 5.610349 2.851490 0.000000 6 N 5.936382 5.187849 6.199052 3.087219 1.350480 7 N 7.632558 5.329543 5.677010 4.513084 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177774 10 C 7.217034 5.847251 6.185883 4.073113 2.083091 11 C 6.596619 4.021805 5.278183 3.824265 1.345771 12 C 4.088692 3.015635 5.833345 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808964 5.597710 2.963037 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267825 17 C 1.714705 6.345603 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244470 7.978234 9.177931 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734051 10.830309 6.072831 7.052422 22 C 6.073968 9.959523 11.626018 6.959851 7.963183 23 C 6.764815 10.225824 11.206183 6.764761 8.010563 24 C 6.297196 9.316566 9.900824 5.608237 7.150700 25 C 4.981853 7.997113 8.964120 4.470308 6.127115 26 C 5.267684 2.375001 3.626988 2.359588 3.018943 27 C 6.424918 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035677 4.684276 29 C 7.843591 3.617407 2.352822 4.949386 5.156984 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687877 3.684021 32 H 8.004060 6.922259 6.827657 4.796023 3.125272 33 H 6.778793 3.415985 5.095983 4.316985 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246686 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361474 6.575294 7.302169 38 H 6.770360 10.821822 12.674759 7.980901 8.810995 39 H 7.122470 9.755544 9.738048 5.796379 7.478882 40 H 4.926281 7.377181 7.954330 3.623163 5.631064 41 H 6.561191 4.513804 2.589675 2.250743 3.782266 42 H 8.877062 4.504802 2.597535 5.993739 6.126442 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151682 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845481 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389285 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191976 11.285777 7.632635 0.000000 10 C 1.321785 1.358185 5.746812 9.971493 0.000000 11 C 2.203600 1.322266 5.675256 11.354397 2.087132 12 C 2.434560 3.603242 3.376422 10.049543 3.473545 13 C 3.298539 4.421950 2.970838 10.012509 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944870 3.172309 10.365028 6.792024 16 C 4.715925 6.436303 1.304995 8.894184 5.989410 17 C 6.035487 8.042896 2.306719 7.760583 7.351289 18 C 5.249680 7.376243 1.378657 6.862565 6.556936 19 C 8.258410 10.409512 6.486788 1.163181 9.122545 20 C 5.640051 7.879827 2.462897 5.393198 6.865521 21 C 6.551574 8.803862 3.732643 4.832384 7.731843 22 C 7.276981 9.528781 4.877847 3.510261 8.350374 23 C 7.204006 9.418888 5.089921 2.592233 8.186498 24 C 6.382727 8.558217 4.252101 3.510965 7.368824 25 C 5.549510 7.751116 2.871180 4.833634 6.668330 26 C 4.025753 4.383106 4.427476 11.346584 4.661265 27 C 4.400404 4.501913 5.182645 11.510870 4.789650 28 C 5.486625 5.080463 6.532144 12.823988 5.638003 29 C 6.179199 5.532214 7.208577 13.916884 6.309592 30 C 5.919139 5.431492 6.690827 13.791373 6.212117 31 C 4.911357 4.876149 5.366192 12.572855 5.437279 32 H 2.101011 2.151116 6.367339 9.677884 1.081925 33 H 3.232455 2.149209 6.169129 12.297761 3.147015 34 H 3.259033 5.052394 1.909166 8.164060 4.405571 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905418 8.931124 3.350740 7.717315 8.204689 37 H 6.918029 9.122079 4.073497 5.635882 8.121061 38 H 8.106620 10.337687 5.835991 3.492965 9.147542 39 H 6.643653 8.709120 4.891970 3.494597 7.511324 40 H 5.140449 7.238477 2.525339 5.647573 6.237472 41 H 4.191287 4.574247 4.924600 10.701390 4.596538 42 H 7.127236 6.259274 8.281617 14.917960 7.135553 43 H 6.715956 6.098121 7.452817 14.705652 6.979616 44 H 3.262331 3.955783 4.086575 10.979613 4.118018 45 H 2.523949 4.187081 2.766766 9.224338 3.751688 46 H 5.647111 6.983147 2.990330 9.638427 6.682048 47 H 6.642247 7.932047 3.470389 10.546056 7.752097 48 H 6.087277 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798781 2.543996 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391917 8.972301 8.928732 8.920191 9.263473 20 C 7.398473 5.368954 5.283192 4.933639 5.478399 21 C 8.385254 6.411809 6.528684 6.146396 6.769185 22 C 9.267076 7.491997 7.595347 7.344708 7.885268 23 C 9.273068 7.683517 7.629579 7.543540 7.934340 24 C 8.390450 6.839743 6.598440 6.599147 6.872937 25 C 7.412184 5.641169 5.343153 5.237148 5.562524 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750013 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373486 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114001 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410023 2.664943 1.923682 2.471600 3.067170 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624463 6.564716 6.820899 6.312938 7.046937 38 H 10.102350 8.352786 8.556921 8.275477 8.863712 39 H 8.642993 7.296951 6.939627 7.074877 7.214821 40 H 6.866435 5.154979 4.627410 4.613628 4.791182 41 H 4.043552 3.828278 2.726059 3.862697 3.817680 42 H 5.547869 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732535 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944537 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763583 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127006 8.529815 7.904014 11.855475 8.746311 29 C 6.579275 8.992528 8.553770 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731900 9.097779 31 C 4.534172 6.862470 6.616149 11.492465 7.770222 32 H 6.775209 7.952546 7.069754 8.922560 7.168488 33 H 5.731834 7.624316 7.225373 11.305256 8.091918 34 H 2.424962 4.174891 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675948 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888303 7.131446 6.270168 9.754736 6.898845 42 H 7.643389 10.059171 9.630046 13.925765 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380717 5.140495 5.009561 9.886040 6.131326 45 H 2.556095 3.926749 3.539929 8.133378 4.485728 46 H 2.767021 4.796517 4.187920 8.574011 5.084247 47 H 2.690501 4.482192 4.395345 9.435559 5.581935 48 H 3.436352 5.706916 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713087 27 C 8.699049 9.606443 9.360528 8.138304 7.054107 28 C 10.082309 10.989712 10.719052 9.474677 8.415064 29 C 10.847272 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439687 11.458108 10.362618 9.132397 31 C 8.979033 10.110202 10.190368 9.147515 7.885493 32 H 7.943629 8.395257 8.128039 7.365062 6.854883 33 H 9.105250 10.071990 10.136102 9.237121 8.178817 34 H 5.104351 5.999798 5.847220 4.730693 3.536774 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664542 7.390552 6.407673 42 H 11.924368 12.920357 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325616 11.275706 10.012775 44 H 7.095818 8.254554 8.567910 7.791596 6.555209 45 H 5.426064 6.526895 6.826062 6.107599 4.917586 46 H 6.441024 7.428545 7.307740 6.150732 4.920196 47 H 6.779442 7.936113 8.091526 7.126719 5.814431 48 H 7.832108 8.935126 8.935181 7.822341 6.540125 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619066 6.440077 7.202248 7.211436 33 H 3.172077 3.703037 4.116870 4.106656 3.623226 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340941 9.144512 10.515102 11.166611 10.527343 38 H 10.056284 10.630401 12.016021 12.851381 12.390606 39 H 8.145704 8.175639 9.457359 10.594634 10.579485 40 H 5.894193 6.118578 7.456565 8.468922 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995994 4.936600 4.994399 4.058947 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653529 4.732291 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402895 48 H 2.666445 3.192164 3.926549 4.232580 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474622 0.000000 33 H 3.117319 4.163052 0.000000 34 H 4.435089 5.036646 4.986971 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860575 8.756930 8.545835 5.217595 5.207685 37 H 9.150212 8.398920 9.278570 5.632681 6.818060 38 H 11.044911 9.150099 10.910396 7.023272 8.942724 39 H 9.441986 7.419298 9.515349 5.019758 8.084180 40 H 7.127341 6.491075 7.595136 2.753089 5.630433 41 H 3.369629 5.282305 4.264255 3.172370 4.523660 42 H 3.390745 7.983879 4.873758 6.933489 6.066398 43 H 2.136478 7.999741 4.121410 6.557029 4.578821 44 H 2.812316 5.156040 2.675541 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022571 46 H 4.247107 7.425424 6.268186 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875614 2.512435 48 H 3.062673 7.887868 5.748528 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804985 10.087244 7.326267 5.427380 42 H 11.096039 12.249672 13.922760 11.569309 9.486828 43 H 9.734050 11.176895 13.144236 11.544609 9.236353 44 H 6.031458 7.107698 9.061888 8.306686 6.113732 45 H 4.832179 5.528406 7.345200 6.678914 4.606640 46 H 5.807445 6.876696 8.453532 6.377390 4.041543 47 H 5.372298 6.965105 8.864928 7.545355 5.158023 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994778 4.537598 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845402562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000021 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 12. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3487. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2421 1731. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000018 0.000000600 0.000000307 2 9 0.000000236 0.000001079 0.000000631 3 9 -0.000000402 0.000000433 -0.000000046 4 8 -0.000000099 0.000000016 -0.000000264 5 7 0.000000520 -0.000000166 0.000000181 6 7 0.000000836 -0.000000610 0.000000487 7 7 0.000000784 -0.000000608 0.000000461 8 7 -0.000000126 -0.000000014 -0.000000127 9 7 -0.000000484 -0.000001962 -0.000001150 10 6 0.000000854 -0.000000624 0.000000129 11 6 0.000001020 0.000000189 0.000000612 12 6 0.000000432 0.000000065 0.000000324 13 6 0.000000093 0.000000360 0.000000219 14 6 -0.000000164 0.000000563 0.000000144 15 6 -0.000000556 0.000000782 -0.000000024 16 6 -0.000000184 0.000000403 0.000000016 17 6 -0.000000047 0.000000232 -0.000000030 18 6 -0.000000218 -0.000000095 0.000000018 19 6 -0.000000189 -0.000001782 -0.000000766 20 6 -0.000000192 -0.000000487 -0.000000314 21 6 -0.000000076 -0.000000652 -0.000000417 22 6 -0.000000172 -0.000001028 -0.000000526 23 6 -0.000000422 -0.000001222 -0.000000757 24 6 -0.000000469 -0.000001090 -0.000000859 25 6 -0.000000411 -0.000000728 -0.000000529 26 6 0.000000038 0.000000516 0.000000309 27 6 -0.000000082 0.000000348 -0.000000023 28 6 -0.000000226 0.000000602 0.000000069 29 6 -0.000000041 0.000000922 0.000000385 30 6 0.000000170 0.000001068 0.000000467 31 6 0.000000078 0.000000961 0.000000362 32 1 0.000000893 -0.000001070 0.000000178 33 1 0.000000838 0.000000189 0.000000689 34 1 -0.000000158 -0.000000176 -0.000000068 35 1 -0.000000041 0.000000895 0.000000344 36 1 0.000000034 0.000000182 0.000000049 37 1 0.000000093 -0.000000495 -0.000000155 38 1 -0.000000011 -0.000001186 -0.000000483 39 1 -0.000000569 -0.000001299 -0.000000896 40 1 -0.000000488 -0.000000595 -0.000000577 41 1 -0.000000263 0.000000090 -0.000000115 42 1 -0.000000086 0.000001061 0.000000410 43 1 0.000000224 0.000001351 0.000000721 44 1 0.000000576 0.000000448 0.000000553 45 1 0.000000476 0.000000053 0.000000405 46 1 -0.000000696 0.000000525 -0.000000260 47 1 -0.000000707 0.000000975 -0.000000070 48 1 -0.000000596 0.000000980 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001962 RMS 0.000000588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000049 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= -2.27D-11 DEPred=-1.02D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.74149148D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11187 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 -0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 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3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000025 0.000004 NO Predicted change in Energy=-1.436021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979012 6.698544 2 9 0 -1.994851 10.816554 2.790161 3 9 0 2.389862 9.347522 -0.042763 4 8 0 1.083863 8.428603 4.478996 5 7 0 1.111215 11.213436 5.091373 6 7 0 2.123748 10.940271 5.942228 7 7 0 2.684196 12.647523 4.567205 8 7 0 -0.489078 7.380158 6.492149 9 7 0 3.766013 4.200573 11.973166 10 6 0 3.039600 11.825027 5.587917 11 6 0 1.462952 12.228923 4.281331 12 6 0 -0.109882 10.438918 5.113596 13 6 0 -0.053384 9.196317 4.181822 14 6 0 -1.352370 8.343987 4.379152 15 6 0 -1.368971 7.118749 3.455542 16 6 0 -1.474969 7.895316 5.809768 17 6 0 -2.183588 7.277628 8.053904 18 6 0 -0.863878 7.030630 7.772013 19 6 0 2.981153 4.682662 11.262832 20 6 0 0.123823 6.434239 8.682000 21 6 0 -0.110422 6.363713 10.063711 22 6 0 0.820139 5.787995 10.913047 23 6 0 2.016447 5.274522 10.390344 24 6 0 2.266062 5.346394 9.012741 25 6 0 1.325711 5.921514 8.172205 26 6 0 0.070948 9.646302 2.730036 27 6 0 1.187498 9.285903 1.973627 28 6 0 1.301719 9.710973 0.658690 29 6 0 0.337333 10.494437 0.043747 30 6 0 -0.781224 10.861125 0.785602 31 6 0 -0.893293 10.436209 2.099750 32 1 0 3.996167 11.881752 6.090237 33 1 0 0.807117 12.628794 3.520629 34 1 0 0.900370 7.982357 5.329518 35 1 0 -2.211012 8.978544 4.143415 36 1 0 -2.733784 7.069906 8.960448 37 1 0 -1.020507 6.777294 10.485577 38 1 0 0.631018 5.740886 11.980038 39 1 0 3.191114 4.949389 8.608501 40 1 0 1.514285 5.970368 7.105657 41 1 0 1.960591 8.673588 2.420558 42 1 0 0.460215 10.807779 -0.986850 43 1 0 -1.568146 11.472149 0.357355 44 1 0 -0.941391 11.088176 4.835034 45 1 0 -0.252758 10.114973 6.145855 46 1 0 -0.488797 6.497077 3.635188 47 1 0 -2.263930 6.518195 3.637240 48 1 0 -1.370859 7.426651 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926370 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446421 3.885967 5.610341 2.851499 0.000000 6 N 5.936393 5.187841 6.199015 3.087213 1.350480 7 N 7.632551 5.329523 5.677010 4.513107 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383735 9 N 9.349359 12.699856 13.144102 9.012921 10.177783 10 C 7.217040 5.847235 6.185851 4.073120 2.083091 11 C 6.596604 4.021788 5.278203 3.824292 1.345771 12 C 4.088683 3.015638 5.833344 2.422624 1.446184 13 C 4.036794 2.886379 4.882565 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715613 3.808966 5.597713 2.963034 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267828 17 C 1.714705 6.345598 9.526643 4.978047 5.926458 18 C 2.543279 6.358551 8.776420 4.073326 5.346278 19 C 8.189045 11.583238 12.244469 7.978234 9.177940 20 C 3.982949 7.642463 9.473312 4.750201 6.058735 21 C 4.699425 8.734037 10.830298 6.072819 7.052401 22 C 6.073969 9.959511 11.626007 6.959840 7.963167 23 C 6.764814 10.225822 11.206182 6.764760 8.010571 24 C 6.297194 9.316573 9.900834 5.608248 7.150733 25 C 4.981850 7.997122 8.964131 4.470322 6.127150 26 C 5.267682 2.375002 3.626988 2.359587 3.018937 27 C 6.424918 3.624495 2.348469 2.650014 3.666271 28 C 7.595265 4.078340 1.344689 4.035675 4.684268 29 C 7.843590 3.617407 2.352822 4.949385 5.156974 30 C 6.931104 2.343744 3.610120 4.799674 4.716473 31 C 5.610744 1.354533 4.068748 3.687877 3.684012 32 H 8.004073 6.922243 6.827608 4.796024 3.125272 33 H 6.778768 3.415966 5.096037 4.317019 2.136106 34 H 4.101051 4.781560 5.739658 0.977851 3.246697 35 H 2.845503 2.292663 6.231234 3.357268 4.114676 36 H 2.448743 7.256434 10.606465 6.041846 6.850007 37 H 4.423625 8.745536 11.361454 6.575273 7.302125 38 H 6.770362 10.821804 12.674742 7.980884 8.810964 39 H 7.122467 9.755560 9.738068 5.796400 7.478934 40 H 4.926277 7.377200 7.954353 3.623194 5.631126 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877061 4.504802 2.597534 5.993737 6.126431 43 H 7.373267 2.555470 4.509984 5.769250 5.445808 44 H 4.151661 2.316261 6.157924 3.361807 2.072339 45 H 3.496621 3.845490 6.772844 2.721914 2.044255 46 H 4.208796 4.651898 5.471658 2.629841 5.188887 47 H 3.463764 4.389287 6.573073 3.945368 5.962499 48 H 4.611299 3.468074 4.882078 3.364855 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450133 6.443619 0.000000 9 N 9.191995 11.285812 7.632634 0.000000 10 C 1.321785 1.358185 5.746831 9.971528 0.000000 11 C 2.203600 1.322266 5.675267 11.354418 2.087131 12 C 2.434561 3.603242 3.376420 10.049537 3.473545 13 C 3.298531 4.421956 2.970837 10.012507 4.295785 14 C 4.611647 5.903359 2.477700 10.051605 5.733075 15 C 5.743407 6.944876 3.172307 10.365025 6.792023 16 C 4.715936 6.436310 1.304995 8.894183 5.989422 17 C 6.035501 8.042896 2.306719 7.760582 7.351301 18 C 5.249696 7.376253 1.378657 6.862565 6.556955 19 C 8.258428 10.409545 6.486787 1.163181 9.122579 20 C 5.640069 7.879845 2.462896 5.393198 6.865545 21 C 6.551566 8.803848 3.732639 4.832384 7.731838 22 C 7.276976 9.528775 4.877845 3.510262 8.350376 23 C 7.204024 9.418917 5.089920 2.592233 8.186530 24 C 6.382771 8.558278 4.252103 3.510965 7.368885 25 C 5.549557 7.751174 2.871183 4.833634 6.668390 26 C 4.025733 4.383102 4.427475 11.346582 4.661247 27 C 4.400374 4.501915 5.182645 11.510868 4.789627 28 C 5.486591 5.080458 6.532144 12.823986 5.637972 29 C 6.179168 5.532197 7.208577 13.916882 6.309559 30 C 5.919115 5.431471 6.690827 13.791371 6.212088 31 C 4.911339 4.876133 5.366191 12.572853 5.437258 32 H 2.101011 2.151116 6.367362 9.677930 1.081925 33 H 3.232455 2.149209 6.169136 12.297778 3.147015 34 H 3.259037 5.052418 1.909168 8.164058 4.405586 35 H 5.086673 6.132215 3.322114 10.948005 6.144752 36 H 6.905432 8.931120 3.350740 7.717312 8.204700 37 H 6.918001 9.122036 4.073491 5.635884 8.121031 38 H 8.106601 10.337662 5.835987 3.492965 9.147526 39 H 6.643715 8.709209 4.891973 3.494596 7.511410 40 H 5.140521 7.238566 2.525345 5.647574 6.237560 41 H 4.191257 4.574260 4.924601 10.701389 4.596519 42 H 7.127203 6.259255 8.281617 14.917958 7.135516 43 H 6.715935 6.098094 7.452817 14.705649 6.979586 44 H 3.262335 3.955778 4.086565 10.979601 4.118018 45 H 2.523957 4.187081 2.766763 9.224326 3.751693 46 H 5.647105 6.983160 2.990327 9.638423 6.682049 47 H 6.642246 7.932052 3.470387 10.546054 7.752098 48 H 6.087266 6.954636 4.179376 11.327149 6.993951 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392031 1.554173 0.000000 14 C 4.798784 2.543996 1.566132 0.000000 15 C 5.900474 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969516 2.522640 1.504326 2.481265 17 C 7.214214 4.789511 4.817899 3.915590 4.672663 18 C 6.679913 4.387723 4.270430 3.670836 4.346816 19 C 10.391936 8.972295 8.928729 8.920189 9.263470 20 C 7.398480 5.368946 5.283189 4.933638 5.478399 21 C 8.385231 6.411780 6.528669 6.146392 6.769189 22 C 9.267061 7.491972 7.595333 7.344704 7.885271 23 C 9.273084 7.683510 7.629576 7.543539 7.934338 24 C 8.390496 6.839754 6.598448 6.599148 6.872930 25 C 7.412229 5.641183 5.343163 5.237150 5.562517 26 C 3.318754 2.518393 1.525001 2.538000 2.998041 27 C 3.750032 3.587763 2.534549 3.622800 3.664445 28 C 4.414702 4.729557 3.809677 4.770187 4.655598 29 C 4.715143 5.089838 4.354474 5.125941 5.093828 30 C 4.373479 4.400057 3.851707 4.424454 4.634588 31 C 3.677637 3.114002 2.564723 3.127909 3.615243 32 H 3.132067 4.460407 5.220390 6.637050 7.642808 33 H 1.081057 2.859019 3.599936 4.874424 5.924541 34 H 4.410047 2.664943 1.923682 2.471601 3.067168 35 H 4.907341 2.736547 2.168930 1.093389 2.154307 36 H 8.131555 5.747466 5.877196 4.951753 5.671781 37 H 8.624412 6.564671 6.820874 6.312930 7.046944 38 H 10.102317 8.352751 8.556902 8.275471 8.863718 39 H 8.643064 7.296976 6.939644 7.074881 7.214811 40 H 6.866510 5.155014 4.627435 4.613633 4.791168 41 H 4.043579 3.828276 2.726058 3.862698 3.817682 42 H 5.547871 6.138120 5.438361 6.176546 6.057203 43 H 5.015760 5.080938 4.701113 5.099687 5.347011 44 H 2.718226 1.091119 2.189606 2.811993 4.224000 45 H 3.299833 1.091289 2.177408 2.732540 4.178645 46 H 6.089407 4.226981 2.788241 2.170327 1.092454 47 H 6.849592 4.710798 3.515027 2.171380 1.092991 48 H 5.882600 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944534 3.764649 2.452510 2.425280 25 C 4.161828 3.764070 2.486884 3.718497 1.402609 26 C 3.865302 6.247970 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551006 10.521233 7.366523 28 C 6.127007 8.529814 7.904013 11.855473 8.746310 29 C 6.579276 8.992526 8.553769 12.908694 9.547262 30 C 5.875334 8.224129 7.968028 12.731899 9.097777 31 C 4.534172 6.862466 6.616147 11.492463 7.770219 32 H 6.775223 7.952566 7.069780 8.922605 7.168520 33 H 5.731831 7.624295 7.225367 11.305271 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829047 2.741555 2.729861 4.583109 2.163347 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187384 5.883511 4.634031 2.675948 3.408586 40 H 3.784230 4.035142 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270168 9.754734 6.898844 42 H 7.643389 10.059170 9.630045 13.925764 10.617329 43 H 6.521597 8.786902 8.671807 13.628011 9.876387 44 H 3.380705 5.140472 5.009544 9.886028 6.131310 45 H 2.556096 3.926739 3.539919 8.133365 4.485716 46 H 2.767021 4.796522 4.187921 8.574007 5.084246 47 H 2.690502 4.482200 4.395348 9.435557 5.581937 48 H 3.436352 5.706920 5.403329 10.241736 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036858 9.077968 9.032041 7.923391 6.713098 27 C 8.699037 9.606432 9.360527 8.138314 7.054118 28 C 10.082297 10.989701 10.719050 9.474686 8.415075 29 C 10.847260 11.854340 11.709783 10.519753 9.378717 30 C 10.332473 11.439675 11.458105 10.362627 9.132406 31 C 8.979019 10.110190 10.190366 9.147523 7.885503 32 H 7.943634 8.395268 8.128081 7.365134 6.854951 33 H 9.105220 10.071968 10.136113 9.237162 8.178857 34 H 5.104340 5.999788 5.847218 4.730702 3.536786 35 H 6.804390 8.074366 8.403291 7.546326 6.171303 36 H 2.932223 4.252800 5.275671 5.288827 4.291811 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248781 9.041551 8.664540 7.390562 6.407684 42 H 11.924355 12.920346 12.746739 11.536014 10.416955 43 H 11.065009 12.224408 12.325614 11.275714 10.012784 44 H 7.095782 8.254523 8.567896 7.791601 6.555216 45 H 5.426030 6.526865 6.826049 6.107604 4.917596 46 H 6.441029 7.428549 7.307737 6.150723 4.920186 47 H 6.779454 7.936123 8.091524 7.126707 5.814418 48 H 7.832111 8.935127 8.935178 7.822335 6.540119 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629879 5.619033 6.440033 7.202204 7.211400 33 H 3.172104 3.703083 4.116917 4.106687 3.623238 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302217 8.312807 9.601027 10.033281 9.220301 37 H 8.340917 9.144490 10.515081 11.166588 10.527320 38 H 10.056266 10.630384 12.016004 12.851363 12.390588 39 H 8.145722 8.175658 9.457378 10.594651 10.579501 40 H 5.894216 6.118602 7.456588 8.468943 8.314564 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995999 4.936606 4.994406 4.058954 45 H 3.462985 4.491011 5.717394 6.142306 5.437678 46 H 3.324188 3.653532 4.732295 5.436895 5.220208 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926551 4.232583 3.843514 31 32 33 34 35 31 C 0.000000 32 H 6.474596 0.000000 33 H 3.117326 4.163051 0.000000 34 H 4.435089 5.036658 4.986998 0.000000 35 H 2.835090 7.123749 4.777163 3.475619 0.000000 36 H 7.860571 8.756952 8.545809 5.217595 5.207686 37 H 9.150188 8.398900 9.278511 5.632663 6.818051 38 H 11.044893 9.150093 10.910356 7.023258 8.942718 39 H 9.442003 7.419395 9.515416 5.019774 8.084185 40 H 7.127361 6.491169 7.595206 2.753119 5.630439 41 H 3.369630 5.282275 4.264307 3.172367 4.523660 42 H 3.390745 7.983830 4.873788 6.933488 6.066397 43 H 2.136478 7.999705 4.121407 6.557029 4.578820 44 H 2.812322 5.156042 2.675527 3.644545 2.557503 45 H 4.109069 4.601952 3.786086 2.558156 3.022581 46 H 4.247110 7.425421 6.268210 2.646997 3.063004 47 H 4.426438 8.600799 6.839908 3.875612 2.512435 48 H 3.062676 7.887855 5.748546 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312350 0.000000 38 H 4.712336 2.456641 0.000000 39 H 6.302768 4.960081 4.306718 0.000000 40 H 4.763962 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804965 10.087227 7.326287 5.427406 42 H 11.096038 12.249650 13.922742 11.569326 9.486848 43 H 9.734047 11.176871 13.144217 11.544625 9.236372 44 H 6.031435 7.107644 9.061846 8.306706 6.113758 45 H 4.832169 5.528356 7.345160 6.678932 4.606671 46 H 5.807451 6.876704 8.453539 6.377376 4.041524 47 H 5.372308 6.965124 8.864943 7.545336 5.157998 48 H 6.703057 8.112085 9.924219 8.087372 5.702727 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481231 5.994786 4.537606 0.000000 45 H 4.566655 7.201653 6.089245 1.771889 0.000000 46 H 3.494570 6.391088 6.054793 4.766829 4.410026 47 H 4.896183 6.870495 5.981924 4.905970 4.824393 48 H 3.557189 5.128731 4.539439 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844559898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000024 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3052 2484. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000659 0.000000193 2 9 0.000000387 0.000001024 0.000000641 3 9 -0.000000319 0.000000403 -0.000000096 4 8 -0.000000144 -0.000000064 0.000000090 5 7 0.000000733 -0.000000079 0.000000574 6 7 0.000000530 -0.000000497 -0.000000010 7 7 0.000001115 -0.000000315 0.000000498 8 7 -0.000000208 0.000000067 -0.000000073 9 7 -0.000000391 -0.000002011 -0.000001062 10 6 0.000000869 -0.000000760 0.000000417 11 6 0.000000668 -0.000000351 0.000000386 12 6 0.000000459 0.000000281 0.000000424 13 6 -0.000000025 0.000000264 0.000000096 14 6 -0.000000146 0.000000674 0.000000135 15 6 -0.000000585 0.000000774 -0.000000109 16 6 -0.000000119 0.000000418 0.000000141 17 6 -0.000000034 0.000000162 0.000000118 18 6 -0.000000068 -0.000000090 -0.000000275 19 6 -0.000000456 -0.000001629 -0.000000998 20 6 -0.000000201 -0.000000510 -0.000000366 21 6 -0.000000064 -0.000000699 -0.000000268 22 6 -0.000000173 -0.000001054 -0.000000479 23 6 -0.000000267 -0.000001293 -0.000000769 24 6 -0.000000397 -0.000001113 -0.000000704 25 6 -0.000000396 -0.000000687 -0.000000557 26 6 -0.000000036 0.000000558 0.000000123 27 6 -0.000000252 0.000000412 0.000000109 28 6 -0.000000163 0.000000555 0.000000126 29 6 -0.000000077 0.000000928 0.000000296 30 6 0.000000053 0.000001105 0.000000569 31 6 0.000000198 0.000000819 0.000000546 32 1 0.000000950 -0.000001023 0.000000221 33 1 0.000000851 0.000000231 0.000000625 34 1 -0.000000147 -0.000000065 -0.000000242 35 1 0.000000003 0.000000855 0.000000343 36 1 -0.000000058 0.000000189 0.000000086 37 1 0.000000066 -0.000000544 -0.000000155 38 1 -0.000000044 -0.000001209 -0.000000519 39 1 -0.000000588 -0.000001248 -0.000000913 40 1 -0.000000464 -0.000000579 -0.000000533 41 1 -0.000000294 0.000000122 -0.000000168 42 1 -0.000000087 0.000001088 0.000000345 43 1 0.000000223 0.000001371 0.000000684 44 1 0.000000607 0.000000419 0.000000598 45 1 0.000000483 0.000000007 0.000000259 46 1 -0.000000715 0.000000520 -0.000000263 47 1 -0.000000693 0.000000979 -0.000000078 48 1 -0.000000598 0.000000937 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002011 RMS 0.000000586 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 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= -2.86D-11 DEPred=-1.44D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.87237440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726749D-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 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.558945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979012 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347510 -0.042773 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123734 10.940274 5.942255 7 7 0 2.684230 12.647491 4.567207 8 7 0 -0.489078 7.380168 6.492152 9 7 0 3.766020 4.200582 11.973165 10 6 0 3.039604 11.825013 5.587945 11 6 0 1.462988 12.228897 4.281316 12 6 0 -0.109883 10.438927 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118756 3.455545 16 6 0 -1.474969 7.895324 5.809772 17 6 0 -2.183589 7.277626 8.053904 18 6 0 -0.863877 7.030633 7.772015 19 6 0 2.981159 4.682670 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363677 10.063707 22 6 0 0.820124 5.787961 10.913042 23 6 0 2.016451 5.274528 10.390344 24 6 0 2.266084 5.346437 9.012746 25 6 0 1.325731 5.921556 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187489 9.285899 1.973622 28 6 0 1.301708 9.710966 0.658683 29 6 0 0.337322 10.494430 0.043740 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893299 10.436210 2.099747 32 1 0 3.996160 11.881738 6.090284 33 1 0 0.807173 12.628758 3.520591 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020538 6.777226 10.485571 38 1 0 0.630990 5.740822 11.980029 39 1 0 3.191151 4.949464 8.608509 40 1 0 1.514319 5.970438 7.105667 41 1 0 1.960582 8.673584 2.420552 42 1 0 0.460201 10.807768 -0.986858 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941384 11.088191 4.835021 45 1 0 -0.252768 10.114985 6.145849 46 1 0 -0.488806 6.497083 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370871 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446426 3.885975 5.610349 2.851490 0.000000 6 N 5.936381 5.187850 6.199054 3.087219 1.350480 7 N 7.632557 5.329544 5.677010 4.513083 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177774 10 C 7.217033 5.847251 6.185885 4.073113 2.083092 11 C 6.596619 4.021805 5.278182 3.824264 1.345771 12 C 4.088692 3.015635 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808964 5.597710 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345603 9.526643 4.978048 5.926461 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978235 9.177931 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734052 10.830310 6.072832 7.052423 22 C 6.073968 9.959524 11.626018 6.959851 7.963184 23 C 6.764815 10.225824 11.206183 6.764761 8.010563 24 C 6.297196 9.316565 9.900824 5.608237 7.150699 25 C 4.981853 7.997112 8.964120 4.470308 6.127114 26 C 5.267684 2.375001 3.626988 2.359588 3.018943 27 C 6.424918 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035677 4.684277 29 C 7.843591 3.617407 2.352822 4.949386 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687877 3.684021 32 H 8.004059 6.922260 6.827660 4.796023 3.125272 33 H 6.778794 3.415985 5.095980 4.316983 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745562 11.361475 6.575295 7.302170 38 H 6.770360 10.821823 12.674760 7.980901 8.810996 39 H 7.122470 9.755544 9.738048 5.796379 7.478881 40 H 4.926281 7.377180 7.954329 3.623162 5.631062 41 H 6.561191 4.513804 2.589675 2.250744 3.782266 42 H 8.877062 4.504802 2.597535 5.993739 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445821 44 H 4.151683 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389285 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450116 6.443601 0.000000 9 N 9.191976 11.285776 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971492 0.000000 11 C 2.203600 1.322266 5.675256 11.354397 2.087132 12 C 2.434560 3.603242 3.376423 10.049544 3.473545 13 C 3.298539 4.421950 2.970838 10.012510 4.295788 14 C 4.611646 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172309 10.365028 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989410 17 C 6.035486 8.042896 2.306719 7.760583 7.351288 18 C 5.249680 7.376242 1.378657 6.862566 6.556936 19 C 8.258409 10.409511 6.486788 1.163181 9.122544 20 C 5.640051 7.879826 2.462897 5.393198 6.865520 21 C 6.551574 8.803862 3.732643 4.832384 7.731843 22 C 7.276981 9.528781 4.877848 3.510261 8.350374 23 C 7.204005 9.418887 5.089921 2.592233 8.186497 24 C 6.382726 8.558215 4.252101 3.510965 7.368822 25 C 5.549508 7.751114 2.871180 4.833634 6.668327 26 C 4.025755 4.383106 4.427476 11.346584 4.661266 27 C 4.400405 4.501913 5.182645 11.510870 4.789651 28 C 5.486626 5.080463 6.532144 12.823988 5.638005 29 C 6.179201 5.532214 7.208577 13.916884 6.309594 30 C 5.919140 5.431493 6.690827 13.791373 6.212118 31 C 4.911358 4.876150 5.366192 12.572855 5.437281 32 H 2.101011 2.151116 6.367338 9.677883 1.081925 33 H 3.232455 2.149209 6.169128 12.297761 3.147015 34 H 3.259033 5.052393 1.909166 8.164061 4.405570 35 H 5.086670 6.132221 3.322114 10.948007 6.144753 36 H 6.905417 8.931124 3.350740 7.717315 8.204688 37 H 6.918030 9.122080 4.073497 5.635882 8.121062 38 H 8.106621 10.337688 5.835991 3.492965 9.147543 39 H 6.643651 8.709117 4.891970 3.494597 7.511322 40 H 5.140446 7.238474 2.525339 5.647573 6.237469 41 H 4.191289 4.574247 4.924600 10.701391 4.596539 42 H 7.127238 6.259275 8.281617 14.917961 7.135554 43 H 6.715957 6.098122 7.452817 14.705652 6.979617 44 H 3.262330 3.955783 4.086576 10.979613 4.118018 45 H 2.523948 4.187081 2.766767 9.224339 3.751688 46 H 5.647112 6.983146 2.990330 9.638427 6.682048 47 H 6.642247 7.932046 3.470389 10.546056 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679911 4.387732 4.270433 3.670837 4.346815 19 C 10.391917 8.972302 8.928732 8.920191 9.263473 20 C 7.398473 5.368955 5.283192 4.933639 5.478399 21 C 8.385255 6.411810 6.528685 6.146396 6.769185 22 C 9.267077 7.491998 7.595347 7.344708 7.885268 23 C 9.273068 7.683518 7.629579 7.543540 7.934340 24 C 8.390449 6.839742 6.598440 6.599147 6.872937 25 C 7.412182 5.641169 5.343153 5.237148 5.562525 26 C 3.318745 2.518393 1.525001 2.537999 2.998039 27 C 3.750012 3.587764 2.534549 3.622799 3.664443 28 C 4.414687 4.729558 3.809677 4.770186 4.655595 29 C 4.715140 5.089838 4.354474 5.125940 5.093825 30 C 4.373486 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859021 3.599917 4.874420 5.924525 34 H 4.410022 2.664943 1.923682 2.471600 3.067170 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624465 6.564718 6.820900 6.312939 7.046936 38 H 10.102351 8.352787 8.556922 8.275477 8.863712 39 H 8.642991 7.296950 6.939627 7.074877 7.214821 40 H 6.866433 5.154978 4.627409 4.613628 4.791183 41 H 4.043550 3.828278 2.726059 3.862697 3.817680 42 H 5.547869 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732535 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270345 1.429053 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763583 27 C 4.872210 7.236516 6.551007 10.521235 7.366524 28 C 6.127006 8.529815 7.904014 11.855475 8.746311 29 C 6.579275 8.992528 8.553770 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616149 11.492465 7.770222 32 H 6.775208 7.952544 7.069753 8.922559 7.168486 33 H 5.731834 7.624317 7.225373 11.305256 8.091918 34 H 2.424962 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069326 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675949 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270168 9.754736 6.898845 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380717 5.140495 5.009562 9.886040 6.131326 45 H 2.556095 3.926749 3.539929 8.133379 4.485729 46 H 2.767021 4.796517 4.187920 8.574011 5.084246 47 H 2.690501 4.482191 4.395345 9.435559 5.581935 48 H 3.436352 5.706915 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360528 8.138304 7.054106 28 C 10.082310 10.989712 10.719052 9.474677 8.415064 29 C 10.847273 11.854352 11.709785 10.519744 9.378707 30 C 10.332487 11.439687 11.458108 10.362618 9.132396 31 C 8.979034 10.110203 10.190368 9.147515 7.885493 32 H 7.943628 8.395256 8.128038 7.365060 6.854880 33 H 9.105252 10.071991 10.136102 9.237119 8.178816 34 H 5.104352 5.999798 5.847220 4.730693 3.536773 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664542 7.390551 6.407672 42 H 11.924368 12.920358 12.746741 11.536006 10.416945 43 H 11.065023 12.224420 12.325617 11.275706 10.012775 44 H 7.095820 8.254556 8.567910 7.791596 6.555209 45 H 5.426065 6.526896 6.826062 6.107599 4.917586 46 H 6.441024 7.428545 7.307739 6.150732 4.920196 47 H 6.779442 7.936113 8.091525 7.126719 5.814431 48 H 7.832108 8.935126 8.935181 7.822341 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629903 5.619068 6.440079 7.202250 7.211438 33 H 3.172076 3.703035 4.116868 4.106654 3.623225 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340942 9.144512 10.515103 11.166612 10.527344 38 H 10.056285 10.630402 12.016022 12.851382 12.390607 39 H 8.145704 8.175638 9.457359 10.594633 10.579484 40 H 5.894192 6.118577 7.456565 8.468921 8.314543 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744965 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653529 4.732291 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474623 0.000000 33 H 3.117318 4.163052 0.000000 34 H 4.435089 5.036646 4.986969 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860574 8.756929 8.545836 5.217595 5.207685 37 H 9.150213 8.398920 9.278572 5.632682 6.818061 38 H 11.044912 9.150099 10.910398 7.023273 8.942725 39 H 9.441986 7.419294 9.515347 5.019757 8.084180 40 H 7.127340 6.491072 7.595133 2.753088 5.630433 41 H 3.369629 5.282307 4.264252 3.172370 4.523660 42 H 3.390745 7.983881 4.873756 6.933489 6.066398 43 H 2.136478 7.999742 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644547 2.557509 45 H 4.109064 4.601945 3.786094 2.558159 3.022571 46 H 4.247107 7.425424 6.268185 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875614 2.512435 48 H 3.062673 7.887869 5.748527 3.742693 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087245 7.326266 5.427379 42 H 11.096039 12.249673 13.922761 11.569308 9.486827 43 H 9.734050 11.176896 13.144236 11.544609 9.236353 44 H 6.031459 7.107700 9.061890 8.306686 6.113731 45 H 4.832179 5.528408 7.345202 6.678914 4.606639 46 H 5.807445 6.876695 8.453532 6.377390 4.041543 47 H 5.372298 6.965104 8.864927 7.545355 5.158024 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994778 4.537598 0.000000 45 H 4.566661 7.201651 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845344107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000026 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3014 2546. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3052 2484. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000063 0.000000615 0.000000276 2 9 0.000000238 0.000001080 0.000000618 3 9 -0.000000392 0.000000431 -0.000000060 4 8 -0.000000137 0.000000030 -0.000000271 5 7 0.000000680 -0.000000126 0.000000184 6 7 0.000000732 -0.000000545 0.000000406 7 7 0.000000781 -0.000000466 0.000000282 8 7 -0.000000230 0.000000013 -0.000000126 9 7 -0.000000461 -0.000001977 -0.000001129 10 6 0.000000821 -0.000000819 0.000000305 11 6 0.000000874 0.000000076 0.000000689 12 6 0.000000493 0.000000080 0.000000338 13 6 0.000000107 0.000000396 0.000000195 14 6 -0.000000178 0.000000561 0.000000159 15 6 -0.000000546 0.000000785 -0.000000023 16 6 -0.000000079 0.000000363 0.000000044 17 6 -0.000000040 0.000000226 -0.000000009 18 6 -0.000000144 -0.000000092 -0.000000046 19 6 -0.000000318 -0.000001700 -0.000000884 20 6 -0.000000203 -0.000000485 -0.000000321 21 6 -0.000000063 -0.000000662 -0.000000393 22 6 -0.000000079 -0.000001072 -0.000000554 23 6 -0.000000384 -0.000001246 -0.000000709 24 6 -0.000000494 -0.000001088 -0.000000782 25 6 -0.000000380 -0.000000747 -0.000000517 26 6 0.000000055 0.000000505 0.000000308 27 6 -0.000000126 0.000000358 0.000000015 28 6 -0.000000211 0.000000581 0.000000094 29 6 -0.000000039 0.000000936 0.000000354 30 6 0.000000138 0.000001078 0.000000488 31 6 0.000000112 0.000000933 0.000000390 32 1 0.000000940 -0.000001041 0.000000182 33 1 0.000000879 0.000000189 0.000000698 34 1 -0.000000145 -0.000000180 -0.000000067 35 1 -0.000000040 0.000000888 0.000000344 36 1 0.000000022 0.000000172 0.000000073 37 1 0.000000072 -0.000000493 -0.000000157 38 1 -0.000000024 -0.000001189 -0.000000505 39 1 -0.000000585 -0.000001279 -0.000000897 40 1 -0.000000492 -0.000000581 -0.000000580 41 1 -0.000000262 0.000000094 -0.000000125 42 1 -0.000000084 0.000001060 0.000000403 43 1 0.000000223 0.000001353 0.000000716 44 1 0.000000575 0.000000441 0.000000554 45 1 0.000000471 0.000000068 0.000000382 46 1 -0.000000704 0.000000529 -0.000000263 47 1 -0.000000712 0.000000969 -0.000000071 48 1 -0.000000596 0.000000976 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000039 Search for a local minimum. Step number 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= 2.36D-11 DEPred=-1.56D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.21339002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 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-0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.766672D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979011 6.698544 2 9 0 -1.994852 10.816556 2.790160 3 9 0 2.389858 9.347517 -0.042765 4 8 0 1.083862 8.428605 4.478996 5 7 0 1.111217 11.213436 5.091373 6 7 0 2.123745 10.940272 5.942234 7 7 0 2.684205 12.647514 4.567203 8 7 0 -0.489079 7.380161 6.492151 9 7 0 3.766015 4.200575 11.973165 10 6 0 3.039602 11.825023 5.587922 11 6 0 1.462961 12.228916 4.281327 12 6 0 -0.109881 10.438920 5.113595 13 6 0 -0.053385 9.196319 4.181822 14 6 0 -1.352371 8.343990 4.379154 15 6 0 -1.368974 7.118752 3.455543 16 6 0 -1.474969 7.895319 5.809770 17 6 0 -2.183589 7.277627 8.053904 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981155 4.682664 11.262831 20 6 0 0.123824 6.434240 8.682000 21 6 0 -0.110427 6.363700 10.063709 22 6 0 0.820133 5.787982 10.913045 23 6 0 2.016448 5.274523 10.390344 24 6 0 2.266069 5.346409 9.012743 25 6 0 1.325718 5.921528 8.172207 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187495 9.285901 1.973626 28 6 0 1.301716 9.710970 0.658688 29 6 0 0.337331 10.494435 0.043746 30 6 0 -0.781225 10.861124 0.785600 31 6 0 -0.893294 10.436209 2.099749 32 1 0 3.996166 11.881748 6.090247 33 1 0 0.807132 12.628784 3.520618 34 1 0 0.900369 7.982360 5.329519 35 1 0 -2.211013 8.978547 4.143417 36 1 0 -2.733785 7.069904 8.960448 37 1 0 -1.020518 6.777270 10.485575 38 1 0 0.631008 5.740863 11.980035 39 1 0 3.191127 4.949415 8.608504 40 1 0 1.514297 5.970392 7.105661 41 1 0 1.960588 8.673586 2.420557 42 1 0 0.460212 10.807775 -0.986852 43 1 0 -1.568147 11.472149 0.357354 44 1 0 -0.941389 11.088180 4.835032 45 1 0 -0.252760 10.114977 6.145854 46 1 0 -0.488800 6.497079 3.635189 47 1 0 -2.263933 6.518198 3.637242 48 1 0 -1.370864 7.426653 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926372 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446423 3.885969 5.610343 2.851497 0.000000 6 N 5.936391 5.187843 6.199025 3.087215 1.350480 7 N 7.632554 5.329528 5.677009 4.513100 2.192174 8 N 2.556075 5.270759 7.407016 2.761552 4.383733 9 N 9.349359 12.699857 13.144101 9.012921 10.177781 10 C 7.217040 5.847239 6.185858 4.073118 2.083091 11 C 6.596609 4.021792 5.278197 3.824285 1.345771 12 C 4.088686 3.015638 5.833345 2.422624 1.446184 13 C 4.036795 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715611 3.808965 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162258 2.933082 4.267828 17 C 1.714705 6.345600 9.526643 4.978047 5.926460 18 C 2.543279 6.358553 8.776419 4.073326 5.346278 19 C 8.189045 11.583239 12.244468 7.978234 9.177938 20 C 3.982949 7.642464 9.473312 4.750201 6.058735 21 C 4.699424 8.734043 10.830301 6.072823 7.052410 22 C 6.073968 9.959516 11.626010 6.959844 7.963174 23 C 6.764815 10.225823 11.206181 6.764760 8.010569 24 C 6.297195 9.316571 9.900829 5.608244 7.150722 25 C 4.981851 7.997118 8.964126 4.470317 6.127139 26 C 5.267683 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684270 29 C 7.843590 3.617407 2.352822 4.949385 5.156976 30 C 6.931105 2.343744 3.610120 4.799674 4.716475 31 C 5.610746 1.354533 4.068748 3.687877 3.684014 32 H 8.004072 6.922247 6.827619 4.796024 3.125272 33 H 6.778776 3.415970 5.096022 4.317010 2.136106 34 H 4.101051 4.781560 5.739658 0.977851 3.246694 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256437 10.606464 6.041847 6.850010 37 H 4.423625 8.745546 11.361460 6.575280 7.302142 38 H 6.770361 10.821811 12.674747 7.980890 8.810977 39 H 7.122468 9.755555 9.738059 5.796392 7.478916 40 H 4.926279 7.377193 7.954343 3.623182 5.631104 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126434 43 H 7.373269 2.555470 4.509984 5.769250 5.445811 44 H 4.151667 2.316261 6.157923 3.361807 2.072339 45 H 3.496624 3.845488 6.772845 2.721915 2.044254 46 H 4.208794 4.651897 5.471656 2.629842 5.188886 47 H 3.463761 4.389286 6.573072 3.945369 5.962498 48 H 4.611297 3.468072 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450129 6.443614 0.000000 9 N 9.191991 11.285804 7.632634 0.000000 10 C 1.321785 1.358185 5.746827 9.971520 0.000000 11 C 2.203600 1.322266 5.675264 11.354413 2.087132 12 C 2.434560 3.603242 3.376420 10.049539 3.473545 13 C 3.298534 4.421954 2.970838 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733075 15 C 5.743408 6.944874 3.172308 10.365025 6.792023 16 C 4.715934 6.436308 1.304995 8.894183 5.989420 17 C 6.035499 8.042897 2.306719 7.760582 7.351299 18 C 5.249693 7.376251 1.378657 6.862565 6.556951 19 C 8.258424 10.409537 6.486787 1.163181 9.122571 20 C 5.640065 7.879841 2.462896 5.393198 6.865539 21 C 6.551572 8.803856 3.732640 4.832384 7.731844 22 C 7.276981 9.528780 4.877846 3.510262 8.350379 23 C 7.204020 9.418910 5.089920 2.592233 8.186522 24 C 6.382757 8.558259 4.252102 3.510965 7.368866 25 C 5.549542 7.751156 2.871182 4.833634 6.668371 26 C 4.025738 4.383102 4.427475 11.346582 4.661251 27 C 4.400382 4.501913 5.182645 11.510868 4.789632 28 C 5.486599 5.080458 6.532144 12.823986 5.637979 29 C 6.179176 5.532200 7.208577 13.916881 6.309567 30 C 5.919121 5.431475 6.690827 13.791371 6.212095 31 C 4.911344 4.876136 5.366191 12.572853 5.437263 32 H 2.101011 2.151116 6.367357 9.677919 1.081925 33 H 3.232455 2.149208 6.169134 12.297774 3.147015 34 H 3.259036 5.052412 1.909168 8.164059 4.405582 35 H 5.086672 6.132216 3.322114 10.948006 6.144752 36 H 6.905430 8.931123 3.350740 7.717313 8.204699 37 H 6.918014 9.122054 4.073493 5.635883 8.121046 38 H 8.106611 10.337675 5.835988 3.492965 9.147537 39 H 6.643694 8.709180 4.891972 3.494596 7.511382 40 H 5.140496 7.238537 2.525343 5.647573 6.237531 41 H 4.191264 4.574256 4.924600 10.701388 4.596523 42 H 7.127211 6.259259 8.281617 14.917958 7.135524 43 H 6.715940 6.098100 7.452817 14.705650 6.979593 44 H 3.262333 3.955779 4.086568 10.979604 4.118018 45 H 2.523955 4.187081 2.766764 9.224329 3.751692 46 H 5.647107 6.983156 2.990328 9.638425 6.682048 47 H 6.642247 7.932050 3.470387 10.546054 7.752098 48 H 6.087270 6.954635 4.179377 11.327150 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900471 3.918925 2.564086 1.534451 0.000000 16 C 5.454139 2.969517 2.522640 1.504326 2.481264 17 C 7.214218 4.789515 4.817901 3.915590 4.672661 18 C 6.679913 4.387726 4.270431 3.670836 4.346816 19 C 10.391931 8.972296 8.928729 8.920189 9.263471 20 C 7.398479 5.368948 5.283189 4.933638 5.478399 21 C 8.385241 6.411790 6.528674 6.146393 6.769188 22 C 9.267068 7.491981 7.595338 7.344705 7.885269 23 C 9.273080 7.683512 7.629576 7.543539 7.934338 24 C 8.390482 6.839749 6.598444 6.599148 6.872933 25 C 7.412214 5.641177 5.343159 5.237149 5.562520 26 C 3.318751 2.518393 1.525001 2.538000 2.998040 27 C 3.750026 3.587763 2.534549 3.622800 3.664444 28 C 4.414698 4.729557 3.809677 4.770186 4.655597 29 C 4.715142 5.089838 4.354474 5.125941 5.093827 30 C 4.373480 4.400056 3.851707 4.424454 4.634587 31 C 3.677637 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220391 6.637050 7.642809 33 H 1.081057 2.859019 3.599930 4.874423 5.924536 34 H 4.410041 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131560 5.747471 5.877197 4.951753 5.671778 37 H 8.624431 6.564687 6.820883 6.312933 7.046941 38 H 10.102330 8.352763 8.556909 8.275473 8.863716 39 H 8.643041 7.296966 6.939637 7.074880 7.214814 40 H 6.866485 5.155000 4.627425 4.613631 4.791173 41 H 4.043571 3.828277 2.726058 3.862698 3.817681 42 H 5.547870 6.138120 5.438361 6.176545 6.057202 43 H 5.015763 5.080938 4.701113 5.099687 5.347010 44 H 2.718228 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089402 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161827 3.764071 2.486884 3.718497 1.402609 26 C 3.865302 6.247971 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551006 10.521233 7.366522 28 C 6.127007 8.529814 7.904013 11.855473 8.746310 29 C 6.579276 8.992526 8.553769 12.908694 9.547262 30 C 5.875335 8.224130 7.968029 12.731899 9.097777 31 C 4.534172 6.862468 6.616148 11.492463 7.770220 32 H 6.775220 7.952563 7.069774 8.922594 7.168513 33 H 5.731831 7.624302 7.225369 11.305267 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829049 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883513 4.634031 2.675948 3.408586 40 H 3.784229 4.035144 2.687722 4.592601 2.152538 41 H 4.888304 7.131445 6.270167 9.754733 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786903 8.671808 13.628011 9.876388 44 H 3.380708 5.140479 5.009549 9.886030 6.131314 45 H 2.556097 3.926743 3.539922 8.133368 4.485719 46 H 2.767021 4.796521 4.187921 8.574009 5.084247 47 H 2.690502 4.482197 4.395347 9.435557 5.581936 48 H 3.436352 5.706918 5.403329 10.241737 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077972 9.032041 7.923387 6.713093 27 C 8.699041 9.606435 9.360526 8.138309 7.054113 28 C 10.082301 10.989704 10.719050 9.474682 8.415070 29 C 10.847264 11.854344 11.709783 10.519748 9.378713 30 C 10.332478 11.439679 11.458106 10.362623 9.132402 31 C 8.979024 10.110194 10.190366 9.147520 7.885499 32 H 7.943637 8.395270 8.128071 7.365112 6.854930 33 H 9.105231 10.071976 10.136110 9.237149 8.178844 34 H 5.104344 5.999791 5.847218 4.730699 3.536781 35 H 6.804391 8.074367 8.403292 7.546325 6.171302 36 H 2.932221 4.252799 5.275672 5.288829 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248785 9.041554 8.664540 7.390557 6.407679 42 H 11.924359 12.920349 12.746738 11.536010 10.416951 43 H 11.065014 12.224412 12.325614 11.275711 10.012780 44 H 7.095793 8.254532 8.567899 7.791598 6.555212 45 H 5.426041 6.526874 6.826052 6.107601 4.917591 46 H 6.441027 7.428547 7.307738 6.150726 4.920190 47 H 6.779449 7.936119 8.091525 7.126711 5.814423 48 H 7.832110 8.935127 8.935179 7.822337 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629884 5.619041 6.440044 7.202214 7.211409 33 H 3.172096 3.703070 4.116904 4.106678 3.623234 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033282 9.220302 37 H 8.340926 9.144497 10.515088 11.166596 10.527328 38 H 10.056272 10.630389 12.016009 12.851369 12.390594 39 H 8.145715 8.175650 9.457370 10.594644 10.579495 40 H 5.894207 6.118593 7.456579 8.468935 8.314556 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936605 4.994405 4.058953 45 H 3.462985 4.491011 5.717395 6.142306 5.437677 46 H 3.324187 3.653530 4.732293 5.436893 5.220206 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666446 3.192166 3.926551 4.232582 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474602 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036655 4.986991 0.000000 35 H 2.835091 7.123749 4.777165 3.475619 0.000000 36 H 7.860573 8.756949 8.545817 5.217595 5.207686 37 H 9.150196 8.398912 9.278531 5.632669 6.818054 38 H 11.044899 9.150102 10.910371 7.023263 8.942720 39 H 9.441996 7.419363 9.515394 5.019768 8.084183 40 H 7.127353 6.491138 7.595182 2.753107 5.630436 41 H 3.369629 5.282282 4.264292 3.172367 4.523660 42 H 3.390745 7.983841 4.873779 6.933488 6.066398 43 H 2.136478 7.999714 4.121407 6.557029 4.578821 44 H 2.812321 5.156042 2.675531 3.644546 2.557504 45 H 4.109068 4.601950 3.786088 2.558157 3.022578 46 H 4.247109 7.425422 6.268203 2.646999 3.063004 47 H 4.426437 8.600799 6.839905 3.875613 2.512435 48 H 3.062675 7.887859 5.748540 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312344 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302771 4.960081 4.306718 0.000000 40 H 4.763965 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804971 10.087232 7.326279 5.427396 42 H 11.096039 12.249658 13.922748 11.569319 9.486840 43 H 9.734048 11.176880 13.144224 11.544619 9.236365 44 H 6.031442 7.107661 9.061859 8.306697 6.113747 45 H 4.832173 5.528374 7.345174 6.678924 4.606658 46 H 5.807449 6.876701 8.453537 6.377381 4.041531 47 H 5.372304 6.965117 8.864937 7.545343 5.158007 48 H 6.703055 8.112083 9.924217 8.087375 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994785 4.537605 0.000000 45 H 4.566656 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391086 6.054792 4.766830 4.410027 47 H 4.896182 6.870494 5.981924 4.905972 4.824393 48 H 3.557189 5.128729 4.539437 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844980903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000017 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2211 1155. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000025 0.000000639 0.000000239 2 9 0.000000366 0.000001029 0.000000655 3 9 -0.000000334 0.000000410 -0.000000084 4 8 -0.000000121 -0.000000078 0.000000058 5 7 0.000000586 -0.000000202 0.000000553 6 7 0.000000621 -0.000000489 0.000000070 7 7 0.000001155 -0.000000419 0.000000611 8 7 -0.000000171 0.000000061 -0.000000118 9 7 -0.000000409 -0.000002001 -0.000001078 10 6 0.000000869 -0.000000643 0.000000275 11 6 0.000000800 -0.000000221 0.000000421 12 6 0.000000435 0.000000234 0.000000403 13 6 0.000000001 0.000000268 0.000000127 14 6 -0.000000141 0.000000660 0.000000140 15 6 -0.000000579 0.000000774 -0.000000099 16 6 -0.000000113 0.000000422 0.000000108 17 6 -0.000000079 0.000000173 0.000000104 18 6 -0.000000151 -0.000000084 -0.000000207 19 6 -0.000000436 -0.000001640 -0.000000984 20 6 -0.000000197 -0.000000513 -0.000000329 21 6 -0.000000089 -0.000000688 -0.000000266 22 6 -0.000000151 -0.000001062 -0.000000500 23 6 -0.000000263 -0.000001301 -0.000000732 24 6 -0.000000401 -0.000001115 -0.000000700 25 6 -0.000000372 -0.000000699 -0.000000581 26 6 -0.000000050 0.000000563 0.000000141 27 6 -0.000000192 0.000000397 0.000000051 28 6 -0.000000189 0.000000570 0.000000118 29 6 -0.000000075 0.000000926 0.000000320 30 6 0.000000096 0.000001091 0.000000536 31 6 0.000000160 0.000000855 0.000000508 32 1 0.000000891 -0.000001039 0.000000192 33 1 0.000000807 0.000000241 0.000000595 34 1 -0.000000164 -0.000000071 -0.000000219 35 1 -0.000000004 0.000000873 0.000000334 36 1 -0.000000023 0.000000191 0.000000062 37 1 0.000000077 -0.000000533 -0.000000164 38 1 -0.000000043 -0.000001200 -0.000000513 39 1 -0.000000587 -0.000001257 -0.000000917 40 1 -0.000000475 -0.000000579 -0.000000549 41 1 -0.000000290 0.000000119 -0.000000160 42 1 -0.000000086 0.000001083 0.000000360 43 1 0.000000223 0.000001367 0.000000694 44 1 0.000000596 0.000000433 0.000000577 45 1 0.000000478 0.000000006 0.000000299 46 1 -0.000000710 0.000000520 -0.000000261 47 1 -0.000000695 0.000000981 -0.000000076 48 1 -0.000000598 0.000000946 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002001 RMS 0.000000585 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 0.000000036 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -1.50D-11 DEPred=-7.77D-12 R= 1.93D+00 Trust test= 1.93D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.95354062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 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-3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11409 -0.00000 0.00000 0.00000 0.00000 -3.11409 D13 0.03886 -0.00000 0.00000 0.00000 0.00000 0.03886 D14 -1.55657 -0.00000 0.00000 -0.00001 -0.00001 -1.55659 D15 2.58039 -0.00000 0.00000 -0.00002 -0.00002 2.58038 D16 0.54179 -0.00000 0.00000 -0.00002 -0.00002 0.54177 D17 1.55218 -0.00000 0.00000 -0.00002 -0.00002 1.55216 D18 -0.59404 -0.00000 0.00000 -0.00002 -0.00002 -0.59406 D19 -2.63264 -0.00000 0.00000 -0.00002 -0.00002 -2.63266 D20 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 -0.00000 0.00000 -0.00000 -0.00000 3.13177 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D27 -3.12397 0.00000 0.00000 0.00000 0.00000 -3.12397 D28 0.01389 -0.00000 0.00000 -0.00000 -0.00000 0.01389 D29 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-0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.002615D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979011 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347511 -0.042772 4 8 0 1.083860 8.428609 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940274 5.942254 7 7 0 2.684230 12.647491 4.567207 8 7 0 -0.489078 7.380167 6.492152 9 7 0 3.766020 4.200583 11.973165 10 6 0 3.039605 11.825012 5.587944 11 6 0 1.462987 12.228897 4.281318 12 6 0 -0.109882 10.438926 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118756 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863878 7.030633 7.772014 19 6 0 2.981159 4.682670 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363678 10.063707 22 6 0 0.820125 5.787962 10.913042 23 6 0 2.016451 5.274528 10.390344 24 6 0 2.266083 5.346437 9.012746 25 6 0 1.325731 5.921555 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187489 9.285899 1.973622 28 6 0 1.301708 9.710966 0.658683 29 6 0 0.337322 10.494430 0.043741 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436210 2.099747 32 1 0 3.996161 11.881737 6.090282 33 1 0 0.807172 12.628760 3.520593 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069900 8.960446 37 1 0 -1.020538 6.777227 10.485571 38 1 0 0.630990 5.740824 11.980029 39 1 0 3.191150 4.949463 8.608509 40 1 0 1.514319 5.970436 7.105666 41 1 0 1.960582 8.673584 2.420552 42 1 0 0.460202 10.807769 -0.986858 43 1 0 -1.568154 11.472147 0.357352 44 1 0 -0.941384 11.088191 4.835022 45 1 0 -0.252768 10.114985 6.145849 46 1 0 -0.488806 6.497083 3.635190 47 1 0 -2.263939 6.518203 3.637247 48 1 0 -1.370871 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446426 3.885975 5.610349 2.851490 0.000000 6 N 5.936382 5.187849 6.199053 3.087219 1.350480 7 N 7.632558 5.329544 5.677010 4.513084 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177773 10 C 7.217034 5.847251 6.185884 4.073113 2.083092 11 C 6.596619 4.021805 5.278183 3.824265 1.345771 12 C 4.088692 3.015635 5.833345 2.422624 1.446184 13 C 4.036797 2.886378 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345603 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244470 7.978234 9.177930 20 C 3.982950 7.642466 9.473313 4.750202 6.058730 21 C 4.699424 8.734051 10.830309 6.072831 7.052422 22 C 6.073968 9.959523 11.626018 6.959851 7.963183 23 C 6.764815 10.225824 11.206183 6.764761 8.010562 24 C 6.297196 9.316565 9.900824 5.608237 7.150699 25 C 4.981853 7.997112 8.964120 4.470308 6.127114 26 C 5.267685 2.375001 3.626988 2.359588 3.018943 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035677 4.684277 29 C 7.843591 3.617407 2.352822 4.949386 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610748 1.354533 4.068748 3.687877 3.684021 32 H 8.004060 6.922260 6.827657 4.796022 3.125272 33 H 6.778794 3.415985 5.095982 4.316984 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361474 6.575294 7.302169 38 H 6.770360 10.821822 12.674759 7.980901 8.810995 39 H 7.122470 9.755544 9.738048 5.796379 7.478881 40 H 4.926281 7.377180 7.954330 3.623162 5.631063 41 H 6.561191 4.513804 2.589675 2.250744 3.782266 42 H 8.877062 4.504802 2.597535 5.993739 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151683 2.316256 6.157918 3.361806 2.072340 45 H 3.496625 3.845480 6.772848 2.721918 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468070 4.882076 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450116 6.443601 0.000000 9 N 9.191975 11.285776 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971492 0.000000 11 C 2.203600 1.322266 5.675256 11.354396 2.087132 12 C 2.434560 3.603242 3.376422 10.049543 3.473545 13 C 3.298539 4.421950 2.970838 10.012509 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172309 10.365028 6.792024 16 C 4.715925 6.436303 1.304995 8.894184 5.989410 17 C 6.035487 8.042896 2.306719 7.760583 7.351289 18 C 5.249680 7.376242 1.378657 6.862566 6.556936 19 C 8.258409 10.409511 6.486788 1.163181 9.122544 20 C 5.640051 7.879826 2.462897 5.393198 6.865520 21 C 6.551574 8.803861 3.732643 4.832384 7.731842 22 C 7.276980 9.528780 4.877847 3.510261 8.350374 23 C 7.204005 9.418887 5.089921 2.592233 8.186497 24 C 6.382726 8.558215 4.252101 3.510965 7.368822 25 C 5.549509 7.751115 2.871180 4.833634 6.668328 26 C 4.025754 4.383106 4.427476 11.346584 4.661265 27 C 4.400404 4.501913 5.182645 11.510870 4.789650 28 C 5.486625 5.080463 6.532144 12.823988 5.638004 29 C 6.179200 5.532214 7.208577 13.916884 6.309593 30 C 5.919139 5.431492 6.690827 13.791373 6.212118 31 C 4.911358 4.876149 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367339 9.677882 1.081925 33 H 3.232455 2.149209 6.169128 12.297761 3.147015 34 H 3.259032 5.052393 1.909166 8.164060 4.405570 35 H 5.086670 6.132220 3.322114 10.948007 6.144753 36 H 6.905418 8.931124 3.350740 7.717315 8.204689 37 H 6.918029 9.122079 4.073497 5.635882 8.121061 38 H 8.106620 10.337687 5.835991 3.492965 9.147542 39 H 6.643651 8.709118 4.891970 3.494597 7.511322 40 H 5.140447 7.238475 2.525339 5.647573 6.237470 41 H 4.191287 4.574247 4.924601 10.701390 4.596538 42 H 7.127237 6.259274 8.281617 14.917960 7.135553 43 H 6.715957 6.098121 7.452817 14.705652 6.979616 44 H 3.262331 3.955783 4.086576 10.979613 4.118018 45 H 2.523949 4.187082 2.766766 9.224338 3.751688 46 H 5.647111 6.983146 2.990330 9.638428 6.682048 47 H 6.642247 7.932047 3.470389 10.546056 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798781 2.543996 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679911 4.387732 4.270433 3.670837 4.346815 19 C 10.391916 8.972301 8.928732 8.920191 9.263473 20 C 7.398473 5.368954 5.283192 4.933639 5.478400 21 C 8.385254 6.411809 6.528684 6.146396 6.769185 22 C 9.267076 7.491997 7.595347 7.344708 7.885268 23 C 9.273068 7.683517 7.629579 7.543540 7.934340 24 C 8.390449 6.839742 6.598439 6.599147 6.872938 25 C 7.412183 5.641168 5.343153 5.237148 5.562525 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750013 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114001 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642812 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410023 2.664942 1.923682 2.471600 3.067171 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624463 6.564717 6.820900 6.312938 7.046937 38 H 10.102350 8.352786 8.556921 8.275477 8.863713 39 H 8.642992 7.296950 6.939627 7.074877 7.214822 40 H 6.866434 5.154978 4.627409 4.613628 4.791183 41 H 4.043551 3.828278 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732535 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291534 6.763583 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127007 8.529815 7.904014 11.855475 8.746311 29 C 6.579275 8.992528 8.553770 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731900 9.097779 31 C 4.534173 6.862470 6.616149 11.492465 7.770222 32 H 6.775208 7.952546 7.069753 8.922559 7.168487 33 H 5.731834 7.624317 7.225373 11.305256 8.091918 34 H 2.424962 4.174891 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675949 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270168 9.754736 6.898845 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380717 5.140495 5.009562 9.886040 6.131326 45 H 2.556095 3.926749 3.539929 8.133378 4.485728 46 H 2.767021 4.796517 4.187920 8.574011 5.084247 47 H 2.690501 4.482191 4.395345 9.435559 5.581936 48 H 3.436352 5.706916 5.403329 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360528 8.138304 7.054106 28 C 10.082310 10.989712 10.719052 9.474677 8.415064 29 C 10.847273 11.854352 11.709785 10.519744 9.378707 30 C 10.332487 11.439687 11.458107 10.362618 9.132396 31 C 8.979033 10.110202 10.190368 9.147515 7.885493 32 H 7.943628 8.395256 8.128038 7.365060 6.854881 33 H 9.105250 10.071990 10.136101 9.237120 8.178816 34 H 5.104351 5.999798 5.847219 4.730693 3.536773 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664542 7.390551 6.407672 42 H 11.924368 12.920357 12.746740 11.536006 10.416945 43 H 11.065023 12.224420 12.325616 11.275706 10.012775 44 H 7.095819 8.254555 8.567909 7.791596 6.555209 45 H 5.426064 6.526895 6.826062 6.107598 4.917586 46 H 6.441024 7.428546 7.307740 6.150732 4.920196 47 H 6.779442 7.936114 8.091526 7.126719 5.814431 48 H 7.832109 8.935126 8.935181 7.822342 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619066 6.440077 7.202249 7.211437 33 H 3.172077 3.703037 4.116870 4.106656 3.623226 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302220 8.312808 9.601028 10.033283 9.220304 37 H 8.340942 9.144512 10.515103 11.166611 10.527343 38 H 10.056285 10.630402 12.016022 12.851381 12.390607 39 H 8.145704 8.175639 9.457359 10.594633 10.579484 40 H 5.894192 6.118578 7.456565 8.468922 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653528 4.732291 5.436891 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474622 0.000000 33 H 3.117319 4.163051 0.000000 34 H 4.435089 5.036646 4.986970 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860575 8.756930 8.545836 5.217595 5.207685 37 H 9.150212 8.398920 9.278570 5.632681 6.818060 38 H 11.044912 9.150099 10.910396 7.023272 8.942724 39 H 9.441986 7.419295 9.515348 5.019757 8.084180 40 H 7.127340 6.491073 7.595135 2.753088 5.630433 41 H 3.369629 5.282305 4.264254 3.172370 4.523660 42 H 3.390745 7.983879 4.873758 6.933489 6.066398 43 H 2.136478 7.999741 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675541 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022571 46 H 4.247107 7.425424 6.268186 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887868 5.748528 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087244 7.326267 5.427380 42 H 11.096040 12.249673 13.922760 11.569308 9.486828 43 H 9.734050 11.176895 13.144236 11.544609 9.236353 44 H 6.031459 7.107699 9.061889 8.306686 6.113732 45 H 4.832179 5.528407 7.345200 6.678913 4.606639 46 H 5.807445 6.876696 8.453533 6.377391 4.041543 47 H 5.372298 6.965105 8.864928 7.545356 5.158024 48 H 6.703051 8.112080 9.924215 8.087382 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994778 4.537598 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766833 4.410028 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539435 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845340775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000016 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3148 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2079 1046. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000037 0.000000617 0.000000270 2 9 0.000000253 0.000001073 0.000000614 3 9 -0.000000383 0.000000427 -0.000000062 4 8 -0.000000123 0.000000026 -0.000000245 5 7 0.000000666 -0.000000151 0.000000262 6 7 0.000000709 -0.000000573 0.000000356 7 7 0.000000862 -0.000000513 0.000000425 8 7 -0.000000184 0.000000023 -0.000000160 9 7 -0.000000410 -0.000002005 -0.000001084 10 6 0.000000858 -0.000000709 0.000000224 11 6 0.000000833 0.000000064 0.000000600 12 6 0.000000466 0.000000138 0.000000342 13 6 0.000000072 0.000000363 0.000000186 14 6 -0.000000182 0.000000570 0.000000153 15 6 -0.000000555 0.000000780 -0.000000028 16 6 -0.000000118 0.000000378 0.000000054 17 6 -0.000000070 0.000000234 -0.000000004 18 6 -0.000000165 -0.000000088 -0.000000059 19 6 -0.000000544 -0.000001567 -0.000001083 20 6 -0.000000189 -0.000000493 -0.000000325 21 6 -0.000000065 -0.000000671 -0.000000316 22 6 0.000000026 -0.000001119 -0.000000586 23 6 -0.000000287 -0.000001301 -0.000000651 24 6 -0.000000493 -0.000001107 -0.000000630 25 6 -0.000000332 -0.000000764 -0.000000536 26 6 0.000000052 0.000000514 0.000000287 27 6 -0.000000142 0.000000364 0.000000031 28 6 -0.000000206 0.000000583 0.000000097 29 6 -0.000000048 0.000000932 0.000000359 30 6 0.000000136 0.000001078 0.000000495 31 6 0.000000119 0.000000923 0.000000410 32 1 0.000000930 -0.000001056 0.000000189 33 1 0.000000855 0.000000199 0.000000687 34 1 -0.000000140 -0.000000173 -0.000000087 35 1 -0.000000037 0.000000878 0.000000349 36 1 0.000000015 0.000000175 0.000000075 37 1 0.000000068 -0.000000486 -0.000000160 38 1 -0.000000038 -0.000001171 -0.000000527 39 1 -0.000000613 -0.000001273 -0.000000915 40 1 -0.000000499 -0.000000586 -0.000000586 41 1 -0.000000263 0.000000093 -0.000000126 42 1 -0.000000084 0.000001064 0.000000396 43 1 0.000000222 0.000001355 0.000000712 44 1 0.000000590 0.000000427 0.000000567 45 1 0.000000478 0.000000056 0.000000373 46 1 -0.000000704 0.000000526 -0.000000263 47 1 -0.000000705 0.000000973 -0.000000073 48 1 -0.000000596 0.000000973 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002005 RMS 0.000000586 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 0.000000041 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -4.55D-13 DEPred=-7.00D-12 R= 6.49D-02 Trust test= 6.49D-02 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.85435588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11187 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 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0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.118324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979011 6.698543 2 9 0 -1.994852 10.816555 2.790161 3 9 0 2.389860 9.347520 -0.042764 4 8 0 1.083863 8.428604 4.478996 5 7 0 1.111216 11.213435 5.091373 6 7 0 2.123746 10.940270 5.942231 7 7 0 2.684201 12.647519 4.567205 8 7 0 -0.489079 7.380159 6.492150 9 7 0 3.766014 4.200576 11.973165 10 6 0 3.039601 11.825024 5.587920 11 6 0 1.462956 12.228920 4.281330 12 6 0 -0.109882 10.438919 5.113596 13 6 0 -0.053385 9.196317 4.181822 14 6 0 -1.352371 8.343988 4.379153 15 6 0 -1.368973 7.118750 3.455542 16 6 0 -1.474969 7.895317 5.809768 17 6 0 -2.183589 7.277627 8.053904 18 6 0 -0.863878 7.030631 7.772013 19 6 0 2.981154 4.682664 11.262832 20 6 0 0.123824 6.434239 8.682000 21 6 0 -0.110424 6.363708 10.063710 22 6 0 0.820137 5.787990 10.913046 23 6 0 2.016447 5.274523 10.390344 24 6 0 2.266065 5.346401 9.012742 25 6 0 1.325714 5.921520 8.172206 26 6 0 0.070947 9.646302 2.730035 27 6 0 1.187497 9.285902 1.973627 28 6 0 1.301718 9.710972 0.658689 29 6 0 0.337332 10.494437 0.043747 30 6 0 -0.781224 10.861125 0.785601 31 6 0 -0.893294 10.436209 2.099750 32 1 0 3.996167 11.881748 6.090242 33 1 0 0.807124 12.628790 3.520626 34 1 0 0.900370 7.982358 5.329518 35 1 0 -2.211012 8.978545 4.143416 36 1 0 -2.733785 7.069905 8.960448 37 1 0 -1.020511 6.777284 10.485576 38 1 0 0.631014 5.740878 11.980036 39 1 0 3.191120 4.949400 8.608503 40 1 0 1.514290 5.970378 7.105659 41 1 0 1.960589 8.673587 2.420558 42 1 0 0.460214 10.807777 -0.986851 43 1 0 -1.568147 11.472149 0.357355 44 1 0 -0.941390 11.088178 4.835033 45 1 0 -0.252759 10.114974 6.145855 46 1 0 -0.488799 6.497078 3.635188 47 1 0 -2.263931 6.518197 3.637240 48 1 0 -1.370862 7.426652 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926371 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446422 3.885968 5.610342 2.851498 0.000000 6 N 5.936392 5.187842 6.199019 3.087213 1.350480 7 N 7.632552 5.329526 5.677010 4.513104 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383734 9 N 9.349359 12.699856 13.144101 9.012921 10.177780 10 C 7.217040 5.847237 6.185854 4.073119 2.083091 11 C 6.596607 4.021790 5.278201 3.824289 1.345771 12 C 4.088685 3.015638 5.833345 2.422624 1.446184 13 C 4.036794 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715612 3.808965 5.597713 2.963035 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267828 17 C 1.714705 6.345599 9.526643 4.978047 5.926458 18 C 2.543279 6.358552 8.776419 4.073326 5.346277 19 C 8.189045 11.583238 12.244468 7.978233 9.177937 20 C 3.982949 7.642464 9.473312 4.750201 6.058734 21 C 4.699425 8.734039 10.830299 6.072821 7.052403 22 C 6.073968 9.959513 11.626008 6.959841 7.963168 23 C 6.764814 10.225822 11.206181 6.764760 8.010569 24 C 6.297194 9.316572 9.900832 5.608247 7.150727 25 C 4.981851 7.997120 8.964129 4.470320 6.127145 26 C 5.267683 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666271 28 C 7.595265 4.078340 1.344689 4.035675 4.684269 29 C 7.843590 3.617407 2.352822 4.949385 5.156975 30 C 6.931104 2.343744 3.610120 4.799674 4.716474 31 C 5.610745 1.354533 4.068748 3.687877 3.684013 32 H 8.004072 6.922245 6.827613 4.796023 3.125272 33 H 6.778771 3.415969 5.096031 4.317016 2.136106 34 H 4.101051 4.781560 5.739658 0.977851 3.246695 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256435 10.606465 6.041846 6.850008 37 H 4.423625 8.745540 11.361457 6.575276 7.302131 38 H 6.770361 10.821806 12.674744 7.980887 8.810968 39 H 7.122468 9.755558 9.738064 5.796397 7.478926 40 H 4.926278 7.377197 7.954349 3.623189 5.631116 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126432 43 H 7.373268 2.555470 4.509984 5.769250 5.445810 44 H 4.151664 2.316261 6.157923 3.361807 2.072339 45 H 3.496622 3.845489 6.772845 2.721915 2.044254 46 H 4.208795 4.651897 5.471657 2.629841 5.188887 47 H 3.463762 4.389286 6.573073 3.945368 5.962498 48 H 4.611298 3.468073 4.882078 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450130 6.443616 0.000000 9 N 9.191991 11.285806 7.632634 0.000000 10 C 1.321785 1.358185 5.746828 9.971521 0.000000 11 C 2.203600 1.322266 5.675266 11.354414 2.087132 12 C 2.434560 3.603242 3.376420 10.049537 3.473545 13 C 3.298532 4.421955 2.970837 10.012506 4.295785 14 C 4.611647 5.903359 2.477700 10.051605 5.733075 15 C 5.743407 6.944875 3.172307 10.365025 6.792023 16 C 4.715935 6.436309 1.304995 8.894183 5.989420 17 C 6.035499 8.042896 2.306719 7.760582 7.351300 18 C 5.249694 7.376252 1.378657 6.862565 6.556952 19 C 8.258424 10.409539 6.486787 1.163181 9.122573 20 C 5.640066 7.879842 2.462896 5.393197 6.865541 21 C 6.551567 8.803850 3.732639 4.832384 7.731839 22 C 7.276976 9.528775 4.877845 3.510261 8.350375 23 C 7.204020 9.418912 5.089920 2.592233 8.186524 24 C 6.382763 8.558268 4.252102 3.510964 7.368875 25 C 5.549549 7.751165 2.871182 4.833633 6.668380 26 C 4.025735 4.383103 4.427475 11.346581 4.661249 27 C 4.400377 4.501915 5.182645 11.510867 4.789629 28 C 5.486594 5.080459 6.532144 12.823985 5.637975 29 C 6.179172 5.532199 7.208577 13.916881 6.309562 30 C 5.919118 5.431473 6.690827 13.791370 6.212091 31 C 4.911341 4.876135 5.366191 12.572852 5.437260 32 H 2.101011 2.151116 6.367359 9.677921 1.081925 33 H 3.232455 2.149209 6.169135 12.297774 3.147015 34 H 3.259036 5.052415 1.909168 8.164058 4.405583 35 H 5.086672 6.132216 3.322114 10.948005 6.144752 36 H 6.905431 8.931121 3.350740 7.717312 8.204699 37 H 6.918005 9.122042 4.073492 5.635883 8.121036 38 H 8.106604 10.337665 5.835988 3.492965 9.147528 39 H 6.643704 8.709195 4.891973 3.494596 7.511396 40 H 5.140509 7.238553 2.525344 5.647573 6.237546 41 H 4.191259 4.574258 4.924600 10.701388 4.596521 42 H 7.127207 6.259258 8.281617 14.917958 7.135520 43 H 6.715937 6.098097 7.452817 14.705649 6.979590 44 H 3.262334 3.955778 4.086566 10.979601 4.118018 45 H 2.523956 4.187081 2.766763 9.224326 3.751693 46 H 5.647105 6.983158 2.990328 9.638424 6.682048 47 H 6.642246 7.932051 3.470387 10.546054 7.752098 48 H 6.087267 6.954636 4.179376 11.327150 6.993952 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392030 1.554173 0.000000 14 C 4.798784 2.543997 1.566132 0.000000 15 C 5.900473 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969517 2.522640 1.504326 2.481265 17 C 7.214215 4.789513 4.817900 3.915590 4.672663 18 C 6.679913 4.387724 4.270430 3.670836 4.346816 19 C 10.391932 8.972294 8.928728 8.920189 9.263471 20 C 7.398479 5.368946 5.283189 4.933638 5.478400 21 C 8.385234 6.411784 6.528671 6.146392 6.769189 22 C 9.267062 7.491975 7.595335 7.344704 7.885270 23 C 9.273081 7.683510 7.629576 7.543539 7.934338 24 C 8.390489 6.839752 6.598446 6.599148 6.872932 25 C 7.412222 5.641180 5.343161 5.237150 5.562519 26 C 3.318753 2.518393 1.525001 2.538000 2.998040 27 C 3.750030 3.587763 2.534549 3.622800 3.664445 28 C 4.414701 4.729557 3.809677 4.770187 4.655598 29 C 4.715143 5.089838 4.354474 5.125941 5.093828 30 C 4.373481 4.400057 3.851707 4.424454 4.634587 31 C 3.677638 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220390 6.637049 7.642808 33 H 1.081057 2.859019 3.599934 4.874424 5.924540 34 H 4.410044 2.664943 1.923682 2.471601 3.067168 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131556 5.747468 5.877197 4.951753 5.671780 37 H 8.624419 6.564677 6.820878 6.312931 7.046943 38 H 10.102321 8.352755 8.556904 8.275472 8.863717 39 H 8.643053 7.296971 6.939641 7.074881 7.214813 40 H 6.866499 5.155008 4.627431 4.613633 4.791171 41 H 4.043576 3.828276 2.726058 3.862698 3.817682 42 H 5.547871 6.138120 5.438361 6.176546 6.057202 43 H 5.015762 5.080938 4.701113 5.099687 5.347010 44 H 2.718227 1.091119 2.189606 2.811994 4.224000 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089405 4.226981 2.788241 2.170327 1.092454 47 H 6.849591 4.710798 3.515027 2.171380 1.092991 48 H 5.882599 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429052 2.800965 24 C 5.545390 4.944535 3.764649 2.452509 2.425280 25 C 4.161828 3.764071 2.486884 3.718496 1.402609 26 C 3.865302 6.247970 5.756490 10.291531 6.763581 27 C 4.872210 7.236515 6.551006 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746310 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875334 8.224130 7.968028 12.731898 9.097777 31 C 4.534172 6.862467 6.616147 11.492462 7.770219 32 H 6.775221 7.952564 7.069776 8.922597 7.168515 33 H 5.731831 7.624298 7.225367 11.305268 8.091918 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829048 2.741554 2.729861 4.583109 2.163347 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408585 40 H 3.784230 4.035143 2.687722 4.592601 2.152538 41 H 4.888304 7.131445 6.270167 9.754733 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786902 8.671807 13.628010 9.876387 44 H 3.380706 5.140475 5.009546 9.886028 6.131311 45 H 2.556096 3.926741 3.539920 8.133366 4.485717 46 H 2.767021 4.796522 4.187921 8.574008 5.084247 47 H 2.690502 4.482199 4.395348 9.435557 5.581937 48 H 3.436352 5.706919 5.403329 10.241737 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036859 9.077969 9.032040 7.923389 6.713096 27 C 8.699038 9.606433 9.360526 8.138312 7.054116 28 C 10.082298 10.989702 10.719050 9.474684 8.415073 29 C 10.847261 11.854341 11.709782 10.519751 9.378716 30 C 10.332475 11.439676 11.458105 10.362625 9.132404 31 C 8.979021 10.110191 10.190365 9.147522 7.885501 32 H 7.943633 8.395266 8.128074 7.365122 6.854940 33 H 9.105224 10.071970 10.136110 9.237156 8.178851 34 H 5.104342 5.999789 5.847218 4.730701 3.536784 35 H 6.804390 8.074367 8.403291 7.546326 6.171303 36 H 2.932222 4.252800 5.275671 5.288828 4.291812 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248783 9.041552 8.664540 7.390560 6.407682 42 H 11.924357 12.920347 12.746738 11.536013 10.416953 43 H 11.065011 12.224409 12.325614 11.275713 10.012782 44 H 7.095786 8.254526 8.567897 7.791599 6.555214 45 H 5.426034 6.526868 6.826050 6.107603 4.917594 46 H 6.441029 7.428549 7.307738 6.150725 4.920188 47 H 6.779452 7.936122 8.091525 7.126710 5.814421 48 H 7.832111 8.935127 8.935179 7.822336 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629881 5.619036 6.440038 7.202209 7.211404 33 H 3.172101 3.703078 4.116912 4.106685 3.623237 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302218 8.312807 9.601027 10.033281 9.220301 37 H 8.340921 9.144492 10.515083 11.166591 10.527323 38 H 10.056268 10.630386 12.016006 12.851365 12.390590 39 H 8.145719 8.175655 9.457375 10.594648 10.579499 40 H 5.894212 6.118598 7.456584 8.468940 8.314561 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936606 4.994405 4.058954 45 H 3.462985 4.491011 5.717395 6.142306 5.437677 46 H 3.324188 3.653531 4.732294 5.436894 5.220207 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926551 4.232582 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474599 0.000000 33 H 3.117326 4.163051 0.000000 34 H 4.435089 5.036656 4.986995 0.000000 35 H 2.835091 7.123748 4.777165 3.475619 0.000000 36 H 7.860572 8.756950 8.545812 5.217595 5.207686 37 H 9.150191 8.398903 9.278518 5.632665 6.818052 38 H 11.044895 9.150094 10.910361 7.023260 8.942719 39 H 9.442000 7.419379 9.515406 5.019771 8.084184 40 H 7.127358 6.491154 7.595196 2.753114 5.630438 41 H 3.369629 5.282277 4.264301 3.172367 4.523660 42 H 3.390745 7.983835 4.873785 6.933488 6.066398 43 H 2.136478 7.999709 4.121409 6.557029 4.578821 44 H 2.812321 5.156042 2.675528 3.644545 2.557504 45 H 4.109068 4.601951 3.786086 2.558156 3.022579 46 H 4.247109 7.425421 6.268208 2.646998 3.063004 47 H 4.426437 8.600798 6.839907 3.875613 2.512435 48 H 3.062675 7.887856 5.748544 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312347 0.000000 38 H 4.712335 2.456641 0.000000 39 H 6.302769 4.960081 4.306718 0.000000 40 H 4.763963 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804967 10.087229 7.326283 5.427402 42 H 11.096039 12.249653 13.922744 11.569323 9.486845 43 H 9.734047 11.176875 13.144219 11.544622 9.236369 44 H 6.031438 7.107651 9.061851 8.306702 6.113754 45 H 4.832170 5.528363 7.345165 6.678929 4.606665 46 H 5.807451 6.876703 8.453538 6.377379 4.041527 47 H 5.372307 6.965122 8.864941 7.545340 5.158003 48 H 6.703056 8.112084 9.924218 8.087374 5.702729 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994785 4.537605 0.000000 45 H 4.566656 7.201652 6.089245 1.771889 0.000000 46 H 3.494570 6.391087 6.054793 4.766829 4.410026 47 H 4.896182 6.870494 5.981924 4.905971 4.824393 48 H 3.557189 5.128730 4.539438 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845291443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000022 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3144 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2211 1155. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000021 0.000000652 0.000000208 2 9 0.000000374 0.000001028 0.000000651 3 9 -0.000000332 0.000000408 -0.000000086 4 8 -0.000000132 -0.000000071 0.000000076 5 7 0.000000704 -0.000000086 0.000000538 6 7 0.000000571 -0.000000523 0.000000057 7 7 0.000001071 -0.000000359 0.000000508 8 7 -0.000000187 0.000000048 -0.000000057 9 7 -0.000000409 -0.000002002 -0.000001078 10 6 0.000000865 -0.000000717 0.000000362 11 6 0.000000746 -0.000000278 0.000000396 12 6 0.000000435 0.000000241 0.000000415 13 6 -0.000000013 0.000000256 0.000000109 14 6 -0.000000136 0.000000669 0.000000134 15 6 -0.000000581 0.000000777 -0.000000105 16 6 -0.000000139 0.000000432 0.000000117 17 6 -0.000000023 0.000000160 0.000000107 18 6 -0.000000103 -0.000000094 -0.000000219 19 6 -0.000000334 -0.000001702 -0.000000890 20 6 -0.000000213 -0.000000504 -0.000000365 21 6 -0.000000086 -0.000000683 -0.000000283 22 6 -0.000000248 -0.000001017 -0.000000471 23 6 -0.000000281 -0.000001288 -0.000000769 24 6 -0.000000398 -0.000001102 -0.000000794 25 6 -0.000000407 -0.000000682 -0.000000575 26 6 -0.000000041 0.000000557 0.000000146 27 6 -0.000000210 0.000000402 0.000000071 28 6 -0.000000178 0.000000566 0.000000115 29 6 -0.000000073 0.000000924 0.000000309 30 6 0.000000076 0.000001099 0.000000546 31 6 0.000000169 0.000000847 0.000000519 32 1 0.000000933 -0.000001029 0.000000213 33 1 0.000000852 0.000000224 0.000000634 34 1 -0.000000158 -0.000000066 -0.000000229 35 1 -0.000000003 0.000000865 0.000000338 36 1 -0.000000039 0.000000191 0.000000068 37 1 0.000000077 -0.000000543 -0.000000161 38 1 -0.000000043 -0.000001208 -0.000000502 39 1 -0.000000573 -0.000001258 -0.000000918 40 1 -0.000000468 -0.000000580 -0.000000535 41 1 -0.000000292 0.000000120 -0.000000164 42 1 -0.000000088 0.000001085 0.000000357 43 1 0.000000225 0.000001368 0.000000690 44 1 0.000000597 0.000000429 0.000000585 45 1 0.000000478 0.000000002 0.000000284 46 1 -0.000000712 0.000000520 -0.000000262 47 1 -0.000000695 0.000000980 -0.000000076 48 1 -0.000000598 0.000000942 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002002 RMS 0.000000585 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 0.000000040 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -2.46D-11 DEPred=-1.12D-11 R= 2.20D+00 Trust test= 2.20D+00 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.88434941D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726748D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.130822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979011 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347511 -0.042773 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940274 5.942255 7 7 0 2.684230 12.647491 4.567207 8 7 0 -0.489078 7.380167 6.492152 9 7 0 3.766020 4.200582 11.973165 10 6 0 3.039604 11.825012 5.587944 11 6 0 1.462987 12.228897 4.281317 12 6 0 -0.109882 10.438927 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118756 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981159 4.682670 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363678 10.063707 22 6 0 0.820125 5.787962 10.913042 23 6 0 2.016451 5.274528 10.390344 24 6 0 2.266083 5.346437 9.012746 25 6 0 1.325731 5.921555 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187489 9.285899 1.973622 28 6 0 1.301708 9.710966 0.658683 29 6 0 0.337322 10.494430 0.043741 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436210 2.099747 32 1 0 3.996161 11.881738 6.090283 33 1 0 0.807172 12.628759 3.520593 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069900 8.960447 37 1 0 -1.020537 6.777228 10.485571 38 1 0 0.630990 5.740824 11.980029 39 1 0 3.191150 4.949462 8.608509 40 1 0 1.514319 5.970436 7.105666 41 1 0 1.960582 8.673584 2.420552 42 1 0 0.460202 10.807769 -0.986858 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941384 11.088191 4.835022 45 1 0 -0.252768 10.114985 6.145849 46 1 0 -0.488806 6.497082 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370871 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446426 3.885975 5.610349 2.851490 0.000000 6 N 5.936382 5.187849 6.199053 3.087219 1.350480 7 N 7.632558 5.329544 5.677010 4.513084 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177773 10 C 7.217033 5.847251 6.185884 4.073113 2.083091 11 C 6.596619 4.021805 5.278183 3.824265 1.345771 12 C 4.088692 3.015635 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808964 5.597710 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345603 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978234 9.177931 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734051 10.830310 6.072831 7.052422 22 C 6.073968 9.959523 11.626018 6.959851 7.963184 23 C 6.764815 10.225824 11.206183 6.764761 8.010563 24 C 6.297196 9.316565 9.900824 5.608237 7.150700 25 C 4.981853 7.997112 8.964121 4.470308 6.127115 26 C 5.267684 2.375001 3.626988 2.359588 3.018943 27 C 6.424918 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035677 4.684277 29 C 7.843591 3.617407 2.352822 4.949386 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687877 3.684021 32 H 8.004060 6.922260 6.827658 4.796023 3.125272 33 H 6.778794 3.415985 5.095982 4.316984 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361474 6.575294 7.302169 38 H 6.770360 10.821822 12.674759 7.980901 8.810995 39 H 7.122470 9.755544 9.738048 5.796379 7.478881 40 H 4.926281 7.377180 7.954330 3.623163 5.631063 41 H 6.561191 4.513804 2.589675 2.250744 3.782266 42 H 8.877062 4.504802 2.597535 5.993739 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151683 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389285 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450116 6.443601 0.000000 9 N 9.191976 11.285776 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971492 0.000000 11 C 2.203600 1.322266 5.675256 11.354397 2.087132 12 C 2.434560 3.603242 3.376423 10.049543 3.473545 13 C 3.298539 4.421950 2.970838 10.012510 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944870 3.172309 10.365028 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989410 17 C 6.035487 8.042896 2.306719 7.760583 7.351288 18 C 5.249680 7.376242 1.378657 6.862565 6.556936 19 C 8.258409 10.409511 6.486788 1.163181 9.122545 20 C 5.640051 7.879827 2.462897 5.393198 6.865520 21 C 6.551574 8.803862 3.732643 4.832384 7.731842 22 C 7.276981 9.528780 4.877847 3.510261 8.350374 23 C 7.204005 9.418888 5.089921 2.592233 8.186497 24 C 6.382726 8.558216 4.252101 3.510965 7.368823 25 C 5.549509 7.751115 2.871180 4.833634 6.668328 26 C 4.025754 4.383106 4.427476 11.346584 4.661265 27 C 4.400405 4.501913 5.182645 11.510870 4.789651 28 C 5.486625 5.080463 6.532144 12.823988 5.638004 29 C 6.179200 5.532214 7.208577 13.916884 6.309593 30 C 5.919139 5.431492 6.690827 13.791373 6.212118 31 C 4.911358 4.876149 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367339 9.677883 1.081925 33 H 3.232455 2.149209 6.169128 12.297761 3.147015 34 H 3.259032 5.052393 1.909166 8.164060 4.405570 35 H 5.086670 6.132220 3.322114 10.948007 6.144753 36 H 6.905417 8.931124 3.350740 7.717315 8.204688 37 H 6.918029 9.122079 4.073497 5.635882 8.121061 38 H 8.106620 10.337687 5.835991 3.492965 9.147542 39 H 6.643652 8.709118 4.891970 3.494597 7.511323 40 H 5.140448 7.238476 2.525339 5.647573 6.237471 41 H 4.191288 4.574247 4.924601 10.701391 4.596538 42 H 7.127237 6.259275 8.281617 14.917960 7.135554 43 H 6.715957 6.098121 7.452817 14.705652 6.979617 44 H 3.262330 3.955783 4.086576 10.979613 4.118018 45 H 2.523949 4.187081 2.766766 9.224339 3.751688 46 H 5.647111 6.983147 2.990330 9.638427 6.682048 47 H 6.642247 7.932047 3.470389 10.546056 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679911 4.387732 4.270433 3.670837 4.346815 19 C 10.391917 8.972301 8.928732 8.920191 9.263473 20 C 7.398473 5.368954 5.283192 4.933639 5.478399 21 C 8.385254 6.411810 6.528684 6.146396 6.769185 22 C 9.267076 7.491998 7.595347 7.344708 7.885268 23 C 9.273068 7.683517 7.629579 7.543540 7.934340 24 C 8.390450 6.839743 6.598440 6.599147 6.872938 25 C 7.412183 5.641169 5.343153 5.237148 5.562525 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750013 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410022 2.664942 1.923682 2.471600 3.067171 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624463 6.564717 6.820900 6.312938 7.046937 38 H 10.102350 8.352786 8.556921 8.275477 8.863712 39 H 8.642992 7.296951 6.939627 7.074877 7.214821 40 H 6.866434 5.154978 4.627410 4.613628 4.791182 41 H 4.043551 3.828278 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732535 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763583 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127006 8.529815 7.904014 11.855475 8.746311 29 C 6.579275 8.992528 8.553770 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616149 11.492465 7.770222 32 H 6.775208 7.952545 7.069753 8.922559 7.168487 33 H 5.731834 7.624316 7.225373 11.305256 8.091918 34 H 2.424962 4.174891 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675949 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888303 7.131446 6.270168 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380717 5.140495 5.009562 9.886040 6.131326 45 H 2.556095 3.926749 3.539929 8.133378 4.485728 46 H 2.767021 4.796517 4.187920 8.574011 5.084247 47 H 2.690501 4.482191 4.395345 9.435559 5.581935 48 H 3.436352 5.706916 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360528 8.138304 7.054107 28 C 10.082310 10.989712 10.719052 9.474677 8.415064 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439687 11.458108 10.362618 9.132397 31 C 8.979033 10.110203 10.190368 9.147515 7.885493 32 H 7.943628 8.395256 8.128038 7.365061 6.854881 33 H 9.105251 10.071990 10.136102 9.237120 8.178816 34 H 5.104351 5.999798 5.847220 4.730693 3.536774 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664542 7.390552 6.407673 42 H 11.924368 12.920357 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325617 11.275706 10.012775 44 H 7.095819 8.254555 8.567910 7.791596 6.555209 45 H 5.426064 6.526895 6.826062 6.107599 4.917586 46 H 6.441024 7.428545 7.307740 6.150732 4.920196 47 H 6.779442 7.936113 8.091526 7.126719 5.814431 48 H 7.832108 8.935126 8.935181 7.822341 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619067 6.440078 7.202249 7.211437 33 H 3.172077 3.703036 4.116869 4.106656 3.623226 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340942 9.144512 10.515103 11.166611 10.527343 38 H 10.056285 10.630402 12.016022 12.851381 12.390607 39 H 8.145704 8.175639 9.457359 10.594634 10.579484 40 H 5.894192 6.118578 7.456565 8.468922 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653529 4.732291 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402895 48 H 2.666445 3.192164 3.926549 4.232580 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474623 0.000000 33 H 3.117319 4.163052 0.000000 34 H 4.435089 5.036646 4.986970 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860575 8.756930 8.545836 5.217595 5.207685 37 H 9.150212 8.398919 9.278570 5.632681 6.818060 38 H 11.044912 9.150099 10.910397 7.023272 8.942724 39 H 9.441986 7.419296 9.515348 5.019757 8.084180 40 H 7.127340 6.491073 7.595135 2.753089 5.630433 41 H 3.369629 5.282306 4.264254 3.172370 4.523660 42 H 3.390745 7.983880 4.873757 6.933489 6.066398 43 H 2.136478 7.999742 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022571 46 H 4.247107 7.425424 6.268186 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875614 2.512435 48 H 3.062673 7.887868 5.748528 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087244 7.326267 5.427380 42 H 11.096039 12.249673 13.922761 11.569309 9.486828 43 H 9.734050 11.176895 13.144236 11.544609 9.236353 44 H 6.031459 7.107699 9.061889 8.306686 6.113732 45 H 4.832179 5.528407 7.345201 6.678914 4.606640 46 H 5.807445 6.876696 8.453532 6.377390 4.041543 47 H 5.372298 6.965105 8.864928 7.545355 5.158024 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994778 4.537598 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845400981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000022 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1330. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3123 743. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1330. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2439 612. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 0.000000599 0.000000308 2 9 0.000000229 0.000001081 0.000000628 3 9 -0.000000404 0.000000434 -0.000000044 4 8 -0.000000097 0.000000021 -0.000000280 5 7 0.000000516 -0.000000168 0.000000169 6 7 0.000000843 -0.000000614 0.000000501 7 7 0.000000774 -0.000000616 0.000000460 8 7 -0.000000126 -0.000000012 -0.000000131 9 7 -0.000000488 -0.000001959 -0.000001155 10 6 0.000000856 -0.000000619 0.000000122 11 6 0.000001027 0.000000204 0.000000618 12 6 0.000000430 0.000000062 0.000000323 13 6 0.000000093 0.000000362 0.000000223 14 6 -0.000000167 0.000000559 0.000000144 15 6 -0.000000555 0.000000781 -0.000000020 16 6 -0.000000181 0.000000399 0.000000015 17 6 -0.000000049 0.000000236 -0.000000032 18 6 -0.000000218 -0.000000095 0.000000019 19 6 -0.000000175 -0.000001791 -0.000000753 20 6 -0.000000191 -0.000000487 -0.000000313 21 6 -0.000000077 -0.000000650 -0.000000420 22 6 -0.000000176 -0.000001026 -0.000000525 23 6 -0.000000429 -0.000001218 -0.000000760 24 6 -0.000000471 -0.000001089 -0.000000868 25 6 -0.000000412 -0.000000729 -0.000000529 26 6 0.000000042 0.000000514 0.000000318 27 6 -0.000000080 0.000000346 -0.000000023 28 6 -0.000000226 0.000000604 0.000000066 29 6 -0.000000042 0.000000922 0.000000389 30 6 0.000000173 0.000001067 0.000000465 31 6 0.000000078 0.000000965 0.000000356 32 1 0.000000892 -0.000001071 0.000000177 33 1 0.000000838 0.000000187 0.000000691 34 1 -0.000000156 -0.000000181 -0.000000062 35 1 -0.000000043 0.000000894 0.000000346 36 1 0.000000035 0.000000181 0.000000049 37 1 0.000000094 -0.000000494 -0.000000155 38 1 -0.000000010 -0.000001186 -0.000000482 39 1 -0.000000568 -0.000001301 -0.000000896 40 1 -0.000000489 -0.000000595 -0.000000578 41 1 -0.000000261 0.000000088 -0.000000113 42 1 -0.000000086 0.000001060 0.000000412 43 1 0.000000224 0.000001350 0.000000722 44 1 0.000000576 0.000000448 0.000000553 45 1 0.000000476 0.000000055 0.000000408 46 1 -0.000000696 0.000000525 -0.000000260 47 1 -0.000000707 0.000000975 -0.000000070 48 1 -0.000000596 0.000000981 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001959 RMS 0.000000588 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 0.000000052 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= 5.73D-11 DEPred=-1.13D-11 R=-5.07D+00 Trust test=-5.07D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-4.22195814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11187 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 -0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 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D11 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D12 -3.11409 0.00000 0.00000 -0.00000 -0.00000 -3.11409 D13 0.03886 0.00000 0.00000 -0.00000 -0.00000 0.03885 D14 -1.55659 0.00000 0.00000 0.00002 0.00002 -1.55657 D15 2.58038 0.00000 0.00000 0.00002 0.00002 2.58040 D16 0.54177 0.00000 0.00000 0.00002 0.00002 0.54179 D17 1.55216 0.00000 0.00000 0.00002 0.00002 1.55219 D18 -0.59406 0.00000 0.00000 0.00003 0.00003 -0.59403 D19 -2.63266 0.00000 0.00000 0.00003 0.00003 -2.63263 D20 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 D25 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 -0.00000 0.00000 -0.00001 -0.00001 -3.12398 D28 0.01389 0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92766 0.00000 0.00000 0.00001 0.00001 0.92767 D31 3.04235 0.00000 0.00000 0.00001 0.00001 3.04236 D32 -1.12671 0.00000 0.00000 0.00001 0.00001 -1.12670 D33 3.05632 -0.00000 0.00000 0.00001 0.00001 3.05633 D34 -1.11218 0.00000 0.00000 0.00001 0.00001 -1.11217 D35 1.00195 0.00000 0.00000 0.00001 0.00001 1.00196 D36 -1.13999 -0.00000 0.00000 0.00001 0.00001 -1.13998 D37 0.97470 0.00000 0.00000 0.00001 0.00001 0.97471 D38 3.08883 0.00000 0.00000 0.00001 0.00001 3.08884 D39 -1.05738 0.00000 0.00000 0.00000 0.00000 -1.05737 D40 1.07234 0.00000 0.00000 0.00000 0.00000 1.07234 D41 3.13638 0.00000 0.00000 0.00000 0.00000 3.13638 D42 3.11621 0.00000 0.00000 0.00000 0.00000 3.11621 D43 -1.03726 0.00000 0.00000 0.00000 0.00000 -1.03726 D44 1.02678 0.00000 0.00000 0.00000 0.00000 1.02678 D45 1.00880 -0.00000 0.00000 0.00000 0.00000 1.00881 D46 3.13852 0.00000 0.00000 0.00000 0.00000 3.13853 D47 -1.08063 -0.00000 0.00000 0.00000 0.00000 -1.08062 D48 -0.01116 -0.00000 0.00000 -0.00000 -0.00000 -0.01117 D49 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D50 2.07121 0.00000 0.00000 -0.00000 -0.00000 2.07121 D51 -1.05718 0.00000 0.00000 -0.00000 -0.00000 -1.05718 D52 -2.10988 -0.00000 0.00000 -0.00000 -0.00000 -2.10988 D53 1.04491 -0.00000 0.00000 -0.00000 -0.00000 1.04491 D54 1.00813 -0.00000 0.00000 -0.00000 -0.00000 1.00813 D55 3.10308 -0.00000 0.00000 -0.00000 -0.00000 3.10308 D56 -1.09004 -0.00000 0.00000 -0.00000 -0.00000 -1.09005 D57 -1.13159 0.00000 0.00000 0.00000 0.00000 -1.13159 D58 0.96336 0.00000 0.00000 0.00000 0.00000 0.96336 D59 3.05342 0.00000 0.00000 0.00000 0.00000 3.05342 D60 3.08706 -0.00000 0.00000 -0.00000 -0.00000 3.08706 D61 -1.10117 0.00000 0.00000 0.00000 0.00000 -1.10117 D62 0.98889 0.00000 0.00000 0.00000 0.00000 0.98889 D63 2.36256 -0.00000 0.00000 -0.00001 -0.00001 2.36255 D64 -0.80744 -0.00000 0.00000 -0.00000 -0.00000 -0.80745 D65 -1.76949 -0.00000 0.00000 -0.00001 -0.00001 -1.76950 D66 1.34369 0.00000 0.00000 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0.00000 0.00000 3.13985 D85 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D94 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D101 -3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000027 0.000004 NO Predicted change in Energy=-1.606557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979012 6.698544 2 9 0 -1.994851 10.816554 2.790161 3 9 0 2.389862 9.347523 -0.042763 4 8 0 1.083863 8.428603 4.478996 5 7 0 1.111214 11.213436 5.091373 6 7 0 2.123748 10.940271 5.942227 7 7 0 2.684195 12.647525 4.567204 8 7 0 -0.489079 7.380157 6.492149 9 7 0 3.766013 4.200573 11.973166 10 6 0 3.039600 11.825027 5.587916 11 6 0 1.462950 12.228924 4.281332 12 6 0 -0.109882 10.438917 5.113597 13 6 0 -0.053384 9.196317 4.181822 14 6 0 -1.352370 8.343987 4.379152 15 6 0 -1.368971 7.118749 3.455542 16 6 0 -1.474969 7.895316 5.809768 17 6 0 -2.183588 7.277628 8.053904 18 6 0 -0.863878 7.030630 7.772013 19 6 0 2.981153 4.682662 11.262832 20 6 0 0.123823 6.434239 8.682000 21 6 0 -0.110421 6.363714 10.063711 22 6 0 0.820139 5.787996 10.913047 23 6 0 2.016446 5.274521 10.390344 24 6 0 2.266061 5.346392 9.012741 25 6 0 1.325711 5.921512 8.172205 26 6 0 0.070948 9.646302 2.730036 27 6 0 1.187498 9.285903 1.973628 28 6 0 1.301720 9.710974 0.658690 29 6 0 0.337334 10.494438 0.043748 30 6 0 -0.781223 10.861125 0.785602 31 6 0 -0.893293 10.436209 2.099750 32 1 0 3.996167 11.881752 6.090235 33 1 0 0.807115 12.628795 3.520630 34 1 0 0.900370 7.982357 5.329518 35 1 0 -2.211012 8.978543 4.143415 36 1 0 -2.733784 7.069906 8.960448 37 1 0 -1.020505 6.777297 10.485577 38 1 0 0.631019 5.740889 11.980038 39 1 0 3.191113 4.949386 8.608501 40 1 0 1.514284 5.970365 7.105657 41 1 0 1.960591 8.673588 2.420559 42 1 0 0.460216 10.807779 -0.986850 43 1 0 -1.568145 11.472149 0.357355 44 1 0 -0.941391 11.088175 4.835035 45 1 0 -0.252758 10.114972 6.145856 46 1 0 -0.488796 6.497077 3.635188 47 1 0 -2.263929 6.518195 3.637239 48 1 0 -1.370859 7.426650 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926370 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446420 3.885967 5.610341 2.851500 0.000000 6 N 5.936393 5.187840 6.199014 3.087213 1.350480 7 N 7.632551 5.329522 5.677010 4.513108 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383736 9 N 9.349359 12.699856 13.144102 9.012921 10.177784 10 C 7.217040 5.847234 6.185849 4.073120 2.083091 11 C 6.596604 4.021787 5.278204 3.824293 1.345771 12 C 4.088682 3.015638 5.833344 2.422624 1.446184 13 C 4.036794 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715613 3.808966 5.597713 2.963034 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267828 17 C 1.714705 6.345598 9.526643 4.978047 5.926458 18 C 2.543279 6.358551 8.776420 4.073326 5.346278 19 C 8.189045 11.583238 12.244469 7.978234 9.177941 20 C 3.982949 7.642463 9.473312 4.750201 6.058735 21 C 4.699425 8.734037 10.830298 6.072818 7.052400 22 C 6.073969 9.959511 11.626007 6.959840 7.963166 23 C 6.764814 10.225822 11.206181 6.764760 8.010571 24 C 6.297194 9.316574 9.900834 5.608249 7.150735 25 C 4.981850 7.997122 8.964132 4.470322 6.127152 26 C 5.267682 2.375002 3.626988 2.359587 3.018937 27 C 6.424918 3.624495 2.348469 2.650014 3.666271 28 C 7.595265 4.078340 1.344689 4.035675 4.684268 29 C 7.843590 3.617407 2.352822 4.949385 5.156973 30 C 6.931104 2.343744 3.610120 4.799674 4.716472 31 C 5.610744 1.354533 4.068748 3.687877 3.684011 32 H 8.004074 6.922242 6.827606 4.796024 3.125272 33 H 6.778767 3.415965 5.096039 4.317021 2.136106 34 H 4.101051 4.781560 5.739658 0.977851 3.246697 35 H 2.845503 2.292663 6.231234 3.357268 4.114676 36 H 2.448743 7.256434 10.606465 6.041846 6.850007 37 H 4.423625 8.745535 11.361453 6.575272 7.302123 38 H 6.770362 10.821803 12.674742 7.980884 8.810963 39 H 7.122467 9.755561 9.738068 5.796401 7.478937 40 H 4.926277 7.377201 7.954353 3.623195 5.631128 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877061 4.504802 2.597534 5.993737 6.126431 43 H 7.373267 2.555470 4.509984 5.769250 5.445808 44 H 4.151660 2.316261 6.157924 3.361807 2.072339 45 H 3.496621 3.845490 6.772844 2.721914 2.044255 46 H 4.208796 4.651898 5.471658 2.629841 5.188887 47 H 3.463765 4.389287 6.573073 3.945368 5.962499 48 H 4.611300 3.468074 4.882078 3.364855 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450133 6.443619 0.000000 9 N 9.191996 11.285814 7.632634 0.000000 10 C 1.321785 1.358185 5.746832 9.971530 0.000000 11 C 2.203600 1.322266 5.675268 11.354419 2.087131 12 C 2.434561 3.603242 3.376420 10.049537 3.473545 13 C 3.298531 4.421956 2.970837 10.012507 4.295785 14 C 4.611647 5.903359 2.477700 10.051605 5.733075 15 C 5.743407 6.944876 3.172307 10.365024 6.792023 16 C 4.715937 6.436310 1.304995 8.894183 5.989422 17 C 6.035501 8.042896 2.306719 7.760582 7.351301 18 C 5.249697 7.376254 1.378657 6.862565 6.556956 19 C 8.258429 10.409546 6.486787 1.163181 9.122581 20 C 5.640069 7.879846 2.462896 5.393198 6.865546 21 C 6.551566 8.803848 3.732639 4.832384 7.731838 22 C 7.276976 9.528775 4.877844 3.510262 8.350376 23 C 7.204025 9.418918 5.089920 2.592233 8.186531 24 C 6.382773 8.558280 4.252103 3.510965 7.368888 25 C 5.549559 7.751177 2.871183 4.833634 6.668392 26 C 4.025732 4.383102 4.427475 11.346582 4.661246 27 C 4.400373 4.501915 5.182645 11.510868 4.789626 28 C 5.486590 5.080458 6.532144 12.823986 5.637971 29 C 6.179167 5.532197 7.208577 13.916882 6.309557 30 C 5.919114 5.431470 6.690827 13.791371 6.212086 31 C 4.911338 4.876132 5.366191 12.572853 5.437257 32 H 2.101011 2.151116 6.367363 9.677932 1.081925 33 H 3.232455 2.149209 6.169136 12.297779 3.147015 34 H 3.259037 5.052419 1.909168 8.164058 4.405586 35 H 5.086673 6.132215 3.322114 10.948005 6.144752 36 H 6.905433 8.931120 3.350740 7.717312 8.204701 37 H 6.917999 9.122035 4.073490 5.635884 8.121030 38 H 8.106601 10.337662 5.835987 3.492965 9.147526 39 H 6.643718 8.709212 4.891973 3.494596 7.511414 40 H 5.140524 7.238570 2.525345 5.647574 6.237564 41 H 4.191255 4.574261 4.924601 10.701388 4.596518 42 H 7.127202 6.259254 8.281617 14.917958 7.135514 43 H 6.715934 6.098092 7.452817 14.705649 6.979585 44 H 3.262335 3.955777 4.086565 10.979601 4.118018 45 H 2.523958 4.187081 2.766763 9.224326 3.751694 46 H 5.647104 6.983160 2.990327 9.638423 6.682049 47 H 6.642246 7.932052 3.470387 10.546053 7.752099 48 H 6.087266 6.954636 4.179376 11.327149 6.993951 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392032 1.554173 0.000000 14 C 4.798784 2.543996 1.566132 0.000000 15 C 5.900474 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969516 2.522640 1.504326 2.481265 17 C 7.214213 4.789511 4.817899 3.915590 4.672663 18 C 6.679913 4.387723 4.270430 3.670836 4.346816 19 C 10.391937 8.972295 8.928729 8.920189 9.263470 20 C 7.398481 5.368945 5.283188 4.933638 5.478399 21 C 8.385231 6.411779 6.528668 6.146391 6.769190 22 C 9.267060 7.491971 7.595333 7.344703 7.885271 23 C 9.273085 7.683510 7.629576 7.543538 7.934338 24 C 8.390498 6.839755 6.598448 6.599148 6.872930 25 C 7.412231 5.641184 5.343164 5.237150 5.562517 26 C 3.318754 2.518393 1.525001 2.538000 2.998041 27 C 3.750033 3.587763 2.534549 3.622801 3.664445 28 C 4.414703 4.729557 3.809677 4.770187 4.655598 29 C 4.715143 5.089838 4.354474 5.125941 5.093829 30 C 4.373479 4.400057 3.851707 4.424454 4.634588 31 C 3.677636 3.114002 2.564723 3.127909 3.615243 32 H 3.132067 4.460407 5.220390 6.637050 7.642808 33 H 1.081057 2.859019 3.599936 4.874424 5.924542 34 H 4.410048 2.664943 1.923682 2.471601 3.067167 35 H 4.907340 2.736547 2.168930 1.093389 2.154307 36 H 8.131554 5.747466 5.877196 4.951753 5.671781 37 H 8.624410 6.564669 6.820873 6.312930 7.046944 38 H 10.102316 8.352749 8.556901 8.275471 8.863718 39 H 8.643067 7.296977 6.939645 7.074881 7.214810 40 H 6.866514 5.155015 4.627436 4.613634 4.791167 41 H 4.043580 3.828276 2.726058 3.862698 3.817682 42 H 5.547871 6.138120 5.438361 6.176546 6.057203 43 H 5.015759 5.080938 4.701113 5.099687 5.347011 44 H 2.718226 1.091119 2.189605 2.811992 4.224000 45 H 3.299832 1.091289 2.177408 2.732540 4.178645 46 H 6.089407 4.226981 2.788241 2.170327 1.092454 47 H 6.849592 4.710798 3.515027 2.171380 1.092991 48 H 5.882600 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944534 3.764649 2.452510 2.425280 25 C 4.161828 3.764070 2.486884 3.718497 1.402609 26 C 3.865302 6.247970 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551006 10.521233 7.366523 28 C 6.127007 8.529814 7.904013 11.855473 8.746310 29 C 6.579276 8.992526 8.553769 12.908694 9.547262 30 C 5.875334 8.224129 7.968028 12.731898 9.097777 31 C 4.534172 6.862466 6.616147 11.492463 7.770219 32 H 6.775224 7.952567 7.069781 8.922607 7.168521 33 H 5.731830 7.624294 7.225367 11.305272 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829047 2.741556 2.729861 4.583109 2.163347 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187384 5.883511 4.634031 2.675948 3.408586 40 H 3.784230 4.035142 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270168 9.754734 6.898844 42 H 7.643389 10.059170 9.630045 13.925764 10.617329 43 H 6.521597 8.786902 8.671807 13.628011 9.876387 44 H 3.380704 5.140471 5.009543 9.886027 6.131309 45 H 2.556096 3.926739 3.539918 8.133365 4.485715 46 H 2.767021 4.796523 4.187921 8.574007 5.084246 47 H 2.690502 4.482201 4.395349 9.435557 5.581937 48 H 3.436352 5.706920 5.403329 10.241736 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036857 9.077967 9.032040 7.923391 6.713098 27 C 8.699036 9.606431 9.360526 8.138314 7.054118 28 C 10.082297 10.989700 10.719050 9.474687 8.415075 29 C 10.847259 11.854340 11.709783 10.519753 9.378718 30 C 10.332473 11.439674 11.458105 10.362627 9.132406 31 C 8.979018 10.110190 10.190365 9.147524 7.885503 32 H 7.943634 8.395269 8.128083 7.365137 6.854954 33 H 9.105219 10.071967 10.136113 9.237164 8.178859 34 H 5.104340 5.999788 5.847218 4.730703 3.536787 35 H 6.804390 8.074366 8.403291 7.546326 6.171304 36 H 2.932223 4.252800 5.275671 5.288827 4.291810 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248781 9.041550 8.664540 7.390562 6.407685 42 H 11.924355 12.920345 12.746738 11.536015 10.416956 43 H 11.065008 12.224407 12.325614 11.275714 10.012784 44 H 7.095780 8.254521 8.567896 7.791601 6.555216 45 H 5.426029 6.526863 6.826048 6.107605 4.917597 46 H 6.441029 7.428549 7.307737 6.150722 4.920186 47 H 6.779454 7.936123 8.091524 7.126707 5.814418 48 H 7.832111 8.935127 8.935178 7.822335 6.540119 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629878 5.619031 6.440031 7.202202 7.211399 33 H 3.172105 3.703085 4.116919 4.106688 3.623238 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302217 8.312807 9.601027 10.033281 9.220301 37 H 8.340916 9.144489 10.515080 11.166587 10.527319 38 H 10.056265 10.630383 12.016003 12.851362 12.390587 39 H 8.145723 8.175659 9.457379 10.594652 10.579502 40 H 5.894217 6.118603 7.456589 8.468944 8.314565 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995999 4.936607 4.994406 4.058955 45 H 3.462985 4.491011 5.717394 6.142306 5.437678 46 H 3.324189 3.653532 4.732295 5.436895 5.220208 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926552 4.232583 3.843514 31 32 33 34 35 31 C 0.000000 32 H 6.474595 0.000000 33 H 3.117326 4.163051 0.000000 34 H 4.435090 5.036659 4.986999 0.000000 35 H 2.835090 7.123749 4.777163 3.475619 0.000000 36 H 7.860571 8.756953 8.545807 5.217595 5.207686 37 H 9.150187 8.398899 9.278508 5.632662 6.818051 38 H 11.044892 9.150093 10.910355 7.023257 8.942718 39 H 9.442003 7.419399 9.515419 5.019775 8.084185 40 H 7.127362 6.491173 7.595209 2.753120 5.630439 41 H 3.369630 5.282273 4.264309 3.172367 4.523660 42 H 3.390745 7.983827 4.873789 6.933488 6.066397 43 H 2.136478 7.999703 4.121407 6.557029 4.578820 44 H 2.812322 5.156042 2.675526 3.644545 2.557503 45 H 4.109069 4.601952 3.786085 2.558156 3.022581 46 H 4.247110 7.425421 6.268211 2.646997 3.063004 47 H 4.426438 8.600799 6.839908 3.875612 2.512435 48 H 3.062676 7.887855 5.748547 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312350 0.000000 38 H 4.712336 2.456642 0.000000 39 H 6.302768 4.960081 4.306718 0.000000 40 H 4.763961 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804964 10.087226 7.326288 5.427407 42 H 11.096038 12.249649 13.922742 11.569327 9.486849 43 H 9.734046 11.176870 13.144216 11.544626 9.236373 44 H 6.031434 7.107641 9.061844 8.306706 6.113759 45 H 4.832168 5.528354 7.345158 6.678933 4.606672 46 H 5.807452 6.876705 8.453539 6.377375 4.041523 47 H 5.372309 6.965125 8.864943 7.545336 5.157997 48 H 6.703057 8.112085 9.924219 8.087372 5.702727 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481231 5.994787 4.537606 0.000000 45 H 4.566655 7.201653 6.089245 1.771889 0.000000 46 H 3.494571 6.391088 6.054794 4.766829 4.410026 47 H 4.896183 6.870495 5.981924 4.905970 4.824393 48 H 3.557189 5.128731 4.539439 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844546507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000026 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2246 1238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2255 201. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000015 0.000000660 0.000000191 2 9 0.000000394 0.000001022 0.000000644 3 9 -0.000000317 0.000000402 -0.000000097 4 8 -0.000000146 -0.000000069 0.000000107 5 7 0.000000740 -0.000000075 0.000000586 6 7 0.000000522 -0.000000494 -0.000000025 7 7 0.000001124 -0.000000306 0.000000500 8 7 -0.000000209 0.000000065 -0.000000068 9 7 -0.000000388 -0.000002013 -0.000001059 10 6 0.000000869 -0.000000765 0.000000426 11 6 0.000000658 -0.000000368 0.000000378 12 6 0.000000460 0.000000286 0.000000427 13 6 -0.000000027 0.000000260 0.000000092 14 6 -0.000000143 0.000000678 0.000000134 15 6 -0.000000586 0.000000774 -0.000000112 16 6 -0.000000120 0.000000422 0.000000142 17 6 -0.000000031 0.000000158 0.000000122 18 6 -0.000000066 -0.000000089 -0.000000278 19 6 -0.000000464 -0.000001624 -0.000001004 20 6 -0.000000202 -0.000000510 -0.000000367 21 6 -0.000000063 -0.000000701 -0.000000266 22 6 -0.000000173 -0.000001055 -0.000000478 23 6 -0.000000263 -0.000001295 -0.000000770 24 6 -0.000000395 -0.000001114 -0.000000699 25 6 -0.000000398 -0.000000685 -0.000000556 26 6 -0.000000040 0.000000560 0.000000114 27 6 -0.000000255 0.000000414 0.000000110 28 6 -0.000000161 0.000000553 0.000000129 29 6 -0.000000077 0.000000928 0.000000292 30 6 0.000000049 0.000001106 0.000000571 31 6 0.000000199 0.000000815 0.000000553 32 1 0.000000952 -0.000001022 0.000000223 33 1 0.000000851 0.000000233 0.000000623 34 1 -0.000000148 -0.000000059 -0.000000249 35 1 0.000000005 0.000000855 0.000000342 36 1 -0.000000060 0.000000190 0.000000086 37 1 0.000000066 -0.000000546 -0.000000155 38 1 -0.000000045 -0.000001209 -0.000000519 39 1 -0.000000588 -0.000001247 -0.000000914 40 1 -0.000000463 -0.000000579 -0.000000532 41 1 -0.000000297 0.000000124 -0.000000170 42 1 -0.000000087 0.000001089 0.000000342 43 1 0.000000222 0.000001372 0.000000683 44 1 0.000000607 0.000000419 0.000000598 45 1 0.000000483 0.000000005 0.000000255 46 1 -0.000000716 0.000000519 -0.000000263 47 1 -0.000000693 0.000000979 -0.000000078 48 1 -0.000000598 0.000000936 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002013 RMS 0.000000587 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 0.000000050 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -4.77D-11 DEPred=-1.61D-11 R= 2.97D+00 Trust test= 2.97D+00 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-4.38858087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726750D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.748129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979012 6.698545 2 9 0 -1.994854 10.816559 2.790160 3 9 0 2.389848 9.347510 -0.042773 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123734 10.940275 5.942256 7 7 0 2.684231 12.647490 4.567207 8 7 0 -0.489078 7.380168 6.492152 9 7 0 3.766020 4.200582 11.973165 10 6 0 3.039604 11.825012 5.587945 11 6 0 1.462989 12.228896 4.281316 12 6 0 -0.109883 10.438927 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118756 3.455545 16 6 0 -1.474969 7.895324 5.809772 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863877 7.030633 7.772015 19 6 0 2.981159 4.682670 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110438 6.363677 10.063707 22 6 0 0.820124 5.787960 10.913042 23 6 0 2.016451 5.274528 10.390344 24 6 0 2.266084 5.346438 9.012746 25 6 0 1.325732 5.921557 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187489 9.285899 1.973621 28 6 0 1.301708 9.710966 0.658682 29 6 0 0.337322 10.494430 0.043740 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893299 10.436210 2.099747 32 1 0 3.996160 11.881738 6.090285 33 1 0 0.807175 12.628757 3.520591 34 1 0 0.900367 7.982367 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020539 6.777225 10.485571 38 1 0 0.630989 5.740821 11.980029 39 1 0 3.191151 4.949465 8.608509 40 1 0 1.514320 5.970439 7.105667 41 1 0 1.960582 8.673583 2.420552 42 1 0 0.460201 10.807768 -0.986859 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941384 11.088192 4.835021 45 1 0 -0.252768 10.114986 6.145849 46 1 0 -0.488806 6.497083 3.635190 47 1 0 -2.263939 6.518204 3.637247 48 1 0 -1.370871 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446425 3.885976 5.610349 2.851490 0.000000 6 N 5.936381 5.187850 6.199055 3.087219 1.350480 7 N 7.632557 5.329545 5.677010 4.513083 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177773 10 C 7.217033 5.847252 6.185886 4.073113 2.083092 11 C 6.596619 4.021806 5.278182 3.824263 1.345771 12 C 4.088692 3.015634 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345603 9.526643 4.978048 5.926461 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978235 9.177931 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734052 10.830310 6.072832 7.052423 22 C 6.073968 9.959524 11.626018 6.959851 7.963184 23 C 6.764815 10.225824 11.206183 6.764761 8.010563 24 C 6.297196 9.316565 9.900824 5.608237 7.150699 25 C 4.981853 7.997112 8.964120 4.470308 6.127114 26 C 5.267684 2.375001 3.626988 2.359588 3.018943 27 C 6.424918 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035677 4.684277 29 C 7.843590 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687877 3.684021 32 H 8.004059 6.922260 6.827661 4.796023 3.125272 33 H 6.778795 3.415986 5.095978 4.316982 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745562 11.361475 6.575295 7.302171 38 H 6.770360 10.821823 12.674760 7.980902 8.810997 39 H 7.122470 9.755544 9.738048 5.796379 7.478880 40 H 4.926281 7.377180 7.954329 3.623162 5.631061 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993739 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445821 44 H 4.151683 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450116 6.443600 0.000000 9 N 9.191976 11.285775 7.632635 0.000000 10 C 1.321785 1.358185 5.746810 9.971491 0.000000 11 C 2.203600 1.322266 5.675256 11.354396 2.087132 12 C 2.434559 3.603242 3.376423 10.049544 3.473545 13 C 3.298540 4.421949 2.970838 10.012510 4.295789 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172309 10.365028 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989410 17 C 6.035486 8.042896 2.306719 7.760583 7.351288 18 C 5.249679 7.376242 1.378657 6.862566 6.556935 19 C 8.258409 10.409510 6.486788 1.163181 9.122544 20 C 5.640050 7.879826 2.462897 5.393198 6.865519 21 C 6.551574 8.803862 3.732643 4.832384 7.731842 22 C 7.276981 9.528781 4.877848 3.510261 8.350374 23 C 7.204005 9.418887 5.089921 2.592233 8.186496 24 C 6.382725 8.558213 4.252101 3.510965 7.368820 25 C 5.549508 7.751113 2.871180 4.833634 6.668326 26 C 4.025755 4.383106 4.427476 11.346585 4.661266 27 C 4.400406 4.501913 5.182645 11.510870 4.789652 28 C 5.486627 5.080464 6.532144 12.823988 5.638006 29 C 6.179202 5.532215 7.208577 13.916884 6.309595 30 C 5.919141 5.431494 6.690828 13.791373 6.212119 31 C 4.911359 4.876150 5.366192 12.572855 5.437281 32 H 2.101011 2.151116 6.367338 9.677881 1.081925 33 H 3.232455 2.149209 6.169128 12.297761 3.147015 34 H 3.259032 5.052392 1.909166 8.164061 4.405570 35 H 5.086670 6.132221 3.322114 10.948007 6.144753 36 H 6.905416 8.931124 3.350740 7.717315 8.204687 37 H 6.918030 9.122081 4.073497 5.635882 8.121062 38 H 8.106621 10.337688 5.835991 3.492965 9.147543 39 H 6.643650 8.709115 4.891970 3.494597 7.511320 40 H 5.140445 7.238472 2.525339 5.647573 6.237468 41 H 4.191290 4.574246 4.924600 10.701391 4.596539 42 H 7.127239 6.259276 8.281617 14.917961 7.135556 43 H 6.715958 6.098123 7.452817 14.705652 6.979618 44 H 3.262330 3.955783 4.086576 10.979614 4.118018 45 H 2.523948 4.187081 2.766767 9.224340 3.751688 46 H 5.647112 6.983146 2.990330 9.638427 6.682048 47 H 6.642247 7.932046 3.470389 10.546056 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454137 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679911 4.387732 4.270433 3.670837 4.346815 19 C 10.391916 8.972302 8.928732 8.920191 9.263473 20 C 7.398473 5.368955 5.283192 4.933639 5.478399 21 C 8.385255 6.411811 6.528685 6.146397 6.769185 22 C 9.267077 7.491999 7.595348 7.344708 7.885267 23 C 9.273068 7.683518 7.629579 7.543540 7.934340 24 C 8.390448 6.839742 6.598440 6.599147 6.872938 25 C 7.412181 5.641169 5.343152 5.237148 5.562525 26 C 3.318745 2.518393 1.525001 2.537999 2.998039 27 C 3.750012 3.587764 2.534549 3.622799 3.664443 28 C 4.414687 4.729558 3.809677 4.770186 4.655595 29 C 4.715140 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859021 3.599917 4.874420 5.924525 34 H 4.410021 2.664943 1.923682 2.471600 3.067171 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624465 6.564719 6.820901 6.312939 7.046936 38 H 10.102352 8.352788 8.556922 8.275477 8.863712 39 H 8.642990 7.296950 6.939626 7.074877 7.214822 40 H 6.866431 5.154977 4.627409 4.613628 4.791183 41 H 4.043549 3.828279 2.726059 3.862697 3.817680 42 H 5.547869 6.138120 5.438361 6.176545 6.057200 43 H 5.015775 5.080936 4.701112 5.099687 5.347008 44 H 2.718236 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732535 4.178642 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270345 1.429053 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127006 8.529815 7.904014 11.855475 8.746311 29 C 6.579275 8.992528 8.553770 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616150 11.492465 7.770222 32 H 6.775207 7.952544 7.069752 8.922558 7.168485 33 H 5.731834 7.624317 7.225373 11.305256 8.091918 34 H 2.424962 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069326 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675949 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270168 9.754736 6.898845 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876390 44 H 3.380718 5.140496 5.009563 9.886041 6.131327 45 H 2.556095 3.926749 3.539929 8.133379 4.485729 46 H 2.767021 4.796517 4.187920 8.574011 5.084246 47 H 2.690501 4.482191 4.395345 9.435559 5.581935 48 H 3.436352 5.706915 5.403328 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077981 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360529 8.138304 7.054106 28 C 10.082310 10.989713 10.719052 9.474677 8.415064 29 C 10.847273 11.854352 11.709785 10.519743 9.378707 30 C 10.332488 11.439688 11.458108 10.362618 9.132396 31 C 8.979034 10.110203 10.190368 9.147515 7.885493 32 H 7.943628 8.395255 8.128036 7.365058 6.854879 33 H 9.105252 10.071991 10.136102 9.237119 8.178815 34 H 5.104352 5.999798 5.847220 4.730693 3.536773 35 H 6.804395 8.074371 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041563 8.664542 7.390551 6.407672 42 H 11.924369 12.920358 12.746741 11.536006 10.416945 43 H 11.065023 12.224421 12.325617 11.275706 10.012775 44 H 7.095820 8.254556 8.567911 7.791596 6.555209 45 H 5.426066 6.526896 6.826063 6.107599 4.917586 46 H 6.441023 7.428545 7.307740 6.150732 4.920196 47 H 6.779441 7.936113 8.091525 7.126719 5.814431 48 H 7.832108 8.935126 8.935181 7.822341 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629904 5.619069 6.440081 7.202252 7.211439 33 H 3.172075 3.703033 4.116867 4.106654 3.623225 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340943 9.144513 10.515103 11.166612 10.527344 38 H 10.056286 10.630402 12.016022 12.851382 12.390607 39 H 8.145704 8.175638 9.457359 10.594633 10.579484 40 H 5.894192 6.118577 7.456564 8.468921 8.314543 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437673 46 H 3.324186 3.653529 4.732291 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474624 0.000000 33 H 3.117318 4.163052 0.000000 34 H 4.435089 5.036645 4.986969 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860575 8.756928 8.545837 5.217595 5.207685 37 H 9.150213 8.398920 9.278573 5.632682 6.818061 38 H 11.044913 9.150099 10.910399 7.023273 8.942725 39 H 9.441985 7.419293 9.515345 5.019757 8.084180 40 H 7.127340 6.491070 7.595132 2.753087 5.630433 41 H 3.369629 5.282308 4.264251 3.172370 4.523660 42 H 3.390745 7.983883 4.873755 6.933489 6.066398 43 H 2.136478 7.999744 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675543 3.644547 2.557509 45 H 4.109064 4.601944 3.786094 2.558159 3.022570 46 H 4.247107 7.425424 6.268184 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875614 2.512435 48 H 3.062673 7.887869 5.748527 3.742693 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763973 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804987 10.087245 7.326266 5.427379 42 H 11.096039 12.249674 13.922761 11.569308 9.486827 43 H 9.734050 11.176896 13.144237 11.544608 9.236352 44 H 6.031460 7.107701 9.061891 8.306686 6.113731 45 H 4.832179 5.528409 7.345202 6.678913 4.606639 46 H 5.807445 6.876695 8.453532 6.377390 4.041544 47 H 5.372297 6.965104 8.864927 7.545356 5.158025 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994778 4.537597 0.000000 45 H 4.566661 7.201651 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766834 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845334512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000027 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1860. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3144 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3641 726. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000067 0.000000614 0.000000278 2 9 0.000000231 0.000001083 0.000000616 3 9 -0.000000395 0.000000432 -0.000000058 4 8 -0.000000137 0.000000036 -0.000000287 5 7 0.000000681 -0.000000126 0.000000170 6 7 0.000000736 -0.000000546 0.000000418 7 7 0.000000769 -0.000000469 0.000000272 8 7 -0.000000232 0.000000014 -0.000000129 9 7 -0.000000464 -0.000001976 -0.000001132 10 6 0.000000820 -0.000000824 0.000000305 11 6 0.000000878 0.000000088 0.000000699 12 6 0.000000494 0.000000076 0.000000336 13 6 0.000000109 0.000000401 0.000000198 14 6 -0.000000182 0.000000557 0.000000160 15 6 -0.000000545 0.000000786 -0.000000019 16 6 -0.000000075 0.000000358 0.000000043 17 6 -0.000000041 0.000000229 -0.000000012 18 6 -0.000000144 -0.000000092 -0.000000045 19 6 -0.000000313 -0.000001704 -0.000000879 20 6 -0.000000202 -0.000000484 -0.000000320 21 6 -0.000000062 -0.000000661 -0.000000396 22 6 -0.000000077 -0.000001072 -0.000000556 23 6 -0.000000389 -0.000001244 -0.000000708 24 6 -0.000000497 -0.000001086 -0.000000785 25 6 -0.000000378 -0.000000750 -0.000000516 26 6 0.000000060 0.000000503 0.000000317 27 6 -0.000000126 0.000000357 0.000000015 28 6 -0.000000211 0.000000582 0.000000092 29 6 -0.000000038 0.000000936 0.000000357 30 6 0.000000140 0.000001077 0.000000487 31 6 0.000000113 0.000000935 0.000000383 32 1 0.000000940 -0.000001041 0.000000181 33 1 0.000000880 0.000000187 0.000000701 34 1 -0.000000143 -0.000000185 -0.000000061 35 1 -0.000000042 0.000000888 0.000000345 36 1 0.000000024 0.000000171 0.000000074 37 1 0.000000072 -0.000000491 -0.000000156 38 1 -0.000000024 -0.000001188 -0.000000505 39 1 -0.000000584 -0.000001280 -0.000000896 40 1 -0.000000493 -0.000000581 -0.000000581 41 1 -0.000000260 0.000000092 -0.000000123 42 1 -0.000000084 0.000001059 0.000000405 43 1 0.000000223 0.000001352 0.000000717 44 1 0.000000575 0.000000441 0.000000554 45 1 0.000000471 0.000000071 0.000000385 46 1 -0.000000704 0.000000529 -0.000000263 47 1 -0.000000712 0.000000968 -0.000000071 48 1 -0.000000596 0.000000977 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001976 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000042 Search for a local minimum. Step number 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= 2.50D-11 DEPred=-1.75D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.54584683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.781032D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979011 6.698544 2 9 0 -1.994852 10.816556 2.790160 3 9 0 2.389859 9.347518 -0.042765 4 8 0 1.083862 8.428605 4.478996 5 7 0 1.111217 11.213436 5.091373 6 7 0 2.123745 10.940272 5.942234 7 7 0 2.684205 12.647515 4.567203 8 7 0 -0.489079 7.380161 6.492151 9 7 0 3.766015 4.200575 11.973165 10 6 0 3.039602 11.825023 5.587921 11 6 0 1.462960 12.228917 4.281327 12 6 0 -0.109881 10.438920 5.113595 13 6 0 -0.053385 9.196318 4.181822 14 6 0 -1.352371 8.343990 4.379154 15 6 0 -1.368974 7.118751 3.455543 16 6 0 -1.474969 7.895319 5.809770 17 6 0 -2.183589 7.277627 8.053905 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981155 4.682664 11.262831 20 6 0 0.123824 6.434240 8.682000 21 6 0 -0.110427 6.363701 10.063710 22 6 0 0.820134 5.787983 10.913045 23 6 0 2.016448 5.274523 10.390344 24 6 0 2.266069 5.346408 9.012742 25 6 0 1.325718 5.921528 8.172207 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187496 9.285901 1.973627 28 6 0 1.301717 9.710970 0.658689 29 6 0 0.337331 10.494435 0.043746 30 6 0 -0.781225 10.861124 0.785600 31 6 0 -0.893294 10.436209 2.099749 32 1 0 3.996167 11.881749 6.090245 33 1 0 0.807130 12.628785 3.520619 34 1 0 0.900369 7.982359 5.329519 35 1 0 -2.211013 8.978547 4.143417 36 1 0 -2.733785 7.069904 8.960448 37 1 0 -1.020517 6.777271 10.485575 38 1 0 0.631009 5.740865 11.980035 39 1 0 3.191126 4.949413 8.608504 40 1 0 1.514296 5.970390 7.105660 41 1 0 1.960588 8.673586 2.420558 42 1 0 0.460213 10.807775 -0.986852 43 1 0 -1.568147 11.472149 0.357354 44 1 0 -0.941389 11.088180 4.835032 45 1 0 -0.252759 10.114976 6.145854 46 1 0 -0.488800 6.497079 3.635189 47 1 0 -2.263933 6.518198 3.637242 48 1 0 -1.370863 7.426653 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926372 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446423 3.885969 5.610343 2.851497 0.000000 6 N 5.936392 5.187843 6.199023 3.087215 1.350480 7 N 7.632554 5.329527 5.677008 4.513101 2.192174 8 N 2.556075 5.270759 7.407016 2.761552 4.383734 9 N 9.349359 12.699857 13.144101 9.012921 10.177781 10 C 7.217040 5.847239 6.185857 4.073118 2.083091 11 C 6.596609 4.021791 5.278197 3.824285 1.345771 12 C 4.088686 3.015638 5.833345 2.422624 1.446184 13 C 4.036795 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715611 3.808965 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162258 2.933082 4.267828 17 C 1.714705 6.345600 9.526643 4.978047 5.926460 18 C 2.543279 6.358553 8.776419 4.073326 5.346278 19 C 8.189045 11.583239 12.244468 7.978234 9.177938 20 C 3.982949 7.642464 9.473312 4.750201 6.058735 21 C 4.699424 8.734042 10.830301 6.072823 7.052409 22 C 6.073968 9.959515 11.626009 6.959844 7.963174 23 C 6.764815 10.225823 11.206180 6.764760 8.010569 24 C 6.297195 9.316571 9.900829 5.608244 7.150723 25 C 4.981851 7.997119 8.964126 4.470317 6.127140 26 C 5.267683 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684269 29 C 7.843590 3.617407 2.352822 4.949385 5.156976 30 C 6.931105 2.343744 3.610120 4.799674 4.716475 31 C 5.610746 1.354533 4.068748 3.687877 3.684014 32 H 8.004072 6.922247 6.827618 4.796024 3.125272 33 H 6.778775 3.415969 5.096023 4.317011 2.136106 34 H 4.101051 4.781560 5.739657 0.977851 3.246694 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256437 10.606464 6.041847 6.850010 37 H 4.423625 8.745545 11.361460 6.575280 7.302141 38 H 6.770361 10.821810 12.674747 7.980890 8.810976 39 H 7.122468 9.755555 9.738059 5.796393 7.478918 40 H 4.926279 7.377193 7.954343 3.623183 5.631106 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126433 43 H 7.373269 2.555470 4.509984 5.769250 5.445811 44 H 4.151667 2.316261 6.157923 3.361807 2.072339 45 H 3.496624 3.845489 6.772845 2.721915 2.044254 46 H 4.208794 4.651897 5.471656 2.629842 5.188886 47 H 3.463761 4.389286 6.573072 3.945369 5.962498 48 H 4.611297 3.468072 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450129 6.443615 0.000000 9 N 9.191991 11.285805 7.632634 0.000000 10 C 1.321785 1.358185 5.746827 9.971521 0.000000 11 C 2.203600 1.322266 5.675265 11.354413 2.087132 12 C 2.434560 3.603242 3.376420 10.049538 3.473545 13 C 3.298533 4.421954 2.970837 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733075 15 C 5.743408 6.944874 3.172308 10.365025 6.792023 16 C 4.715934 6.436309 1.304995 8.894183 5.989420 17 C 6.035499 8.042897 2.306719 7.760582 7.351300 18 C 5.249694 7.376252 1.378657 6.862565 6.556952 19 C 8.258424 10.409538 6.486787 1.163181 9.122572 20 C 5.640066 7.879841 2.462896 5.393198 6.865540 21 C 6.551572 8.803856 3.732640 4.832384 7.731844 22 C 7.276981 9.528780 4.877845 3.510262 8.350380 23 C 7.204021 9.418911 5.089920 2.592233 8.186523 24 C 6.382758 8.558261 4.252102 3.510965 7.368868 25 C 5.549543 7.751158 2.871182 4.833634 6.668373 26 C 4.025738 4.383102 4.427475 11.346582 4.661251 27 C 4.400381 4.501913 5.182645 11.510868 4.789631 28 C 5.486598 5.080458 6.532144 12.823985 5.637978 29 C 6.179175 5.532200 7.208577 13.916881 6.309566 30 C 5.919120 5.431474 6.690827 13.791371 6.212094 31 C 4.911343 4.876135 5.366191 12.572853 5.437262 32 H 2.101011 2.151116 6.367358 9.677920 1.081925 33 H 3.232455 2.149208 6.169134 12.297774 3.147015 34 H 3.259036 5.052413 1.909168 8.164059 4.405582 35 H 5.086672 6.132216 3.322114 10.948006 6.144752 36 H 6.905431 8.931123 3.350740 7.717313 8.204700 37 H 6.918014 9.122053 4.073493 5.635883 8.121046 38 H 8.106611 10.337674 5.835988 3.492965 9.147536 39 H 6.643696 8.709182 4.891972 3.494596 7.511384 40 H 5.140498 7.238539 2.525343 5.647573 6.237533 41 H 4.191263 4.574256 4.924600 10.701388 4.596523 42 H 7.127210 6.259258 8.281617 14.917958 7.135523 43 H 6.715940 6.098099 7.452817 14.705650 6.979592 44 H 3.262334 3.955779 4.086567 10.979604 4.118018 45 H 2.523955 4.187081 2.766764 9.224329 3.751692 46 H 5.647107 6.983156 2.990328 9.638425 6.682049 47 H 6.642247 7.932050 3.470387 10.546054 7.752098 48 H 6.087269 6.954635 4.179377 11.327150 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900471 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969517 2.522640 1.504326 2.481264 17 C 7.214217 4.789515 4.817901 3.915590 4.672662 18 C 6.679914 4.387726 4.270431 3.670836 4.346816 19 C 10.391932 8.972296 8.928729 8.920189 9.263471 20 C 7.398479 5.368948 5.283189 4.933638 5.478399 21 C 8.385240 6.411789 6.528673 6.146393 6.769188 22 C 9.267067 7.491980 7.595338 7.344705 7.885269 23 C 9.273081 7.683512 7.629576 7.543539 7.934338 24 C 8.390483 6.839749 6.598445 6.599148 6.872932 25 C 7.412215 5.641178 5.343159 5.237149 5.562519 26 C 3.318751 2.518393 1.525001 2.538000 2.998040 27 C 3.750027 3.587763 2.534549 3.622800 3.664444 28 C 4.414698 4.729557 3.809677 4.770186 4.655597 29 C 4.715142 5.089838 4.354474 5.125941 5.093827 30 C 4.373480 4.400057 3.851707 4.424454 4.634587 31 C 3.677637 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220391 6.637050 7.642809 33 H 1.081057 2.859019 3.599931 4.874423 5.924536 34 H 4.410041 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131559 5.747470 5.877197 4.951753 5.671778 37 H 8.624430 6.564686 6.820882 6.312933 7.046941 38 H 10.102330 8.352762 8.556908 8.275473 8.863716 39 H 8.643043 7.296967 6.939638 7.074880 7.214814 40 H 6.866487 5.155001 4.627426 4.613632 4.791173 41 H 4.043571 3.828277 2.726058 3.862698 3.817681 42 H 5.547870 6.138120 5.438361 6.176545 6.057202 43 H 5.015762 5.080938 4.701113 5.099687 5.347010 44 H 2.718228 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089402 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979279 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161827 3.764071 2.486884 3.718497 1.402609 26 C 3.865302 6.247971 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551005 10.521233 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875335 8.224130 7.968029 12.731899 9.097777 31 C 4.534172 6.862468 6.616148 11.492463 7.770220 32 H 6.775221 7.952564 7.069775 8.922596 7.168514 33 H 5.731831 7.624301 7.225369 11.305268 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829049 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408586 40 H 3.784229 4.035144 2.687722 4.592601 2.152538 41 H 4.888304 7.131444 6.270167 9.754733 6.898843 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786903 8.671808 13.628011 9.876387 44 H 3.380708 5.140478 5.009548 9.886030 6.131313 45 H 2.556097 3.926743 3.539922 8.133368 4.485719 46 H 2.767021 4.796521 4.187921 8.574008 5.084246 47 H 2.690502 4.482197 4.395347 9.435557 5.581936 48 H 3.436352 5.706918 5.403329 10.241737 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077971 9.032041 7.923387 6.713094 27 C 8.699040 9.606435 9.360526 8.138309 7.054113 28 C 10.082300 10.989703 10.719050 9.474682 8.415070 29 C 10.847263 11.854343 11.709782 10.519749 9.378713 30 C 10.332478 11.439679 11.458106 10.362623 9.132402 31 C 8.979024 10.110194 10.190366 9.147520 7.885499 32 H 7.943638 8.395270 8.128073 7.365114 6.854932 33 H 9.105230 10.071976 10.136110 9.237150 8.178845 34 H 5.104344 5.999791 5.847218 4.730699 3.536781 35 H 6.804391 8.074367 8.403291 7.546325 6.171302 36 H 2.932221 4.252799 5.275672 5.288829 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248784 9.041553 8.664539 7.390557 6.407679 42 H 11.924359 12.920349 12.746738 11.536010 10.416951 43 H 11.065013 12.224412 12.325614 11.275711 10.012780 44 H 7.095792 8.254532 8.567899 7.791598 6.555212 45 H 5.426041 6.526874 6.826052 6.107601 4.917591 46 H 6.441027 7.428547 7.307738 6.150726 4.920189 47 H 6.779450 7.936119 8.091524 7.126711 5.814422 48 H 7.832110 8.935127 8.935179 7.822337 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629884 5.619040 6.440042 7.202213 7.211408 33 H 3.172096 3.703071 4.116905 4.106679 3.623234 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033282 9.220302 37 H 8.340925 9.144496 10.515087 11.166596 10.527327 38 H 10.056272 10.630389 12.016009 12.851368 12.390594 39 H 8.145715 8.175650 9.457370 10.594644 10.579495 40 H 5.894207 6.118593 7.456579 8.468935 8.314557 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936605 4.994405 4.058953 45 H 3.462985 4.491011 5.717395 6.142306 5.437677 46 H 3.324187 3.653530 4.732293 5.436893 5.220206 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666446 3.192166 3.926551 4.232582 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474602 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036656 4.986991 0.000000 35 H 2.835091 7.123749 4.777165 3.475619 0.000000 36 H 7.860573 8.756949 8.545816 5.217595 5.207686 37 H 9.150196 8.398912 9.278530 5.632669 6.818054 38 H 11.044899 9.150102 10.910370 7.023262 8.942720 39 H 9.441997 7.419366 9.515396 5.019768 8.084183 40 H 7.127354 6.491140 7.595184 2.753108 5.630437 41 H 3.369629 5.282281 4.264294 3.172367 4.523660 42 H 3.390745 7.983840 4.873780 6.933488 6.066398 43 H 2.136478 7.999713 4.121407 6.557029 4.578821 44 H 2.812321 5.156042 2.675530 3.644546 2.557504 45 H 4.109068 4.601950 3.786087 2.558157 3.022579 46 H 4.247109 7.425422 6.268203 2.646999 3.063004 47 H 4.426437 8.600799 6.839905 3.875613 2.512435 48 H 3.062675 7.887858 5.748540 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312344 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302771 4.960081 4.306718 0.000000 40 H 4.763965 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804971 10.087231 7.326279 5.427396 42 H 11.096039 12.249657 13.922748 11.569319 9.486840 43 H 9.734048 11.176879 13.144223 11.544619 9.236365 44 H 6.031441 7.107660 9.061858 8.306698 6.113748 45 H 4.832173 5.528373 7.345173 6.678924 4.606659 46 H 5.807449 6.876701 8.453537 6.377381 4.041530 47 H 5.372305 6.965118 8.864938 7.545342 5.158007 48 H 6.703055 8.112083 9.924217 8.087375 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994785 4.537605 0.000000 45 H 4.566656 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391086 6.054792 4.766830 4.410026 47 H 4.896182 6.870494 5.981924 4.905972 4.824393 48 H 3.557189 5.128729 4.539438 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844993140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000018 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3172 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2818 2697. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000028 0.000000639 0.000000239 2 9 0.000000372 0.000001027 0.000000658 3 9 -0.000000332 0.000000410 -0.000000085 4 8 -0.000000121 -0.000000084 0.000000073 5 7 0.000000582 -0.000000205 0.000000564 6 7 0.000000620 -0.000000487 0.000000061 7 7 0.000001167 -0.000000417 0.000000620 8 7 -0.000000170 0.000000061 -0.000000116 9 7 -0.000000407 -0.000002003 -0.000001075 10 6 0.000000869 -0.000000639 0.000000273 11 6 0.000000799 -0.000000230 0.000000414 12 6 0.000000433 0.000000236 0.000000405 13 6 0.000000000 0.000000265 0.000000125 14 6 -0.000000138 0.000000664 0.000000141 15 6 -0.000000580 0.000000774 -0.000000102 16 6 -0.000000114 0.000000426 0.000000108 17 6 -0.000000079 0.000000170 0.000000107 18 6 -0.000000152 -0.000000083 -0.000000208 19 6 -0.000000441 -0.000001637 -0.000000989 20 6 -0.000000198 -0.000000514 -0.000000329 21 6 -0.000000090 -0.000000688 -0.000000264 22 6 -0.000000151 -0.000001063 -0.000000499 23 6 -0.000000259 -0.000001302 -0.000000732 24 6 -0.000000399 -0.000001116 -0.000000696 25 6 -0.000000372 -0.000000698 -0.000000582 26 6 -0.000000054 0.000000566 0.000000133 27 6 -0.000000191 0.000000398 0.000000049 28 6 -0.000000189 0.000000569 0.000000121 29 6 -0.000000075 0.000000926 0.000000318 30 6 0.000000095 0.000001091 0.000000537 31 6 0.000000158 0.000000853 0.000000513 32 1 0.000000888 -0.000001039 0.000000192 33 1 0.000000804 0.000000243 0.000000591 34 1 -0.000000166 -0.000000065 -0.000000224 35 1 -0.000000002 0.000000874 0.000000333 36 1 -0.000000023 0.000000192 0.000000062 37 1 0.000000078 -0.000000534 -0.000000164 38 1 -0.000000044 -0.000001200 -0.000000513 39 1 -0.000000587 -0.000001256 -0.000000917 40 1 -0.000000475 -0.000000579 -0.000000548 41 1 -0.000000292 0.000000121 -0.000000162 42 1 -0.000000087 0.000001084 0.000000358 43 1 0.000000223 0.000001367 0.000000694 44 1 0.000000596 0.000000433 0.000000576 45 1 0.000000477 0.000000004 0.000000297 46 1 -0.000000710 0.000000520 -0.000000261 47 1 -0.000000695 0.000000981 -0.000000076 48 1 -0.000000598 0.000000945 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002003 RMS 0.000000585 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 0.000000039 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -4.87D-11 DEPred=-8.78D-12 R= 5.54D+00 Trust test= 5.54D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.25121051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 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2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 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3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92767 0.00000 0.00000 -0.00001 -0.00001 0.92766 D31 3.04236 -0.00000 0.00000 -0.00001 -0.00001 3.04235 D32 -1.12670 -0.00000 0.00000 -0.00001 -0.00001 -1.12671 D33 3.05633 0.00000 0.00000 -0.00001 -0.00001 3.05632 D34 -1.11217 -0.00000 0.00000 -0.00001 -0.00001 -1.11218 D35 1.00195 -0.00000 0.00000 -0.00001 -0.00001 1.00195 D36 -1.13998 0.00000 0.00000 -0.00001 -0.00001 -1.13999 D37 0.97471 -0.00000 0.00000 -0.00001 -0.00001 0.97470 D38 3.08884 -0.00000 0.00000 -0.00001 -0.00001 3.08883 D39 -1.05738 -0.00000 0.00000 -0.00000 -0.00000 -1.05738 D40 1.07234 -0.00000 0.00000 -0.00000 -0.00000 1.07234 D41 3.13638 -0.00000 0.00000 -0.00000 -0.00000 3.13638 D42 3.11621 -0.00000 0.00000 -0.00000 -0.00000 3.11621 D43 -1.03726 -0.00000 0.00000 -0.00000 -0.00000 -1.03726 D44 1.02678 -0.00000 0.00000 -0.00000 -0.00000 1.02678 D45 1.00881 0.00000 0.00000 -0.00000 -0.00000 1.00880 D46 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D47 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0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.923195D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979011 6.698545 2 9 0 -1.994854 10.816559 2.790160 3 9 0 2.389848 9.347510 -0.042773 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940274 5.942255 7 7 0 2.684231 12.647490 4.567207 8 7 0 -0.489078 7.380168 6.492152 9 7 0 3.766021 4.200583 11.973165 10 6 0 3.039605 11.825012 5.587944 11 6 0 1.462988 12.228897 4.281317 12 6 0 -0.109882 10.438926 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368980 7.118756 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981160 4.682670 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363678 10.063707 22 6 0 0.820124 5.787961 10.913042 23 6 0 2.016451 5.274528 10.390344 24 6 0 2.266084 5.346438 9.012746 25 6 0 1.325731 5.921556 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187489 9.285899 1.973621 28 6 0 1.301708 9.710966 0.658682 29 6 0 0.337322 10.494430 0.043741 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436210 2.099747 32 1 0 3.996161 11.881737 6.090283 33 1 0 0.807173 12.628759 3.520593 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069900 8.960446 37 1 0 -1.020538 6.777226 10.485571 38 1 0 0.630990 5.740823 11.980029 39 1 0 3.191151 4.949464 8.608509 40 1 0 1.514319 5.970438 7.105667 41 1 0 1.960582 8.673584 2.420552 42 1 0 0.460201 10.807769 -0.986858 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941384 11.088191 4.835021 45 1 0 -0.252768 10.114985 6.145849 46 1 0 -0.488806 6.497083 3.635190 47 1 0 -2.263939 6.518204 3.637247 48 1 0 -1.370871 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446426 3.885975 5.610349 2.851490 0.000000 6 N 5.936382 5.187850 6.199054 3.087219 1.350480 7 N 7.632558 5.329544 5.677010 4.513083 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177773 10 C 7.217033 5.847251 6.185885 4.073113 2.083092 11 C 6.596619 4.021805 5.278183 3.824264 1.345771 12 C 4.088692 3.015635 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345603 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346275 19 C 8.189046 11.583240 12.244471 7.978234 9.177930 20 C 3.982950 7.642466 9.473313 4.750202 6.058730 21 C 4.699424 8.734051 10.830310 6.072831 7.052422 22 C 6.073968 9.959523 11.626018 6.959851 7.963183 23 C 6.764815 10.225824 11.206183 6.764761 8.010562 24 C 6.297196 9.316565 9.900824 5.608237 7.150698 25 C 4.981853 7.997112 8.964120 4.470308 6.127114 26 C 5.267685 2.375001 3.626988 2.359588 3.018943 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035677 4.684277 29 C 7.843591 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610748 1.354533 4.068748 3.687878 3.684021 32 H 8.004060 6.922260 6.827659 4.796022 3.125272 33 H 6.778795 3.415986 5.095981 4.316984 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361475 6.575294 7.302170 38 H 6.770360 10.821822 12.674760 7.980901 8.810995 39 H 7.122470 9.755544 9.738048 5.796379 7.478880 40 H 4.926281 7.377180 7.954329 3.623162 5.631062 41 H 6.561191 4.513804 2.589675 2.250744 3.782266 42 H 8.877062 4.504802 2.597535 5.993739 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445821 44 H 4.151683 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721918 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468070 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450116 6.443601 0.000000 9 N 9.191975 11.285775 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971491 0.000000 11 C 2.203600 1.322266 5.675256 11.354396 2.087132 12 C 2.434560 3.603242 3.376423 10.049543 3.473545 13 C 3.298539 4.421950 2.970838 10.012509 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172309 10.365028 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989410 17 C 6.035487 8.042896 2.306719 7.760583 7.351288 18 C 5.249680 7.376242 1.378657 6.862566 6.556935 19 C 8.258408 10.409510 6.486788 1.163181 9.122543 20 C 5.640050 7.879826 2.462897 5.393198 6.865519 21 C 6.551574 8.803861 3.732643 4.832384 7.731842 22 C 7.276980 9.528780 4.877848 3.510261 8.350373 23 C 7.204004 9.418886 5.089921 2.592233 8.186496 24 C 6.382725 8.558214 4.252101 3.510965 7.368821 25 C 5.549508 7.751114 2.871180 4.833634 6.668327 26 C 4.025754 4.383106 4.427476 11.346584 4.661265 27 C 4.400405 4.501913 5.182645 11.510870 4.789651 28 C 5.486626 5.080464 6.532144 12.823988 5.638005 29 C 6.179201 5.532215 7.208577 13.916884 6.309594 30 C 5.919140 5.431493 6.690828 13.791373 6.212118 31 C 4.911358 4.876150 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367338 9.677881 1.081925 33 H 3.232455 2.149209 6.169128 12.297760 3.147015 34 H 3.259032 5.052393 1.909166 8.164060 4.405570 35 H 5.086670 6.132220 3.322114 10.948007 6.144753 36 H 6.905417 8.931124 3.350740 7.717315 8.204688 37 H 6.918029 9.122080 4.073497 5.635882 8.121062 38 H 8.106620 10.337687 5.835991 3.492965 9.147542 39 H 6.643650 8.709116 4.891970 3.494597 7.511321 40 H 5.140446 7.238474 2.525339 5.647573 6.237469 41 H 4.191288 4.574247 4.924601 10.701391 4.596538 42 H 7.127237 6.259275 8.281617 14.917960 7.135554 43 H 6.715957 6.098122 7.452817 14.705652 6.979617 44 H 3.262331 3.955783 4.086576 10.979613 4.118018 45 H 2.523949 4.187082 2.766766 9.224339 3.751688 46 H 5.647111 6.983146 2.990330 9.638428 6.682048 47 H 6.642247 7.932046 3.470389 10.546056 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817904 3.915590 4.672658 18 C 6.679911 4.387732 4.270433 3.670837 4.346815 19 C 10.391916 8.972301 8.928732 8.920191 9.263473 20 C 7.398473 5.368954 5.283192 4.933639 5.478400 21 C 8.385254 6.411810 6.528684 6.146396 6.769185 22 C 9.267076 7.491998 7.595347 7.344708 7.885268 23 C 9.273067 7.683517 7.629579 7.543540 7.934340 24 C 8.390448 6.839742 6.598439 6.599147 6.872938 25 C 7.412182 5.641168 5.343152 5.237148 5.562525 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750013 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410022 2.664942 1.923682 2.471600 3.067171 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624464 6.564718 6.820900 6.312939 7.046937 38 H 10.102350 8.352787 8.556922 8.275477 8.863713 39 H 8.642990 7.296950 6.939626 7.074877 7.214822 40 H 6.866433 5.154977 4.627409 4.613628 4.791183 41 H 4.043551 3.828278 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015775 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732535 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291534 6.763583 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127007 8.529815 7.904014 11.855475 8.746311 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534173 6.862470 6.616149 11.492465 7.770222 32 H 6.775208 7.952545 7.069753 8.922558 7.168486 33 H 5.731834 7.624317 7.225373 11.305255 8.091918 34 H 2.424962 4.174891 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675949 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270168 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380718 5.140496 5.009562 9.886040 6.131326 45 H 2.556095 3.926749 3.539929 8.133378 4.485728 46 H 2.767021 4.796517 4.187920 8.574011 5.084247 47 H 2.690501 4.482191 4.395345 9.435559 5.581936 48 H 3.436352 5.706915 5.403329 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360528 8.138304 7.054106 28 C 10.082310 10.989712 10.719052 9.474677 8.415064 29 C 10.847273 11.854352 11.709785 10.519744 9.378707 30 C 10.332487 11.439687 11.458108 10.362618 9.132396 31 C 8.979033 10.110203 10.190368 9.147515 7.885493 32 H 7.943628 8.395255 8.128037 7.365059 6.854879 33 H 9.105251 10.071990 10.136101 9.237119 8.178815 34 H 5.104352 5.999798 5.847219 4.730693 3.536773 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664542 7.390551 6.407672 42 H 11.924368 12.920357 12.746741 11.536006 10.416945 43 H 11.065023 12.224420 12.325616 11.275706 10.012775 44 H 7.095819 8.254555 8.567910 7.791596 6.555209 45 H 5.426064 6.526895 6.826062 6.107598 4.917586 46 H 6.441024 7.428545 7.307740 6.150733 4.920196 47 H 6.779442 7.936113 8.091526 7.126719 5.814431 48 H 7.832109 8.935126 8.935181 7.822342 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619067 6.440079 7.202250 7.211438 33 H 3.172077 3.703036 4.116869 4.106655 3.623226 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302220 8.312808 9.601028 10.033283 9.220304 37 H 8.340942 9.144512 10.515103 11.166611 10.527344 38 H 10.056285 10.630402 12.016022 12.851381 12.390607 39 H 8.145704 8.175638 9.457359 10.594633 10.579484 40 H 5.894192 6.118577 7.456565 8.468922 8.314543 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324186 3.653528 4.732291 5.436891 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474623 0.000000 33 H 3.117319 4.163051 0.000000 34 H 4.435089 5.036645 4.986970 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860575 8.756929 8.545836 5.217595 5.207685 37 H 9.150212 8.398920 9.278571 5.632682 6.818060 38 H 11.044912 9.150098 10.910397 7.023272 8.942724 39 H 9.441985 7.419293 9.515346 5.019757 8.084180 40 H 7.127340 6.491071 7.595134 2.753088 5.630433 41 H 3.369629 5.282306 4.264253 3.172370 4.523660 42 H 3.390745 7.983881 4.873757 6.933489 6.066398 43 H 2.136478 7.999742 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022570 46 H 4.247107 7.425424 6.268185 2.647002 3.063004 47 H 4.426435 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887868 5.748527 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087245 7.326267 5.427380 42 H 11.096040 12.249673 13.922761 11.569308 9.486827 43 H 9.734050 11.176896 13.144236 11.544609 9.236353 44 H 6.031460 7.107700 9.061889 8.306686 6.113731 45 H 4.832180 5.528408 7.345201 6.678913 4.606639 46 H 5.807445 6.876696 8.453533 6.377391 4.041544 47 H 5.372297 6.965105 8.864928 7.545356 5.158024 48 H 6.703051 8.112080 9.924215 8.087382 5.702739 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994778 4.537597 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766833 4.410028 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539435 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845323595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000017 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3361. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2273 230. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000039 0.000000616 0.000000272 2 9 0.000000248 0.000001075 0.000000611 3 9 -0.000000385 0.000000427 -0.000000061 4 8 -0.000000123 0.000000031 -0.000000259 5 7 0.000000666 -0.000000151 0.000000252 6 7 0.000000713 -0.000000576 0.000000366 7 7 0.000000854 -0.000000519 0.000000422 8 7 -0.000000183 0.000000024 -0.000000164 9 7 -0.000000409 -0.000002006 -0.000001084 10 6 0.000000860 -0.000000708 0.000000220 11 6 0.000000835 0.000000074 0.000000606 12 6 0.000000466 0.000000137 0.000000340 13 6 0.000000072 0.000000367 0.000000189 14 6 -0.000000185 0.000000567 0.000000153 15 6 -0.000000554 0.000000779 -0.000000025 16 6 -0.000000118 0.000000375 0.000000053 17 6 -0.000000072 0.000000237 -0.000000007 18 6 -0.000000166 -0.000000089 -0.000000056 19 6 -0.000000553 -0.000001562 -0.000001091 20 6 -0.000000188 -0.000000493 -0.000000324 21 6 -0.000000065 -0.000000670 -0.000000315 22 6 0.000000035 -0.000001123 -0.000000590 23 6 -0.000000285 -0.000001302 -0.000000647 24 6 -0.000000496 -0.000001107 -0.000000623 25 6 -0.000000329 -0.000000767 -0.000000536 26 6 0.000000056 0.000000512 0.000000293 27 6 -0.000000141 0.000000363 0.000000032 28 6 -0.000000206 0.000000584 0.000000096 29 6 -0.000000048 0.000000932 0.000000362 30 6 0.000000138 0.000001077 0.000000493 31 6 0.000000119 0.000000926 0.000000406 32 1 0.000000930 -0.000001057 0.000000189 33 1 0.000000855 0.000000197 0.000000690 34 1 -0.000000139 -0.000000178 -0.000000082 35 1 -0.000000038 0.000000878 0.000000351 36 1 0.000000017 0.000000175 0.000000076 37 1 0.000000067 -0.000000485 -0.000000160 38 1 -0.000000038 -0.000001169 -0.000000528 39 1 -0.000000614 -0.000001273 -0.000000916 40 1 -0.000000500 -0.000000586 -0.000000588 41 1 -0.000000261 0.000000091 -0.000000124 42 1 -0.000000084 0.000001064 0.000000398 43 1 0.000000223 0.000001354 0.000000713 44 1 0.000000590 0.000000427 0.000000567 45 1 0.000000479 0.000000058 0.000000375 46 1 -0.000000704 0.000000526 -0.000000263 47 1 -0.000000705 0.000000973 -0.000000073 48 1 -0.000000596 0.000000974 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002006 RMS 0.000000586 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 0.000000044 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= 5.23D-11 DEPred=-7.92D-12 R=-6.60D+00 Trust test=-6.60D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.26520276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11187 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 -0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 -0.00000 0.00000 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2.11973 -0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 -0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00001 0.00001 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 -0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 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0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000023 0.000004 NO Predicted change in Energy=-1.264902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979011 6.698543 2 9 0 -1.994852 10.816555 2.790161 3 9 0 2.389861 9.347521 -0.042764 4 8 0 1.083863 8.428603 4.478996 5 7 0 1.111216 11.213435 5.091373 6 7 0 2.123747 10.940270 5.942230 7 7 0 2.684199 12.647520 4.567205 8 7 0 -0.489079 7.380159 6.492149 9 7 0 3.766014 4.200576 11.973165 10 6 0 3.039601 11.825024 5.587919 11 6 0 1.462955 12.228921 4.281331 12 6 0 -0.109882 10.438918 5.113596 13 6 0 -0.053385 9.196317 4.181822 14 6 0 -1.352371 8.343988 4.379153 15 6 0 -1.368972 7.118750 3.455542 16 6 0 -1.474969 7.895317 5.809768 17 6 0 -2.183589 7.277627 8.053904 18 6 0 -0.863878 7.030631 7.772013 19 6 0 2.981154 4.682664 11.262832 20 6 0 0.123824 6.434239 8.682000 21 6 0 -0.110423 6.363709 10.063710 22 6 0 0.820137 5.787992 10.913046 23 6 0 2.016447 5.274523 10.390344 24 6 0 2.266064 5.346399 9.012741 25 6 0 1.325714 5.921519 8.172205 26 6 0 0.070947 9.646302 2.730035 27 6 0 1.187497 9.285902 1.973627 28 6 0 1.301718 9.710973 0.658690 29 6 0 0.337333 10.494437 0.043747 30 6 0 -0.781224 10.861125 0.785601 31 6 0 -0.893293 10.436209 2.099750 32 1 0 3.996167 11.881748 6.090240 33 1 0 0.807122 12.628791 3.520627 34 1 0 0.900370 7.982357 5.329518 35 1 0 -2.211012 8.978545 4.143416 36 1 0 -2.733785 7.069905 8.960448 37 1 0 -1.020510 6.777287 10.485576 38 1 0 0.631015 5.740880 11.980037 39 1 0 3.191119 4.949398 8.608502 40 1 0 1.514289 5.970375 7.105658 41 1 0 1.960590 8.673587 2.420558 42 1 0 0.460214 10.807778 -0.986851 43 1 0 -1.568146 11.472149 0.357355 44 1 0 -0.941390 11.088177 4.835034 45 1 0 -0.252759 10.114973 6.145855 46 1 0 -0.488798 6.497078 3.635188 47 1 0 -2.263931 6.518196 3.637240 48 1 0 -1.370861 7.426652 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926371 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446422 3.885968 5.610342 2.851498 0.000000 6 N 5.936392 5.187842 6.199017 3.087213 1.350480 7 N 7.632552 5.329525 5.677010 4.513105 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383734 9 N 9.349359 12.699856 13.144101 9.012920 10.177781 10 C 7.217040 5.847237 6.185853 4.073119 2.083091 11 C 6.596606 4.021790 5.278202 3.824290 1.345771 12 C 4.088684 3.015638 5.833344 2.422624 1.446184 13 C 4.036794 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715612 3.808966 5.597713 2.963035 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267828 17 C 1.714705 6.345599 9.526643 4.978047 5.926458 18 C 2.543279 6.358552 8.776419 4.073326 5.346277 19 C 8.189044 11.583238 12.244468 7.978233 9.177938 20 C 3.982949 7.642463 9.473312 4.750201 6.058734 21 C 4.699425 8.734039 10.830299 6.072820 7.052402 22 C 6.073968 9.959512 11.626008 6.959841 7.963168 23 C 6.764814 10.225821 11.206181 6.764760 8.010569 24 C 6.297194 9.316572 9.900832 5.608247 7.150729 25 C 4.981851 7.997121 8.964129 4.470320 6.127146 26 C 5.267683 2.375002 3.626988 2.359587 3.018937 27 C 6.424918 3.624495 2.348469 2.650014 3.666271 28 C 7.595265 4.078340 1.344689 4.035675 4.684269 29 C 7.843590 3.617407 2.352822 4.949385 5.156975 30 C 6.931104 2.343744 3.610120 4.799674 4.716474 31 C 5.610745 1.354533 4.068748 3.687877 3.684012 32 H 8.004073 6.922244 6.827611 4.796023 3.125272 33 H 6.778770 3.415968 5.096033 4.317017 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246696 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256435 10.606465 6.041846 6.850008 37 H 4.423625 8.745539 11.361456 6.575275 7.302129 38 H 6.770361 10.821805 12.674743 7.980886 8.810967 39 H 7.122468 9.755558 9.738065 5.796397 7.478928 40 H 4.926278 7.377198 7.954349 3.623190 5.631118 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126432 43 H 7.373268 2.555470 4.509984 5.769250 5.445810 44 H 4.151663 2.316261 6.157924 3.361807 2.072339 45 H 3.496622 3.845489 6.772844 2.721915 2.044254 46 H 4.208795 4.651897 5.471657 2.629841 5.188887 47 H 3.463763 4.389286 6.573073 3.945368 5.962499 48 H 4.611298 3.468073 4.882078 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450130 6.443617 0.000000 9 N 9.191991 11.285807 7.632634 0.000000 10 C 1.321785 1.358185 5.746829 9.971523 0.000000 11 C 2.203600 1.322266 5.675266 11.354414 2.087131 12 C 2.434560 3.603242 3.376420 10.049536 3.473545 13 C 3.298532 4.421955 2.970837 10.012506 4.295785 14 C 4.611647 5.903359 2.477700 10.051605 5.733075 15 C 5.743407 6.944875 3.172307 10.365025 6.792022 16 C 4.715935 6.436309 1.304995 8.894182 5.989421 17 C 6.035500 8.042896 2.306719 7.760582 7.351300 18 C 5.249694 7.376252 1.378657 6.862565 6.556953 19 C 8.258425 10.409540 6.486787 1.163181 9.122574 20 C 5.640066 7.879842 2.462896 5.393197 6.865541 21 C 6.551567 8.803849 3.732639 4.832384 7.731838 22 C 7.276976 9.528775 4.877845 3.510261 8.350375 23 C 7.204021 9.418913 5.089920 2.592233 8.186525 24 C 6.382765 8.558270 4.252103 3.510964 7.368877 25 C 5.549550 7.751168 2.871183 4.833633 6.668382 26 C 4.025734 4.383103 4.427475 11.346581 4.661248 27 C 4.400376 4.501915 5.182645 11.510867 4.789628 28 C 5.486593 5.080458 6.532144 12.823985 5.637974 29 C 6.179170 5.532199 7.208577 13.916881 6.309561 30 C 5.919117 5.431473 6.690827 13.791370 6.212090 31 C 4.911340 4.876134 5.366191 12.572852 5.437259 32 H 2.101011 2.151116 6.367360 9.677923 1.081925 33 H 3.232455 2.149209 6.169135 12.297775 3.147015 34 H 3.259036 5.052416 1.909168 8.164058 4.405584 35 H 5.086672 6.132216 3.322114 10.948005 6.144752 36 H 6.905431 8.931121 3.350740 7.717312 8.204700 37 H 6.918004 9.122041 4.073491 5.635883 8.121035 38 H 8.106603 10.337664 5.835987 3.492965 9.147528 39 H 6.643707 8.709198 4.891973 3.494596 7.511399 40 H 5.140511 7.238556 2.525345 5.647573 6.237549 41 H 4.191258 4.574259 4.924600 10.701388 4.596520 42 H 7.127205 6.259257 8.281617 14.917957 7.135518 43 H 6.715936 6.098096 7.452817 14.705649 6.979589 44 H 3.262334 3.955778 4.086566 10.979601 4.118018 45 H 2.523957 4.187081 2.766763 9.224326 3.751693 46 H 5.647105 6.983158 2.990328 9.638424 6.682048 47 H 6.642246 7.932051 3.470387 10.546054 7.752098 48 H 6.087267 6.954636 4.179376 11.327150 6.993951 11 12 13 14 15 11 C 0.000000 12 C 2.524002 0.000000 13 C 3.392031 1.554173 0.000000 14 C 4.798784 2.543997 1.566132 0.000000 15 C 5.900473 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969516 2.522640 1.504326 2.481265 17 C 7.214215 4.789513 4.817900 3.915590 4.672663 18 C 6.679913 4.387724 4.270430 3.670836 4.346816 19 C 10.391933 8.972294 8.928728 8.920189 9.263471 20 C 7.398479 5.368946 5.283189 4.933638 5.478399 21 C 8.385233 6.411783 6.528670 6.146392 6.769189 22 C 9.267061 7.491974 7.595335 7.344704 7.885271 23 C 9.273081 7.683510 7.629576 7.543539 7.934338 24 C 8.390491 6.839752 6.598447 6.599148 6.872932 25 C 7.412223 5.641181 5.343162 5.237150 5.562518 26 C 3.318753 2.518393 1.525001 2.538000 2.998040 27 C 3.750031 3.587763 2.534549 3.622800 3.664445 28 C 4.414702 4.729557 3.809677 4.770187 4.655598 29 C 4.715143 5.089838 4.354474 5.125941 5.093828 30 C 4.373480 4.400057 3.851707 4.424454 4.634587 31 C 3.677637 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220390 6.637049 7.642808 33 H 1.081057 2.859019 3.599935 4.874424 5.924540 34 H 4.410045 2.664943 1.923682 2.471601 3.067168 35 H 4.907341 2.736547 2.168930 1.093389 2.154307 36 H 8.131556 5.747468 5.877196 4.951753 5.671780 37 H 8.624417 6.564675 6.820877 6.312931 7.046943 38 H 10.102320 8.352754 8.556904 8.275472 8.863717 39 H 8.643056 7.296972 6.939642 7.074881 7.214812 40 H 6.866502 5.155009 4.627432 4.613633 4.791170 41 H 4.043577 3.828276 2.726058 3.862698 3.817682 42 H 5.547871 6.138120 5.438361 6.176546 6.057202 43 H 5.015762 5.080938 4.701113 5.099687 5.347010 44 H 2.718227 1.091119 2.189606 2.811993 4.224000 45 H 3.299833 1.091289 2.177408 2.732540 4.178645 46 H 6.089405 4.226981 2.788241 2.170327 1.092454 47 H 6.849592 4.710798 3.515027 2.171380 1.092991 48 H 5.882599 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429052 2.800965 24 C 5.545390 4.944535 3.764649 2.452509 2.425280 25 C 4.161828 3.764071 2.486884 3.718496 1.402609 26 C 3.865302 6.247970 5.756490 10.291531 6.763581 27 C 4.872210 7.236515 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746310 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875334 8.224130 7.968028 12.731898 9.097777 31 C 4.534172 6.862467 6.616147 11.492462 7.770219 32 H 6.775222 7.952565 7.069777 8.922599 7.168516 33 H 5.731831 7.624297 7.225367 11.305268 8.091918 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829048 2.741555 2.729861 4.583109 2.163347 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408585 40 H 3.784230 4.035143 2.687722 4.592601 2.152538 41 H 4.888304 7.131445 6.270167 9.754733 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786902 8.671807 13.628010 9.876387 44 H 3.380706 5.140474 5.009545 9.886027 6.131311 45 H 2.556096 3.926740 3.539919 8.133365 4.485716 46 H 2.767021 4.796522 4.187921 8.574008 5.084247 47 H 2.690502 4.482199 4.395348 9.435557 5.581937 48 H 3.436352 5.706919 5.403329 10.241737 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036859 9.077968 9.032040 7.923389 6.713096 27 C 8.699038 9.606433 9.360526 8.138312 7.054116 28 C 10.082298 10.989701 10.719050 9.474685 8.415073 29 C 10.847261 11.854341 11.709782 10.519751 9.378716 30 C 10.332474 11.439676 11.458105 10.362625 9.132405 31 C 8.979020 10.110191 10.190365 9.147522 7.885502 32 H 7.943633 8.395266 8.128076 7.365125 6.854943 33 H 9.105223 10.071970 10.136111 9.237157 8.178852 34 H 5.104341 5.999789 5.847218 4.730701 3.536784 35 H 6.804390 8.074366 8.403291 7.546326 6.171303 36 H 2.932222 4.252800 5.275671 5.288828 4.291811 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248782 9.041551 8.664540 7.390560 6.407682 42 H 11.924356 12.920346 12.746738 11.536013 10.416954 43 H 11.065010 12.224409 12.325614 11.275713 10.012782 44 H 7.095785 8.254525 8.567897 7.791600 6.555214 45 H 5.426033 6.526867 6.826049 6.107603 4.917594 46 H 6.441029 7.428549 7.307738 6.150724 4.920188 47 H 6.779453 7.936122 8.091525 7.126709 5.814420 48 H 7.832111 8.935127 8.935179 7.822336 6.540120 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629880 5.619035 6.440036 7.202207 7.211403 33 H 3.172102 3.703080 4.116914 4.106686 3.623238 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033281 9.220301 37 H 8.340920 9.144492 10.515083 11.166591 10.527322 38 H 10.056268 10.630385 12.016005 12.851364 12.390589 39 H 8.145720 8.175655 9.457375 10.594649 10.579499 40 H 5.894213 6.118599 7.456585 8.468940 8.314562 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936606 4.994406 4.058954 45 H 3.462985 4.491011 5.717395 6.142306 5.437677 46 H 3.324188 3.653531 4.732295 5.436894 5.220207 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926551 4.232583 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474598 0.000000 33 H 3.117326 4.163051 0.000000 34 H 4.435089 5.036656 4.986996 0.000000 35 H 2.835091 7.123749 4.777164 3.475619 0.000000 36 H 7.860572 8.756951 8.545811 5.217595 5.207686 37 H 9.150190 8.398902 9.278516 5.632665 6.818052 38 H 11.044894 9.150093 10.910359 7.023259 8.942719 39 H 9.442001 7.419382 9.515409 5.019772 8.084184 40 H 7.127359 6.491157 7.595198 2.753115 5.630438 41 H 3.369629 5.282276 4.264303 3.172367 4.523660 42 H 3.390745 7.983833 4.873786 6.933488 6.066398 43 H 2.136478 7.999708 4.121409 6.557029 4.578821 44 H 2.812322 5.156042 2.675528 3.644545 2.557504 45 H 4.109068 4.601952 3.786086 2.558156 3.022580 46 H 4.247109 7.425421 6.268209 2.646998 3.063004 47 H 4.426437 8.600798 6.839908 3.875613 2.512435 48 H 3.062676 7.887856 5.748545 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312348 0.000000 38 H 4.712335 2.456641 0.000000 39 H 6.302769 4.960081 4.306718 0.000000 40 H 4.763963 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804966 10.087228 7.326284 5.427403 42 H 11.096039 12.249652 13.922744 11.569324 9.486846 43 H 9.734047 11.176874 13.144219 11.544623 9.236370 44 H 6.031437 7.107649 9.061849 8.306702 6.113754 45 H 4.832170 5.528361 7.345163 6.678929 4.606666 46 H 5.807451 6.876704 8.453539 6.377378 4.041527 47 H 5.372307 6.965123 8.864941 7.545339 5.158002 48 H 6.703056 8.112084 9.924218 8.087374 5.702729 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994786 4.537606 0.000000 45 H 4.566656 7.201653 6.089245 1.771889 0.000000 46 H 3.494570 6.391088 6.054793 4.766829 4.410026 47 H 4.896182 6.870495 5.981924 4.905971 4.824393 48 H 3.557189 5.128730 4.539438 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845307389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000023 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3284. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3555 3343. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3150 1519. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000024 0.000000653 0.000000206 2 9 0.000000380 0.000001026 0.000000653 3 9 -0.000000330 0.000000407 -0.000000087 4 8 -0.000000133 -0.000000076 0.000000091 5 7 0.000000707 -0.000000084 0.000000550 6 7 0.000000565 -0.000000521 0.000000046 7 7 0.000001080 -0.000000353 0.000000512 8 7 -0.000000188 0.000000047 -0.000000054 9 7 -0.000000408 -0.000002003 -0.000001076 10 6 0.000000864 -0.000000718 0.000000367 11 6 0.000000741 -0.000000291 0.000000388 12 6 0.000000434 0.000000244 0.000000418 13 6 -0.000000015 0.000000252 0.000000105 14 6 -0.000000133 0.000000672 0.000000134 15 6 -0.000000582 0.000000777 -0.000000108 16 6 -0.000000140 0.000000436 0.000000119 17 6 -0.000000022 0.000000157 0.000000110 18 6 -0.000000101 -0.000000094 -0.000000223 19 6 -0.000000332 -0.000001703 -0.000000888 20 6 -0.000000214 -0.000000504 -0.000000367 21 6 -0.000000087 -0.000000684 -0.000000281 22 6 -0.000000254 -0.000001015 -0.000000468 23 6 -0.000000278 -0.000001289 -0.000000771 24 6 -0.000000396 -0.000001103 -0.000000796 25 6 -0.000000409 -0.000000680 -0.000000577 26 6 -0.000000045 0.000000559 0.000000139 27 6 -0.000000212 0.000000403 0.000000071 28 6 -0.000000177 0.000000565 0.000000117 29 6 -0.000000073 0.000000924 0.000000306 30 6 0.000000074 0.000001100 0.000000548 31 6 0.000000169 0.000000844 0.000000525 32 1 0.000000933 -0.000001028 0.000000214 33 1 0.000000852 0.000000225 0.000000632 34 1 -0.000000159 -0.000000060 -0.000000235 35 1 -0.000000002 0.000000866 0.000000336 36 1 -0.000000041 0.000000191 0.000000068 37 1 0.000000078 -0.000000545 -0.000000162 38 1 -0.000000044 -0.000001208 -0.000000502 39 1 -0.000000573 -0.000001257 -0.000000918 40 1 -0.000000467 -0.000000580 -0.000000533 41 1 -0.000000294 0.000000122 -0.000000166 42 1 -0.000000088 0.000001086 0.000000355 43 1 0.000000224 0.000001369 0.000000689 44 1 0.000000597 0.000000429 0.000000585 45 1 0.000000478 0.000000000 0.000000281 46 1 -0.000000712 0.000000519 -0.000000262 47 1 -0.000000695 0.000000980 -0.000000076 48 1 -0.000000598 0.000000940 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002003 RMS 0.000000585 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 0.000000043 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 1.36D-11 DEPred=-1.26D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.30151316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726749D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -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 0.000124 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.281417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979011 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347510 -0.042773 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123734 10.940274 5.942255 7 7 0 2.684230 12.647491 4.567207 8 7 0 -0.489078 7.380168 6.492152 9 7 0 3.766020 4.200583 11.973165 10 6 0 3.039604 11.825012 5.587945 11 6 0 1.462988 12.228897 4.281317 12 6 0 -0.109883 10.438927 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118756 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981159 4.682670 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363678 10.063707 22 6 0 0.820124 5.787961 10.913042 23 6 0 2.016451 5.274528 10.390344 24 6 0 2.266084 5.346437 9.012746 25 6 0 1.325731 5.921556 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187489 9.285899 1.973621 28 6 0 1.301708 9.710966 0.658682 29 6 0 0.337322 10.494430 0.043740 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893299 10.436210 2.099747 32 1 0 3.996161 11.881738 6.090284 33 1 0 0.807173 12.628759 3.520592 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069900 8.960447 37 1 0 -1.020538 6.777226 10.485571 38 1 0 0.630990 5.740823 11.980029 39 1 0 3.191151 4.949463 8.608509 40 1 0 1.514319 5.970437 7.105667 41 1 0 1.960582 8.673584 2.420552 42 1 0 0.460201 10.807769 -0.986858 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941384 11.088191 4.835021 45 1 0 -0.252768 10.114985 6.145849 46 1 0 -0.488806 6.497083 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370871 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446426 3.885975 5.610349 2.851490 0.000000 6 N 5.936381 5.187849 6.199054 3.087219 1.350480 7 N 7.632558 5.329544 5.677010 4.513083 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177773 10 C 7.217033 5.847252 6.185885 4.073113 2.083091 11 C 6.596619 4.021805 5.278182 3.824264 1.345771 12 C 4.088692 3.015634 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345603 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978234 9.177930 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734052 10.830310 6.072832 7.052423 22 C 6.073968 9.959523 11.626018 6.959851 7.963184 23 C 6.764815 10.225824 11.206183 6.764761 8.010563 24 C 6.297196 9.316565 9.900824 5.608237 7.150699 25 C 4.981853 7.997112 8.964120 4.470308 6.127114 26 C 5.267684 2.375001 3.626988 2.359588 3.018943 27 C 6.424918 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035677 4.684277 29 C 7.843591 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687877 3.684021 32 H 8.004059 6.922260 6.827659 4.796023 3.125272 33 H 6.778794 3.415986 5.095981 4.316983 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361475 6.575295 7.302170 38 H 6.770360 10.821822 12.674760 7.980901 8.810996 39 H 7.122470 9.755544 9.738048 5.796379 7.478881 40 H 4.926281 7.377180 7.954330 3.623162 5.631062 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993739 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445821 44 H 4.151683 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450116 6.443601 0.000000 9 N 9.191976 11.285776 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971492 0.000000 11 C 2.203600 1.322266 5.675256 11.354396 2.087132 12 C 2.434559 3.603242 3.376423 10.049544 3.473545 13 C 3.298539 4.421950 2.970838 10.012510 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172309 10.365028 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989410 17 C 6.035486 8.042896 2.306719 7.760583 7.351288 18 C 5.249679 7.376242 1.378657 6.862565 6.556935 19 C 8.258409 10.409511 6.486788 1.163181 9.122544 20 C 5.640050 7.879826 2.462897 5.393198 6.865519 21 C 6.551574 8.803862 3.732643 4.832384 7.731842 22 C 7.276981 9.528780 4.877848 3.510261 8.350374 23 C 7.204005 9.418887 5.089921 2.592233 8.186497 24 C 6.382725 8.558215 4.252101 3.510965 7.368821 25 C 5.549508 7.751114 2.871180 4.833634 6.668327 26 C 4.025754 4.383106 4.427476 11.346584 4.661266 27 C 4.400405 4.501913 5.182645 11.510870 4.789651 28 C 5.486626 5.080464 6.532144 12.823988 5.638005 29 C 6.179201 5.532215 7.208577 13.916884 6.309594 30 C 5.919140 5.431493 6.690827 13.791373 6.212119 31 C 4.911358 4.876150 5.366192 12.572855 5.437281 32 H 2.101011 2.151116 6.367338 9.677882 1.081925 33 H 3.232455 2.149209 6.169128 12.297761 3.147015 34 H 3.259032 5.052393 1.909166 8.164060 4.405570 35 H 5.086670 6.132221 3.322114 10.948007 6.144753 36 H 6.905417 8.931124 3.350740 7.717315 8.204688 37 H 6.918029 9.122080 4.073497 5.635882 8.121061 38 H 8.106620 10.337687 5.835991 3.492965 9.147542 39 H 6.643651 8.709117 4.891970 3.494597 7.511321 40 H 5.140446 7.238474 2.525339 5.647573 6.237469 41 H 4.191289 4.574247 4.924601 10.701391 4.596539 42 H 7.127238 6.259275 8.281617 14.917961 7.135555 43 H 6.715957 6.098122 7.452817 14.705652 6.979617 44 H 3.262330 3.955783 4.086576 10.979613 4.118018 45 H 2.523948 4.187081 2.766766 9.224339 3.751688 46 H 5.647111 6.983146 2.990330 9.638427 6.682048 47 H 6.642247 7.932046 3.470389 10.546056 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454137 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679911 4.387732 4.270433 3.670837 4.346815 19 C 10.391916 8.972302 8.928732 8.920191 9.263473 20 C 7.398473 5.368955 5.283192 4.933639 5.478399 21 C 8.385255 6.411810 6.528685 6.146397 6.769185 22 C 9.267076 7.491998 7.595347 7.344708 7.885268 23 C 9.273068 7.683518 7.629579 7.543540 7.934340 24 C 8.390449 6.839743 6.598440 6.599147 6.872938 25 C 7.412182 5.641169 5.343153 5.237148 5.562525 26 C 3.318745 2.518393 1.525001 2.537999 2.998039 27 C 3.750013 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410022 2.664942 1.923682 2.471600 3.067171 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624464 6.564718 6.820900 6.312939 7.046936 38 H 10.102351 8.352787 8.556922 8.275477 8.863712 39 H 8.642991 7.296950 6.939627 7.074877 7.214822 40 H 6.866433 5.154978 4.627409 4.613628 4.791183 41 H 4.043550 3.828279 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015775 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732535 4.178642 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127007 8.529815 7.904014 11.855475 8.746311 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616149 11.492465 7.770222 32 H 6.775208 7.952544 7.069753 8.922558 7.168486 33 H 5.731834 7.624317 7.225373 11.305256 8.091918 34 H 2.424962 4.174891 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069326 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675949 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270168 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380717 5.140496 5.009562 9.886040 6.131327 45 H 2.556095 3.926749 3.539929 8.133378 4.485729 46 H 2.767021 4.796517 4.187920 8.574011 5.084247 47 H 2.690501 4.482191 4.395345 9.435559 5.581935 48 H 3.436352 5.706915 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360529 8.138304 7.054107 28 C 10.082310 10.989712 10.719052 9.474677 8.415064 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439687 11.458108 10.362618 9.132397 31 C 8.979033 10.110203 10.190368 9.147515 7.885493 32 H 7.943628 8.395255 8.128037 7.365059 6.854880 33 H 9.105251 10.071991 10.136102 9.237119 8.178816 34 H 5.104352 5.999798 5.847220 4.730693 3.536773 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664542 7.390552 6.407673 42 H 11.924368 12.920358 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325617 11.275706 10.012775 44 H 7.095819 8.254556 8.567910 7.791596 6.555209 45 H 5.426065 6.526896 6.826062 6.107599 4.917586 46 H 6.441024 7.428545 7.307740 6.150732 4.920196 47 H 6.779442 7.936113 8.091526 7.126719 5.814431 48 H 7.832108 8.935126 8.935181 7.822341 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629903 5.619068 6.440079 7.202250 7.211438 33 H 3.172076 3.703035 4.116868 4.106655 3.623226 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340942 9.144512 10.515103 11.166611 10.527344 38 H 10.056285 10.630402 12.016022 12.851381 12.390607 39 H 8.145704 8.175639 9.457359 10.594633 10.579484 40 H 5.894192 6.118578 7.456565 8.468922 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437673 46 H 3.324186 3.653529 4.732291 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666445 3.192164 3.926549 4.232580 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474623 0.000000 33 H 3.117319 4.163052 0.000000 34 H 4.435089 5.036645 4.986970 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860575 8.756929 8.545836 5.217595 5.207685 37 H 9.150213 8.398919 9.278571 5.632682 6.818060 38 H 11.044912 9.150098 10.910397 7.023272 8.942724 39 H 9.441986 7.419294 9.515347 5.019757 8.084180 40 H 7.127340 6.491072 7.595134 2.753088 5.630433 41 H 3.369629 5.282307 4.264253 3.172370 4.523660 42 H 3.390745 7.983881 4.873757 6.933489 6.066398 43 H 2.136478 7.999743 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644547 2.557509 45 H 4.109064 4.601945 3.786094 2.558159 3.022570 46 H 4.247107 7.425424 6.268185 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887868 5.748527 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087245 7.326267 5.427380 42 H 11.096039 12.249673 13.922761 11.569309 9.486828 43 H 9.734050 11.176896 13.144236 11.544609 9.236353 44 H 6.031459 7.107700 9.061890 8.306686 6.113732 45 H 4.832179 5.528408 7.345201 6.678914 4.606639 46 H 5.807445 6.876695 8.453532 6.377390 4.041543 47 H 5.372297 6.965104 8.864928 7.545355 5.158024 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994778 4.537597 0.000000 45 H 4.566661 7.201651 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845392359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000023 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3014 2546. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2459 1406. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000024 0.000000597 0.000000312 2 9 0.000000223 0.000001084 0.000000627 3 9 -0.000000407 0.000000434 -0.000000042 4 8 -0.000000095 0.000000026 -0.000000296 5 7 0.000000509 -0.000000170 0.000000155 6 7 0.000000853 -0.000000618 0.000000517 7 7 0.000000763 -0.000000627 0.000000460 8 7 -0.000000123 -0.000000013 -0.000000133 9 7 -0.000000493 -0.000001956 -0.000001159 10 6 0.000000857 -0.000000613 0.000000111 11 6 0.000001039 0.000000222 0.000000625 12 6 0.000000429 0.000000057 0.000000319 13 6 0.000000095 0.000000366 0.000000228 14 6 -0.000000169 0.000000556 0.000000143 15 6 -0.000000554 0.000000782 -0.000000017 16 6 -0.000000183 0.000000397 0.000000012 17 6 -0.000000049 0.000000239 -0.000000036 18 6 -0.000000222 -0.000000096 0.000000026 19 6 -0.000000161 -0.000001800 -0.000000740 20 6 -0.000000191 -0.000000487 -0.000000312 21 6 -0.000000077 -0.000000648 -0.000000426 22 6 -0.000000180 -0.000001023 -0.000000525 23 6 -0.000000437 -0.000001214 -0.000000763 24 6 -0.000000473 -0.000001087 -0.000000877 25 6 -0.000000413 -0.000000730 -0.000000528 26 6 0.000000046 0.000000512 0.000000327 27 6 -0.000000075 0.000000344 -0.000000026 28 6 -0.000000228 0.000000606 0.000000063 29 6 -0.000000042 0.000000922 0.000000394 30 6 0.000000177 0.000001065 0.000000463 31 6 0.000000076 0.000000970 0.000000348 32 1 0.000000890 -0.000001073 0.000000176 33 1 0.000000837 0.000000185 0.000000694 34 1 -0.000000155 -0.000000186 -0.000000056 35 1 -0.000000045 0.000000895 0.000000347 36 1 0.000000038 0.000000181 0.000000048 37 1 0.000000095 -0.000000492 -0.000000155 38 1 -0.000000008 -0.000001186 -0.000000480 39 1 -0.000000567 -0.000001303 -0.000000895 40 1 -0.000000489 -0.000000596 -0.000000579 41 1 -0.000000259 0.000000086 -0.000000110 42 1 -0.000000086 0.000001058 0.000000414 43 1 0.000000225 0.000001349 0.000000723 44 1 0.000000576 0.000000448 0.000000553 45 1 0.000000477 0.000000056 0.000000413 46 1 -0.000000696 0.000000525 -0.000000260 47 1 -0.000000708 0.000000975 -0.000000070 48 1 -0.000000595 0.000000982 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001956 RMS 0.000000589 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 0.000000056 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= -2.73D-12 DEPred=-1.28D-11 R= 2.13D-01 Trust test= 2.13D-01 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-4.82120601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 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D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.824888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979012 6.698543 2 9 0 -1.994851 10.816554 2.790161 3 9 0 2.389863 9.347523 -0.042762 4 8 0 1.083864 8.428603 4.478996 5 7 0 1.111214 11.213436 5.091373 6 7 0 2.123749 10.940271 5.942226 7 7 0 2.684193 12.647526 4.567204 8 7 0 -0.489079 7.380157 6.492149 9 7 0 3.766013 4.200572 11.973166 10 6 0 3.039600 11.825028 5.587914 11 6 0 1.462949 12.228925 4.281333 12 6 0 -0.109882 10.438917 5.113597 13 6 0 -0.053384 9.196316 4.181822 14 6 0 -1.352370 8.343987 4.379152 15 6 0 -1.368970 7.118749 3.455541 16 6 0 -1.474969 7.895316 5.809768 17 6 0 -2.183588 7.277628 8.053904 18 6 0 -0.863878 7.030630 7.772013 19 6 0 2.981153 4.682661 11.262832 20 6 0 0.123823 6.434239 8.682000 21 6 0 -0.110420 6.363716 10.063711 22 6 0 0.820140 5.787998 10.913047 23 6 0 2.016446 5.274521 10.390344 24 6 0 2.266060 5.346390 9.012740 25 6 0 1.325710 5.921510 8.172204 26 6 0 0.070948 9.646302 2.730036 27 6 0 1.187499 9.285903 1.973628 28 6 0 1.301720 9.710974 0.658691 29 6 0 0.337335 10.494438 0.043748 30 6 0 -0.781223 10.861125 0.785602 31 6 0 -0.893292 10.436209 2.099750 32 1 0 3.996167 11.881753 6.090233 33 1 0 0.807112 12.628797 3.520632 34 1 0 0.900371 7.982356 5.329518 35 1 0 -2.211012 8.978543 4.143415 36 1 0 -2.733784 7.069907 8.960448 37 1 0 -1.020504 6.777300 10.485578 38 1 0 0.631021 5.740892 11.980038 39 1 0 3.191111 4.949382 8.608500 40 1 0 1.514282 5.970361 7.105657 41 1 0 1.960592 8.673588 2.420559 42 1 0 0.460216 10.807779 -0.986850 43 1 0 -1.568145 11.472149 0.357356 44 1 0 -0.941391 11.088175 4.835035 45 1 0 -0.252757 10.114972 6.145856 46 1 0 -0.488796 6.497077 3.635188 47 1 0 -2.263929 6.518195 3.637239 48 1 0 -1.370858 7.426650 2.407117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926369 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446420 3.885966 5.610341 2.851500 0.000000 6 N 5.936393 5.187840 6.199012 3.087212 1.350480 7 N 7.632550 5.329521 5.677010 4.513109 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383736 9 N 9.349359 12.699856 13.144102 9.012921 10.177784 10 C 7.217040 5.847234 6.185848 4.073120 2.083091 11 C 6.596603 4.021786 5.278205 3.824294 1.345771 12 C 4.088682 3.015638 5.833344 2.422625 1.446184 13 C 4.036794 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715614 3.808966 5.597713 2.963034 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267828 17 C 1.714705 6.345598 9.526643 4.978047 5.926457 18 C 2.543279 6.358551 8.776420 4.073326 5.346278 19 C 8.189045 11.583238 12.244469 7.978234 9.177941 20 C 3.982949 7.642463 9.473312 4.750201 6.058736 21 C 4.699425 8.734036 10.830297 6.072818 7.052399 22 C 6.073969 9.959510 11.626006 6.959839 7.963165 23 C 6.764814 10.225821 11.206181 6.764760 8.010572 24 C 6.297194 9.316574 9.900835 5.608249 7.150736 25 C 4.981850 7.997122 8.964132 4.470323 6.127154 26 C 5.267682 2.375002 3.626988 2.359587 3.018936 27 C 6.424918 3.624496 2.348469 2.650014 3.666270 28 C 7.595265 4.078340 1.344689 4.035675 4.684267 29 C 7.843590 3.617407 2.352822 4.949385 5.156973 30 C 6.931104 2.343744 3.610120 4.799674 4.716472 31 C 5.610744 1.354533 4.068748 3.687877 3.684011 32 H 8.004074 6.922241 6.827603 4.796024 3.125272 33 H 6.778765 3.415964 5.096041 4.317023 2.136106 34 H 4.101051 4.781561 5.739657 0.977851 3.246698 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256434 10.606465 6.041846 6.850007 37 H 4.423625 8.745534 11.361452 6.575271 7.302121 38 H 6.770362 10.821802 12.674741 7.980883 8.810961 39 H 7.122467 9.755562 9.738069 5.796402 7.478939 40 H 4.926277 7.377202 7.954355 3.623197 5.631131 41 H 6.561191 4.513805 2.589675 2.250740 3.782264 42 H 8.877061 4.504802 2.597534 5.993737 6.126430 43 H 7.373267 2.555470 4.509984 5.769250 5.445807 44 H 4.151659 2.316262 6.157925 3.361807 2.072339 45 H 3.496621 3.845491 6.772844 2.721914 2.044255 46 H 4.208797 4.651898 5.471658 2.629840 5.188887 47 H 3.463765 4.389287 6.573073 3.945368 5.962499 48 H 4.611300 3.468074 4.882078 3.364855 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450134 6.443620 0.000000 9 N 9.191997 11.285815 7.632634 0.000000 10 C 1.321785 1.358185 5.746833 9.971531 0.000000 11 C 2.203600 1.322266 5.675268 11.354420 2.087131 12 C 2.434561 3.603242 3.376419 10.049537 3.473545 13 C 3.298531 4.421956 2.970837 10.012506 4.295785 14 C 4.611647 5.903359 2.477700 10.051605 5.733075 15 C 5.743406 6.944876 3.172307 10.365024 6.792023 16 C 4.715937 6.436311 1.304995 8.894183 5.989423 17 C 6.035502 8.042896 2.306719 7.760582 7.351302 18 C 5.249698 7.376254 1.378657 6.862565 6.556956 19 C 8.258430 10.409548 6.486787 1.163181 9.122582 20 C 5.640070 7.879846 2.462896 5.393198 6.865547 21 C 6.551565 8.803847 3.732639 4.832384 7.731838 22 C 7.276976 9.528775 4.877844 3.510262 8.350376 23 C 7.204026 9.418920 5.089920 2.592233 8.186533 24 C 6.382775 8.558283 4.252103 3.510965 7.368891 25 C 5.549561 7.751180 2.871183 4.833634 6.668395 26 C 4.025731 4.383102 4.427475 11.346582 4.661246 27 C 4.400371 4.501915 5.182645 11.510868 4.789624 28 C 5.486588 5.080457 6.532144 12.823986 5.637969 29 C 6.179165 5.532196 7.208577 13.916882 6.309555 30 C 5.919113 5.431469 6.690827 13.791371 6.212085 31 C 4.911337 4.876131 5.366191 12.572852 5.437256 32 H 2.101011 2.151116 6.367365 9.677934 1.081925 33 H 3.232455 2.149209 6.169136 12.297780 3.147015 34 H 3.259037 5.052421 1.909168 8.164058 4.405587 35 H 5.086673 6.132215 3.322114 10.948005 6.144752 36 H 6.905433 8.931120 3.350740 7.717312 8.204701 37 H 6.917998 9.122032 4.073490 5.635884 8.121029 38 H 8.106600 10.337660 5.835987 3.492965 9.147525 39 H 6.643721 8.709217 4.891974 3.494596 7.511418 40 H 5.140527 7.238574 2.525346 5.647574 6.237568 41 H 4.191254 4.574261 4.924601 10.701388 4.596517 42 H 7.127200 6.259253 8.281617 14.917958 7.135512 43 H 6.715933 6.098091 7.452817 14.705649 6.979583 44 H 3.262335 3.955777 4.086564 10.979600 4.118018 45 H 2.523958 4.187081 2.766763 9.224325 3.751694 46 H 5.647104 6.983161 2.990327 9.638423 6.682049 47 H 6.642246 7.932052 3.470387 10.546053 7.752099 48 H 6.087265 6.954636 4.179376 11.327149 6.993950 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392032 1.554173 0.000000 14 C 4.798784 2.543996 1.566132 0.000000 15 C 5.900475 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969516 2.522640 1.504326 2.481265 17 C 7.214213 4.789510 4.817899 3.915590 4.672664 18 C 6.679913 4.387722 4.270430 3.670836 4.346816 19 C 10.391938 8.972294 8.928729 8.920189 9.263470 20 C 7.398481 5.368945 5.283188 4.933638 5.478399 21 C 8.385229 6.411778 6.528667 6.146391 6.769190 22 C 9.267059 7.491970 7.595332 7.344703 7.885271 23 C 9.273086 7.683509 7.629575 7.543538 7.934337 24 C 8.390501 6.839755 6.598449 6.599149 6.872930 25 C 7.412233 5.641185 5.343164 5.237151 5.562516 26 C 3.318754 2.518393 1.525001 2.538000 2.998041 27 C 3.750034 3.587763 2.534549 3.622801 3.664445 28 C 4.414704 4.729557 3.809677 4.770187 4.655598 29 C 4.715143 5.089838 4.354474 5.125941 5.093829 30 C 4.373479 4.400057 3.851707 4.424455 4.634588 31 C 3.677636 3.114002 2.564723 3.127909 3.615243 32 H 3.132067 4.460407 5.220389 6.637050 7.642808 33 H 1.081057 2.859019 3.599937 4.874425 5.924542 34 H 4.410049 2.664943 1.923682 2.471601 3.067167 35 H 4.907340 2.736547 2.168930 1.093389 2.154307 36 H 8.131553 5.747465 5.877196 4.951753 5.671781 37 H 8.624408 6.564667 6.820872 6.312929 7.046945 38 H 10.102314 8.352748 8.556900 8.275471 8.863718 39 H 8.643071 7.296978 6.939645 7.074881 7.214810 40 H 6.866517 5.155017 4.627437 4.613634 4.791167 41 H 4.043581 3.828276 2.726058 3.862698 3.817682 42 H 5.547871 6.138120 5.438361 6.176546 6.057203 43 H 5.015759 5.080938 4.701113 5.099687 5.347011 44 H 2.718225 1.091119 2.189605 2.811992 4.223999 45 H 3.299832 1.091289 2.177408 2.732540 4.178645 46 H 6.089408 4.226981 2.788241 2.170327 1.092454 47 H 6.849592 4.710798 3.515027 2.171380 1.092991 48 H 5.882601 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722692 3.028628 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944534 3.764649 2.452510 2.425280 25 C 4.161828 3.764070 2.486884 3.718497 1.402609 26 C 3.865302 6.247969 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551006 10.521233 7.366522 28 C 6.127007 8.529814 7.904013 11.855473 8.746310 29 C 6.579276 8.992526 8.553769 12.908694 9.547262 30 C 5.875334 8.224129 7.968028 12.731898 9.097777 31 C 4.534172 6.862466 6.616147 11.492463 7.770219 32 H 6.775225 7.952568 7.069782 8.922609 7.168523 33 H 5.731830 7.624293 7.225366 11.305272 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829047 2.741556 2.729861 4.583109 2.163346 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187385 5.883511 4.634031 2.675948 3.408586 40 H 3.784230 4.035141 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270168 9.754734 6.898844 42 H 7.643389 10.059170 9.630045 13.925764 10.617329 43 H 6.521597 8.786902 8.671807 13.628011 9.876387 44 H 3.380704 5.140470 5.009542 9.886027 6.131308 45 H 2.556096 3.926738 3.539918 8.133364 4.485715 46 H 2.767021 4.796523 4.187921 8.574007 5.084246 47 H 2.690502 4.482201 4.395349 9.435557 5.581937 48 H 3.436352 5.706920 5.403329 10.241736 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790547 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036856 9.077966 9.032040 7.923391 6.713099 27 C 8.699036 9.606431 9.360526 8.138314 7.054119 28 C 10.082296 10.989700 10.719050 9.474687 8.415076 29 C 10.847258 11.854339 11.709783 10.519753 9.378718 30 C 10.332472 11.439674 11.458105 10.362627 9.132407 31 C 8.979018 10.110189 10.190365 9.147524 7.885504 32 H 7.943634 8.395269 8.128085 7.365140 6.854957 33 H 9.105218 10.071966 10.136114 9.237166 8.178860 34 H 5.104339 5.999787 5.847218 4.730703 3.536787 35 H 6.804389 8.074366 8.403291 7.546326 6.171304 36 H 2.932223 4.252800 5.275671 5.288827 4.291810 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248780 9.041550 8.664540 7.390563 6.407685 42 H 11.924354 12.920344 12.746738 11.536015 10.416956 43 H 11.065008 12.224407 12.325614 11.275715 10.012784 44 H 7.095779 8.254520 8.567895 7.791602 6.555216 45 H 5.426027 6.526862 6.826048 6.107605 4.917597 46 H 6.441029 7.428549 7.307737 6.150722 4.920185 47 H 6.779455 7.936123 8.091524 7.126706 5.814417 48 H 7.832111 8.935127 8.935178 7.822334 6.540119 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629876 5.619030 6.440029 7.202200 7.211397 33 H 3.172106 3.703087 4.116921 4.106690 3.623239 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302217 8.312807 9.601027 10.033281 9.220301 37 H 8.340915 9.144488 10.515079 11.166586 10.527318 38 H 10.056264 10.630382 12.016002 12.851361 12.390586 39 H 8.145724 8.175659 9.457380 10.594653 10.579503 40 H 5.894218 6.118605 7.456590 8.468945 8.314566 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744969 3.995999 4.936607 4.994407 4.058955 45 H 3.462985 4.491011 5.717394 6.142306 5.437678 46 H 3.324189 3.653532 4.732296 5.436895 5.220208 47 H 4.007459 4.726538 5.637326 5.957371 5.402897 48 H 2.666446 3.192166 3.926552 4.232583 3.843514 31 32 33 34 35 31 C 0.000000 32 H 6.474594 0.000000 33 H 3.117326 4.163051 0.000000 34 H 4.435090 5.036659 4.987001 0.000000 35 H 2.835090 7.123749 4.777162 3.475619 0.000000 36 H 7.860571 8.756954 8.545806 5.217595 5.207686 37 H 9.150186 8.398898 9.278505 5.632661 6.818050 38 H 11.044891 9.150093 10.910353 7.023256 8.942718 39 H 9.442004 7.419404 9.515422 5.019776 8.084185 40 H 7.127363 6.491178 7.595212 2.753122 5.630439 41 H 3.369630 5.282272 4.264311 3.172367 4.523660 42 H 3.390745 7.983825 4.873790 6.933488 6.066397 43 H 2.136478 7.999702 4.121407 6.557029 4.578820 44 H 2.812323 5.156042 2.675526 3.644545 2.557503 45 H 4.109069 4.601953 3.786085 2.558155 3.022582 46 H 4.247110 7.425421 6.268213 2.646997 3.063004 47 H 4.426438 8.600799 6.839909 3.875612 2.512435 48 H 3.062676 7.887854 5.748548 3.742688 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312351 0.000000 38 H 4.712337 2.456642 0.000000 39 H 6.302767 4.960081 4.306718 0.000000 40 H 4.763961 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804963 10.087225 7.326289 5.427409 42 H 11.096038 12.249648 13.922741 11.569328 9.486850 43 H 9.734046 11.176869 13.144215 11.544627 9.236374 44 H 6.031432 7.107639 9.061842 8.306707 6.113760 45 H 4.832168 5.528352 7.345156 6.678934 4.606673 46 H 5.807452 6.876705 8.453539 6.377375 4.041522 47 H 5.372309 6.965126 8.864944 7.545335 5.157996 48 H 6.703057 8.112085 9.924219 8.087371 5.702726 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481231 5.994787 4.537607 0.000000 45 H 4.566655 7.201653 6.089246 1.771889 0.000000 46 H 3.494571 6.391089 6.054794 4.766828 4.410026 47 H 4.896183 6.870495 5.981924 4.905970 4.824394 48 H 3.557189 5.128731 4.539439 4.414294 4.738712 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844519200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000027 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2227. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3527 3351. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2211 1155. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000018 0.000000662 0.000000187 2 9 0.000000401 0.000001019 0.000000645 3 9 -0.000000314 0.000000401 -0.000000099 4 8 -0.000000147 -0.000000074 0.000000123 5 7 0.000000747 -0.000000070 0.000000601 6 7 0.000000512 -0.000000491 -0.000000042 7 7 0.000001135 -0.000000296 0.000000502 8 7 -0.000000211 0.000000066 -0.000000065 9 7 -0.000000385 -0.000002015 -0.000001056 10 6 0.000000869 -0.000000769 0.000000435 11 6 0.000000647 -0.000000387 0.000000368 12 6 0.000000460 0.000000292 0.000000430 13 6 -0.000000030 0.000000256 0.000000087 14 6 -0.000000141 0.000000683 0.000000134 15 6 -0.000000587 0.000000774 -0.000000116 16 6 -0.000000120 0.000000425 0.000000145 17 6 -0.000000030 0.000000155 0.000000126 18 6 -0.000000062 -0.000000089 -0.000000285 19 6 -0.000000471 -0.000001620 -0.000001011 20 6 -0.000000202 -0.000000510 -0.000000369 21 6 -0.000000062 -0.000000703 -0.000000263 22 6 -0.000000175 -0.000001055 -0.000000475 23 6 -0.000000259 -0.000001296 -0.000000773 24 6 -0.000000391 -0.000001115 -0.000000695 25 6 -0.000000399 -0.000000683 -0.000000556 26 6 -0.000000044 0.000000562 0.000000106 27 6 -0.000000260 0.000000416 0.000000113 28 6 -0.000000160 0.000000552 0.000000132 29 6 -0.000000077 0.000000928 0.000000288 30 6 0.000000045 0.000001108 0.000000574 31 6 0.000000202 0.000000810 0.000000561 32 1 0.000000954 -0.000001020 0.000000225 33 1 0.000000852 0.000000235 0.000000621 34 1 -0.000000148 -0.000000054 -0.000000256 35 1 0.000000007 0.000000855 0.000000342 36 1 -0.000000063 0.000000190 0.000000087 37 1 0.000000065 -0.000000548 -0.000000155 38 1 -0.000000045 -0.000001210 -0.000000520 39 1 -0.000000589 -0.000001245 -0.000000914 40 1 -0.000000462 -0.000000579 -0.000000531 41 1 -0.000000299 0.000000126 -0.000000173 42 1 -0.000000087 0.000001091 0.000000340 43 1 0.000000222 0.000001373 0.000000682 44 1 0.000000607 0.000000418 0.000000599 45 1 0.000000483 0.000000003 0.000000250 46 1 -0.000000716 0.000000519 -0.000000263 47 1 -0.000000692 0.000000979 -0.000000079 48 1 -0.000000598 0.000000934 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000054 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -3.32D-11 DEPred=-1.82D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-5.01635254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726750D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 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-3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11409 -0.00000 0.00000 0.00000 0.00000 -3.11409 D13 0.03885 -0.00000 0.00000 0.00000 0.00000 0.03886 D14 -1.55657 -0.00000 0.00000 -0.00002 -0.00002 -1.55659 D15 2.58040 -0.00000 0.00000 -0.00003 -0.00003 2.58037 D16 0.54180 -0.00000 0.00000 -0.00003 -0.00003 0.54177 D17 1.55219 -0.00000 0.00000 -0.00003 -0.00003 1.55216 D18 -0.59403 -0.00000 0.00000 -0.00003 -0.00003 -0.59406 D19 -2.63263 -0.00000 0.00000 -0.00003 -0.00003 -2.63266 D20 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 -0.00000 0.00000 -0.00000 -0.00000 3.13177 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D27 -3.12398 0.00000 0.00000 0.00001 0.00001 -3.12397 D28 0.01389 -0.00000 0.00000 -0.00000 -0.00000 0.01389 D29 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-0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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 0.000030 0.000004 NO Predicted change in Energy=-1.986922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979012 6.698545 2 9 0 -1.994854 10.816559 2.790160 3 9 0 2.389847 9.347510 -0.042773 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123734 10.940275 5.942257 7 7 0 2.684232 12.647489 4.567207 8 7 0 -0.489078 7.380168 6.492153 9 7 0 3.766021 4.200582 11.973165 10 6 0 3.039604 11.825012 5.587946 11 6 0 1.462989 12.228896 4.281316 12 6 0 -0.109883 10.438927 5.113590 13 6 0 -0.053388 9.196323 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118756 3.455546 16 6 0 -1.474969 7.895325 5.809772 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863877 7.030634 7.772015 19 6 0 2.981160 4.682670 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110438 6.363676 10.063707 22 6 0 0.820124 5.787960 10.913042 23 6 0 2.016452 5.274528 10.390344 24 6 0 2.266085 5.346439 9.012746 25 6 0 1.325732 5.921557 8.172210 26 6 0 0.070942 9.646302 2.730031 27 6 0 1.187489 9.285899 1.973621 28 6 0 1.301707 9.710965 0.658682 29 6 0 0.337321 10.494430 0.043740 30 6 0 -0.781233 10.861122 0.785597 31 6 0 -0.893299 10.436210 2.099747 32 1 0 3.996160 11.881738 6.090287 33 1 0 0.807176 12.628756 3.520590 34 1 0 0.900367 7.982367 5.329520 35 1 0 -2.211015 8.978553 4.143420 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020539 6.777224 10.485571 38 1 0 0.630989 5.740820 11.980029 39 1 0 3.191152 4.949466 8.608509 40 1 0 1.514321 5.970440 7.105667 41 1 0 1.960582 8.673583 2.420552 42 1 0 0.460201 10.807768 -0.986859 43 1 0 -1.568155 11.472147 0.357351 44 1 0 -0.941384 11.088192 4.835021 45 1 0 -0.252768 10.114986 6.145848 46 1 0 -0.488806 6.497083 3.635190 47 1 0 -2.263939 6.518204 3.637247 48 1 0 -1.370871 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446425 3.885976 5.610349 2.851489 0.000000 6 N 5.936380 5.187850 6.199056 3.087220 1.350480 7 N 7.632558 5.329545 5.677010 4.513082 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177773 10 C 7.217032 5.847252 6.185887 4.073113 2.083092 11 C 6.596619 4.021806 5.278181 3.824263 1.345771 12 C 4.088692 3.015634 5.833346 2.422623 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345603 9.526643 4.978048 5.926461 18 C 2.543279 6.358554 8.776420 4.073327 5.346275 19 C 8.189046 11.583241 12.244471 7.978235 9.177931 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734052 10.830310 6.072832 7.052424 22 C 6.073968 9.959524 11.626019 6.959852 7.963185 23 C 6.764815 10.225824 11.206183 6.764761 8.010563 24 C 6.297196 9.316565 9.900824 5.608237 7.150698 25 C 4.981853 7.997112 8.964120 4.470307 6.127113 26 C 5.267684 2.375001 3.626988 2.359588 3.018944 27 C 6.424918 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035678 4.684277 29 C 7.843590 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716485 31 C 5.610747 1.354533 4.068748 3.687877 3.684022 32 H 8.004058 6.922261 6.827663 4.796023 3.125272 33 H 6.778795 3.415986 5.095977 4.316981 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745562 11.361476 6.575295 7.302172 38 H 6.770360 10.821823 12.674761 7.980902 8.810997 39 H 7.122470 9.755543 9.738047 5.796378 7.478879 40 H 4.926282 7.377179 7.954329 3.623161 5.631060 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445821 44 H 4.151684 2.316255 6.157918 3.361806 2.072340 45 H 3.496624 3.845479 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450115 6.443600 0.000000 9 N 9.191975 11.285775 7.632635 0.000000 10 C 1.321785 1.358185 5.746810 9.971491 0.000000 11 C 2.203600 1.322266 5.675255 11.354396 2.087132 12 C 2.434559 3.603242 3.376423 10.049544 3.473545 13 C 3.298540 4.421949 2.970838 10.012510 4.295789 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172309 10.365028 6.792024 16 C 4.715923 6.436302 1.304995 8.894184 5.989409 17 C 6.035485 8.042896 2.306719 7.760583 7.351287 18 C 5.249679 7.376241 1.378657 6.862566 6.556934 19 C 8.258408 10.409510 6.486788 1.163181 9.122543 20 C 5.640050 7.879825 2.462897 5.393198 6.865518 21 C 6.551574 8.803862 3.732643 4.832384 7.731842 22 C 7.276981 9.528781 4.877848 3.510261 8.350373 23 C 7.204004 9.418886 5.089921 2.592233 8.186495 24 C 6.382724 8.558212 4.252101 3.510965 7.368819 25 C 5.549507 7.751111 2.871180 4.833634 6.668325 26 C 4.025756 4.383106 4.427476 11.346585 4.661267 27 C 4.400407 4.501913 5.182645 11.510871 4.789653 28 C 5.486628 5.080464 6.532144 12.823989 5.638007 29 C 6.179203 5.532216 7.208577 13.916884 6.309596 30 C 5.919141 5.431494 6.690828 13.791373 6.212120 31 C 4.911359 4.876151 5.366192 12.572855 5.437282 32 H 2.101011 2.151116 6.367337 9.677880 1.081925 33 H 3.232455 2.149209 6.169128 12.297760 3.147015 34 H 3.259032 5.052392 1.909166 8.164061 4.405570 35 H 5.086670 6.132221 3.322114 10.948007 6.144753 36 H 6.905416 8.931124 3.350740 7.717315 8.204687 37 H 6.918030 9.122082 4.073497 5.635882 8.121063 38 H 8.106621 10.337688 5.835991 3.492965 9.147543 39 H 6.643649 8.709113 4.891970 3.494597 7.511318 40 H 5.140444 7.238470 2.525339 5.647573 6.237466 41 H 4.191290 4.574246 4.924600 10.701391 4.596540 42 H 7.127240 6.259276 8.281617 14.917961 7.135557 43 H 6.715959 6.098124 7.452817 14.705652 6.979619 44 H 3.262330 3.955784 4.086577 10.979614 4.118018 45 H 2.523948 4.187081 2.766767 9.224340 3.751688 46 H 5.647112 6.983146 2.990330 9.638427 6.682048 47 H 6.642247 7.932046 3.470389 10.546056 7.752097 48 H 6.087279 6.954634 4.179378 11.327153 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454137 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789524 4.817904 3.915590 4.672658 18 C 6.679911 4.387732 4.270433 3.670837 4.346815 19 C 10.391916 8.972302 8.928732 8.920191 9.263473 20 C 7.398473 5.368955 5.283192 4.933639 5.478399 21 C 8.385256 6.411811 6.528685 6.146397 6.769185 22 C 9.267077 7.491999 7.595348 7.344708 7.885267 23 C 9.273067 7.683518 7.629579 7.543540 7.934340 24 C 8.390447 6.839742 6.598439 6.599147 6.872938 25 C 7.412180 5.641168 5.343152 5.237148 5.562525 26 C 3.318745 2.518393 1.525001 2.537999 2.998039 27 C 3.750012 3.587764 2.534549 3.622799 3.664442 28 C 4.414687 4.729558 3.809677 4.770186 4.655595 29 C 4.715140 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859021 3.599916 4.874420 5.924525 34 H 4.410021 2.664943 1.923682 2.471600 3.067171 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624466 6.564720 6.820901 6.312939 7.046936 38 H 10.102352 8.352789 8.556923 8.275477 8.863712 39 H 8.642988 7.296950 6.939626 7.074877 7.214822 40 H 6.866430 5.154977 4.627409 4.613628 4.791183 41 H 4.043549 3.828279 2.726059 3.862697 3.817680 42 H 5.547869 6.138120 5.438361 6.176545 6.057200 43 H 5.015775 5.080936 4.701112 5.099687 5.347008 44 H 2.718236 1.091119 2.189607 2.812000 4.224004 45 H 3.299836 1.091289 2.177407 2.732534 4.178642 46 H 6.089389 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270345 1.429053 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127006 8.529815 7.904014 11.855475 8.746311 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616150 11.492465 7.770222 32 H 6.775207 7.952543 7.069751 8.922557 7.168484 33 H 5.731834 7.624318 7.225373 11.305255 8.091918 34 H 2.424962 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741548 2.729862 4.583108 2.163347 38 H 6.866514 5.069326 4.648185 2.675324 3.408084 39 H 6.187383 5.883516 4.634031 2.675949 3.408586 40 H 3.784228 4.035149 2.687723 4.592601 2.152538 41 H 4.888303 7.131446 6.270168 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628014 9.876390 44 H 3.380718 5.140496 5.009563 9.886041 6.131327 45 H 2.556094 3.926749 3.539929 8.133379 4.485729 46 H 2.767021 4.796517 4.187920 8.574011 5.084246 47 H 2.690501 4.482191 4.395345 9.435559 5.581935 48 H 3.436352 5.706915 5.403328 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077981 9.032043 7.923382 6.713087 27 C 8.699051 9.606445 9.360529 8.138304 7.054106 28 C 10.082311 10.989713 10.719052 9.474677 8.415064 29 C 10.847273 11.854353 11.709785 10.519743 9.378707 30 C 10.332488 11.439688 11.458108 10.362618 9.132396 31 C 8.979034 10.110203 10.190368 9.147515 7.885493 32 H 7.943627 8.395255 8.128035 7.365056 6.854877 33 H 9.105253 10.071992 10.136101 9.237118 8.178814 34 H 5.104352 5.999799 5.847220 4.730693 3.536773 35 H 6.804395 8.074371 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248795 9.041563 8.664542 7.390551 6.407672 42 H 11.924369 12.920358 12.746741 11.536006 10.416945 43 H 11.065024 12.224421 12.325617 11.275706 10.012774 44 H 7.095821 8.254557 8.567911 7.791596 6.555209 45 H 5.426066 6.526897 6.826063 6.107599 4.917586 46 H 6.441023 7.428545 7.307740 6.150732 4.920196 47 H 6.779441 7.936113 8.091525 7.126719 5.814431 48 H 7.832108 8.935126 8.935181 7.822341 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629904 5.619070 6.440082 7.202253 7.211440 33 H 3.172074 3.703032 4.116865 4.106653 3.623225 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340943 9.144513 10.515104 11.166612 10.527345 38 H 10.056286 10.630403 12.016023 12.851382 12.390608 39 H 8.145703 8.175638 9.457359 10.594633 10.579484 40 H 5.894191 6.118577 7.456564 8.468921 8.314543 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437673 46 H 3.324186 3.653528 4.732291 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474625 0.000000 33 H 3.117318 4.163052 0.000000 34 H 4.435089 5.036645 4.986968 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860575 8.756927 8.545838 5.217595 5.207685 37 H 9.150214 8.398920 9.278574 5.632683 6.818061 38 H 11.044913 9.150098 10.910400 7.023273 8.942725 39 H 9.441985 7.419290 9.515344 5.019757 8.084180 40 H 7.127339 6.491068 7.595131 2.753087 5.630433 41 H 3.369629 5.282309 4.264249 3.172370 4.523660 42 H 3.390745 7.983884 4.873754 6.933489 6.066398 43 H 2.136478 7.999745 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675543 3.644547 2.557509 45 H 4.109063 4.601944 3.786094 2.558159 3.022570 46 H 4.247107 7.425424 6.268184 2.647002 3.063004 47 H 4.426435 8.600798 6.839898 3.875615 2.512435 48 H 3.062673 7.887869 5.748526 3.742693 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312332 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763973 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804987 10.087245 7.326266 5.427379 42 H 11.096039 12.249674 13.922762 11.569308 9.486827 43 H 9.734050 11.176897 13.144237 11.544608 9.236352 44 H 6.031460 7.107702 9.061892 8.306686 6.113731 45 H 4.832180 5.528410 7.345203 6.678913 4.606638 46 H 5.807445 6.876695 8.453532 6.377391 4.041544 47 H 5.372297 6.965103 8.864927 7.545356 5.158025 48 H 6.703051 8.112080 9.924215 8.087382 5.702739 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994777 4.537597 0.000000 45 H 4.566662 7.201651 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766834 4.410027 47 H 4.896181 6.870491 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845323721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000029 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2849 2421. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3641 726. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000071 0.000000613 0.000000280 2 9 0.000000224 0.000001086 0.000000614 3 9 -0.000000397 0.000000433 -0.000000057 4 8 -0.000000137 0.000000041 -0.000000303 5 7 0.000000682 -0.000000126 0.000000156 6 7 0.000000741 -0.000000546 0.000000431 7 7 0.000000756 -0.000000471 0.000000259 8 7 -0.000000234 0.000000014 -0.000000131 9 7 -0.000000467 -0.000001974 -0.000001135 10 6 0.000000819 -0.000000831 0.000000306 11 6 0.000000883 0.000000100 0.000000712 12 6 0.000000497 0.000000070 0.000000334 13 6 0.000000112 0.000000407 0.000000201 14 6 -0.000000184 0.000000553 0.000000160 15 6 -0.000000543 0.000000786 -0.000000016 16 6 -0.000000072 0.000000354 0.000000041 17 6 -0.000000041 0.000000232 -0.000000016 18 6 -0.000000144 -0.000000092 -0.000000040 19 6 -0.000000308 -0.000001706 -0.000000875 20 6 -0.000000202 -0.000000484 -0.000000319 21 6 -0.000000062 -0.000000660 -0.000000400 22 6 -0.000000074 -0.000001073 -0.000000558 23 6 -0.000000393 -0.000001242 -0.000000707 24 6 -0.000000501 -0.000001085 -0.000000789 25 6 -0.000000378 -0.000000752 -0.000000514 26 6 0.000000064 0.000000500 0.000000325 27 6 -0.000000123 0.000000355 0.000000014 28 6 -0.000000212 0.000000583 0.000000090 29 6 -0.000000037 0.000000936 0.000000359 30 6 0.000000142 0.000001077 0.000000485 31 6 0.000000113 0.000000938 0.000000377 32 1 0.000000942 -0.000001041 0.000000180 33 1 0.000000883 0.000000185 0.000000704 34 1 -0.000000142 -0.000000191 -0.000000054 35 1 -0.000000043 0.000000888 0.000000346 36 1 0.000000026 0.000000171 0.000000075 37 1 0.000000071 -0.000000490 -0.000000156 38 1 -0.000000023 -0.000001188 -0.000000505 39 1 -0.000000584 -0.000001281 -0.000000896 40 1 -0.000000493 -0.000000581 -0.000000582 41 1 -0.000000258 0.000000090 -0.000000121 42 1 -0.000000084 0.000001058 0.000000408 43 1 0.000000223 0.000001351 0.000000718 44 1 0.000000574 0.000000442 0.000000554 45 1 0.000000471 0.000000074 0.000000388 46 1 -0.000000704 0.000000529 -0.000000263 47 1 -0.000000713 0.000000968 -0.000000071 48 1 -0.000000596 0.000000979 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001974 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000045 Search for a local minimum. Step number 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= 3.09D-11 DEPred=-1.99D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.93180005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 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0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000020 0.000004 NO Predicted change in Energy=-1.002199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979011 6.698544 2 9 0 -1.994852 10.816556 2.790160 3 9 0 2.389859 9.347518 -0.042764 4 8 0 1.083862 8.428605 4.478996 5 7 0 1.111217 11.213436 5.091373 6 7 0 2.123746 10.940272 5.942233 7 7 0 2.684204 12.647516 4.567203 8 7 0 -0.489079 7.380161 6.492151 9 7 0 3.766015 4.200575 11.973165 10 6 0 3.039602 11.825024 5.587921 11 6 0 1.462959 12.228917 4.281327 12 6 0 -0.109881 10.438920 5.113595 13 6 0 -0.053385 9.196318 4.181822 14 6 0 -1.352371 8.343990 4.379154 15 6 0 -1.368974 7.118751 3.455543 16 6 0 -1.474969 7.895318 5.809769 17 6 0 -2.183589 7.277627 8.053905 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981155 4.682664 11.262831 20 6 0 0.123824 6.434240 8.682000 21 6 0 -0.110427 6.363702 10.063710 22 6 0 0.820134 5.787984 10.913045 23 6 0 2.016448 5.274523 10.390344 24 6 0 2.266068 5.346407 9.012742 25 6 0 1.325717 5.921526 8.172206 26 6 0 0.070947 9.646302 2.730035 27 6 0 1.187496 9.285901 1.973627 28 6 0 1.301717 9.710971 0.658689 29 6 0 0.337332 10.494435 0.043746 30 6 0 -0.781225 10.861124 0.785601 31 6 0 -0.893294 10.436209 2.099750 32 1 0 3.996167 11.881749 6.090244 33 1 0 0.807128 12.628786 3.520620 34 1 0 0.900369 7.982359 5.329519 35 1 0 -2.211013 8.978547 4.143417 36 1 0 -2.733785 7.069904 8.960448 37 1 0 -1.020516 6.777273 10.485575 38 1 0 0.631009 5.740866 11.980035 39 1 0 3.191125 4.949411 8.608503 40 1 0 1.514295 5.970389 7.105660 41 1 0 1.960589 8.673586 2.420558 42 1 0 0.460213 10.807775 -0.986852 43 1 0 -1.568147 11.472149 0.357354 44 1 0 -0.941389 11.088180 4.835032 45 1 0 -0.252759 10.114976 6.145854 46 1 0 -0.488800 6.497079 3.635189 47 1 0 -2.263933 6.518198 3.637242 48 1 0 -1.370863 7.426653 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926372 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446423 3.885969 5.610342 2.851497 0.000000 6 N 5.936392 5.187843 6.199022 3.087215 1.350480 7 N 7.632554 5.329527 5.677008 4.513102 2.192174 8 N 2.556075 5.270759 7.407016 2.761552 4.383734 9 N 9.349359 12.699857 13.144101 9.012921 10.177782 10 C 7.217040 5.847238 6.185856 4.073119 2.083091 11 C 6.596608 4.021791 5.278198 3.824286 1.345771 12 C 4.088686 3.015638 5.833345 2.422624 1.446184 13 C 4.036795 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715611 3.808965 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162258 2.933082 4.267828 17 C 1.714705 6.345600 9.526643 4.978047 5.926460 18 C 2.543279 6.358553 8.776419 4.073326 5.346278 19 C 8.189045 11.583239 12.244468 7.978234 9.177939 20 C 3.982949 7.642464 9.473311 4.750201 6.058735 21 C 4.699424 8.734042 10.830300 6.072823 7.052409 22 C 6.073968 9.959515 11.626009 6.959843 7.963173 23 C 6.764815 10.225822 11.206180 6.764760 8.010570 24 C 6.297195 9.316571 9.900829 5.608245 7.150724 25 C 4.981851 7.997119 8.964126 4.470317 6.127141 26 C 5.267683 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684269 29 C 7.843590 3.617407 2.352822 4.949385 5.156975 30 C 6.931105 2.343744 3.610120 4.799674 4.716475 31 C 5.610746 1.354533 4.068748 3.687877 3.684013 32 H 8.004072 6.922246 6.827616 4.796024 3.125272 33 H 6.778774 3.415969 5.096025 4.317012 2.136106 34 H 4.101051 4.781560 5.739657 0.977851 3.246695 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256436 10.606464 6.041846 6.850010 37 H 4.423625 8.745544 11.361459 6.575279 7.302140 38 H 6.770361 10.821810 12.674746 7.980889 8.810975 39 H 7.122468 9.755555 9.738060 5.796393 7.478919 40 H 4.926278 7.377194 7.954344 3.623184 5.631107 41 H 6.561191 4.513805 2.589675 2.250740 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126433 43 H 7.373269 2.555470 4.509984 5.769250 5.445811 44 H 4.151666 2.316261 6.157923 3.361807 2.072339 45 H 3.496624 3.845489 6.772845 2.721915 2.044254 46 H 4.208794 4.651897 5.471656 2.629842 5.188886 47 H 3.463761 4.389286 6.573072 3.945369 5.962498 48 H 4.611297 3.468072 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450130 6.443615 0.000000 9 N 9.191992 11.285806 7.632634 0.000000 10 C 1.321785 1.358185 5.746828 9.971522 0.000000 11 C 2.203600 1.322266 5.675265 11.354414 2.087132 12 C 2.434560 3.603242 3.376420 10.049538 3.473545 13 C 3.298533 4.421954 2.970837 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733075 15 C 5.743408 6.944874 3.172308 10.365025 6.792023 16 C 4.715935 6.436309 1.304995 8.894183 5.989420 17 C 6.035500 8.042897 2.306719 7.760582 7.351300 18 C 5.249694 7.376252 1.378657 6.862565 6.556952 19 C 8.258425 10.409539 6.486787 1.163181 9.122573 20 C 5.640066 7.879842 2.462896 5.393198 6.865541 21 C 6.551572 8.803855 3.732640 4.832384 7.731844 22 C 7.276981 9.528780 4.877845 3.510262 8.350380 23 C 7.204021 9.418912 5.089920 2.592233 8.186524 24 C 6.382759 8.558263 4.252102 3.510965 7.368870 25 C 5.549544 7.751160 2.871182 4.833634 6.668374 26 C 4.025737 4.383102 4.427475 11.346582 4.661250 27 C 4.400380 4.501913 5.182645 11.510867 4.789630 28 C 5.486597 5.080457 6.532144 12.823985 5.637977 29 C 6.179174 5.532199 7.208577 13.916881 6.309564 30 C 5.919119 5.431474 6.690827 13.791371 6.212093 31 C 4.911343 4.876135 5.366191 12.572853 5.437262 32 H 2.101011 2.151116 6.367358 9.677922 1.081925 33 H 3.232455 2.149208 6.169134 12.297775 3.147015 34 H 3.259037 5.052413 1.909168 8.164058 4.405583 35 H 5.086672 6.132216 3.322114 10.948006 6.144752 36 H 6.905431 8.931123 3.350740 7.717313 8.204700 37 H 6.918013 9.122052 4.073493 5.635883 8.121045 38 H 8.106611 10.337674 5.835988 3.492965 9.147536 39 H 6.643697 8.709185 4.891972 3.494596 7.511387 40 H 5.140500 7.238541 2.525343 5.647573 6.237535 41 H 4.191262 4.574256 4.924600 10.701388 4.596522 42 H 7.127209 6.259257 8.281617 14.917958 7.135522 43 H 6.715939 6.098098 7.452817 14.705650 6.979591 44 H 3.262334 3.955779 4.086567 10.979603 4.118018 45 H 2.523955 4.187081 2.766764 9.224328 3.751692 46 H 5.647106 6.983156 2.990328 9.638424 6.682049 47 H 6.642247 7.932050 3.470387 10.546054 7.752098 48 H 6.087269 6.954635 4.179377 11.327150 6.993952 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392029 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900471 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969517 2.522640 1.504326 2.481264 17 C 7.214217 4.789515 4.817900 3.915590 4.672662 18 C 6.679914 4.387725 4.270431 3.670836 4.346816 19 C 10.391933 8.972296 8.928729 8.920189 9.263471 20 C 7.398480 5.368948 5.283189 4.933638 5.478399 21 C 8.385240 6.411789 6.528673 6.146393 6.769188 22 C 9.267067 7.491979 7.595337 7.344705 7.885270 23 C 9.273081 7.683511 7.629576 7.543539 7.934338 24 C 8.390484 6.839750 6.598445 6.599148 6.872932 25 C 7.412217 5.641178 5.343159 5.237150 5.562519 26 C 3.318751 2.518393 1.525001 2.538000 2.998040 27 C 3.750027 3.587763 2.534549 3.622800 3.664444 28 C 4.414698 4.729557 3.809677 4.770186 4.655597 29 C 4.715142 5.089838 4.354474 5.125941 5.093827 30 C 4.373480 4.400057 3.851707 4.424454 4.634587 31 C 3.677637 3.114002 2.564723 3.127909 3.615242 32 H 3.132067 4.460407 5.220391 6.637050 7.642809 33 H 1.081057 2.859019 3.599931 4.874423 5.924537 34 H 4.410042 2.664943 1.923682 2.471601 3.067168 35 H 4.907341 2.736547 2.168930 1.093389 2.154307 36 H 8.131559 5.747470 5.877197 4.951753 5.671779 37 H 8.624429 6.564684 6.820882 6.312932 7.046941 38 H 10.102329 8.352761 8.556908 8.275473 8.863716 39 H 8.643045 7.296967 6.939638 7.074880 7.214814 40 H 6.866489 5.155002 4.627426 4.613632 4.791172 41 H 4.043572 3.828276 2.726058 3.862698 3.817681 42 H 5.547870 6.138120 5.438361 6.176545 6.057202 43 H 5.015762 5.080938 4.701113 5.099687 5.347010 44 H 2.718228 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089403 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722693 3.028626 2.502869 3.717749 1.403200 22 C 5.979279 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161827 3.764071 2.486884 3.718497 1.402609 26 C 3.865302 6.247970 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875335 8.224130 7.968029 12.731899 9.097777 31 C 4.534172 6.862468 6.616148 11.492463 7.770220 32 H 6.775221 7.952564 7.069776 8.922597 7.168515 33 H 5.731831 7.624300 7.225368 11.305268 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829049 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408586 40 H 3.784229 4.035144 2.687722 4.592601 2.152538 41 H 4.888304 7.131444 6.270167 9.754733 6.898843 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786903 8.671808 13.628011 9.876387 44 H 3.380707 5.140477 5.009548 9.886030 6.131313 45 H 2.556097 3.926743 3.539922 8.133368 4.485719 46 H 2.767021 4.796521 4.187921 8.574008 5.084246 47 H 2.690502 4.482197 4.395347 9.435557 5.581936 48 H 3.436352 5.706918 5.403329 10.241737 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036861 9.077971 9.032041 7.923387 6.713094 27 C 8.699040 9.606434 9.360526 8.138309 7.054113 28 C 10.082300 10.989703 10.719049 9.474682 8.415070 29 C 10.847263 11.854343 11.709782 10.519749 9.378713 30 C 10.332477 11.439678 11.458105 10.362623 9.132402 31 C 8.979023 10.110194 10.190366 9.147520 7.885499 32 H 7.943638 8.395271 8.128074 7.365116 6.854934 33 H 9.105230 10.071975 10.136111 9.237151 8.178846 34 H 5.104344 5.999791 5.847218 4.730699 3.536782 35 H 6.804391 8.074367 8.403291 7.546325 6.171302 36 H 2.932221 4.252799 5.275671 5.288829 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248784 9.041553 8.664539 7.390557 6.407679 42 H 11.924359 12.920348 12.746738 11.536011 10.416951 43 H 11.065013 12.224411 12.325614 11.275711 10.012780 44 H 7.095791 8.254531 8.567899 7.791598 6.555212 45 H 5.426040 6.526873 6.826051 6.107601 4.917592 46 H 6.441027 7.428547 7.307738 6.150725 4.920189 47 H 6.779450 7.936119 8.091524 7.126710 5.814422 48 H 7.832110 8.935127 8.935179 7.822337 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629883 5.619039 6.440041 7.202212 7.211407 33 H 3.172097 3.703073 4.116906 4.106680 3.623234 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033282 9.220302 37 H 8.340924 9.144496 10.515087 11.166595 10.527327 38 H 10.056271 10.630388 12.016008 12.851368 12.390593 39 H 8.145716 8.175651 9.457371 10.594645 10.579495 40 H 5.894208 6.118594 7.456580 8.468936 8.314557 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936606 4.994405 4.058954 45 H 3.462985 4.491011 5.717395 6.142306 5.437677 46 H 3.324187 3.653530 4.732293 5.436893 5.220206 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666446 3.192166 3.926551 4.232582 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474601 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036656 4.986992 0.000000 35 H 2.835091 7.123749 4.777164 3.475619 0.000000 36 H 7.860572 8.756950 8.545815 5.217595 5.207686 37 H 9.150195 8.398912 9.278528 5.632668 6.818054 38 H 11.044899 9.150102 10.910369 7.023262 8.942720 39 H 9.441997 7.419369 9.515398 5.019768 8.084183 40 H 7.127354 6.491143 7.595186 2.753109 5.630437 41 H 3.369629 5.282280 4.264295 3.172367 4.523660 42 H 3.390745 7.983838 4.873780 6.933488 6.066398 43 H 2.136478 7.999712 4.121407 6.557029 4.578821 44 H 2.812321 5.156042 2.675530 3.644546 2.557504 45 H 4.109068 4.601951 3.786087 2.558156 3.022579 46 H 4.247109 7.425422 6.268204 2.646998 3.063004 47 H 4.426437 8.600799 6.839905 3.875613 2.512435 48 H 3.062675 7.887858 5.748541 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312345 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302771 4.960081 4.306718 0.000000 40 H 4.763965 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804970 10.087231 7.326279 5.427397 42 H 11.096039 12.249657 13.922747 11.569319 9.486841 43 H 9.734048 11.176879 13.144223 11.544619 9.236365 44 H 6.031440 7.107659 9.061857 8.306698 6.113748 45 H 4.832172 5.528371 7.345171 6.678925 4.606660 46 H 5.807450 6.876702 8.453537 6.377380 4.041530 47 H 5.372305 6.965118 8.864938 7.545342 5.158006 48 H 6.703055 8.112083 9.924217 8.087375 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994785 4.537605 0.000000 45 H 4.566656 7.201653 6.089245 1.771889 0.000000 46 H 3.494569 6.391086 6.054792 4.766830 4.410026 47 H 4.896182 6.870494 5.981924 4.905971 4.824393 48 H 3.557189 5.128730 4.539438 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844992946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000020 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2095. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2274 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2095. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2421 1731. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000032 0.000000640 0.000000238 2 9 0.000000378 0.000001024 0.000000660 3 9 -0.000000330 0.000000409 -0.000000086 4 8 -0.000000121 -0.000000090 0.000000087 5 7 0.000000577 -0.000000209 0.000000576 6 7 0.000000617 -0.000000484 0.000000050 7 7 0.000001180 -0.000000415 0.000000631 8 7 -0.000000169 0.000000061 -0.000000116 9 7 -0.000000405 -0.000002004 -0.000001074 10 6 0.000000870 -0.000000634 0.000000272 11 6 0.000000798 -0.000000239 0.000000406 12 6 0.000000432 0.000000239 0.000000407 13 6 -0.000000001 0.000000261 0.000000123 14 6 -0.000000135 0.000000667 0.000000141 15 6 -0.000000581 0.000000774 -0.000000105 16 6 -0.000000114 0.000000429 0.000000109 17 6 -0.000000080 0.000000168 0.000000111 18 6 -0.000000153 -0.000000083 -0.000000211 19 6 -0.000000445 -0.000001634 -0.000000994 20 6 -0.000000198 -0.000000514 -0.000000328 21 6 -0.000000091 -0.000000689 -0.000000260 22 6 -0.000000151 -0.000001063 -0.000000498 23 6 -0.000000255 -0.000001304 -0.000000732 24 6 -0.000000396 -0.000001117 -0.000000692 25 6 -0.000000371 -0.000000696 -0.000000584 26 6 -0.000000059 0.000000569 0.000000126 27 6 -0.000000192 0.000000399 0.000000048 28 6 -0.000000189 0.000000569 0.000000123 29 6 -0.000000076 0.000000925 0.000000316 30 6 0.000000093 0.000001092 0.000000538 31 6 0.000000158 0.000000851 0.000000518 32 1 0.000000886 -0.000001038 0.000000191 33 1 0.000000801 0.000000245 0.000000587 34 1 -0.000000168 -0.000000061 -0.000000230 35 1 -0.000000001 0.000000874 0.000000331 36 1 -0.000000024 0.000000192 0.000000061 37 1 0.000000078 -0.000000535 -0.000000165 38 1 -0.000000044 -0.000001201 -0.000000513 39 1 -0.000000588 -0.000001255 -0.000000917 40 1 -0.000000475 -0.000000579 -0.000000547 41 1 -0.000000294 0.000000123 -0.000000164 42 1 -0.000000087 0.000001084 0.000000357 43 1 0.000000223 0.000001368 0.000000693 44 1 0.000000596 0.000000434 0.000000576 45 1 0.000000477 0.000000002 0.000000295 46 1 -0.000000710 0.000000519 -0.000000261 47 1 -0.000000694 0.000000981 -0.000000076 48 1 -0.000000598 0.000000943 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002004 RMS 0.000000585 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 0.000000042 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= -2.41D-11 DEPred=-1.00D-11 R= 2.40D+00 Trust test= 2.40D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.59348446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 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2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.042773D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979011 6.698545 2 9 0 -1.994854 10.816559 2.790160 3 9 0 2.389848 9.347510 -0.042773 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123734 10.940274 5.942256 7 7 0 2.684231 12.647490 4.567207 8 7 0 -0.489078 7.380168 6.492152 9 7 0 3.766021 4.200583 11.973165 10 6 0 3.039605 11.825011 5.587945 11 6 0 1.462988 12.228896 4.281317 12 6 0 -0.109883 10.438927 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368980 7.118756 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981160 4.682671 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110438 6.363677 10.063707 22 6 0 0.820124 5.787961 10.913042 23 6 0 2.016452 5.274528 10.390344 24 6 0 2.266084 5.346438 9.012746 25 6 0 1.325732 5.921557 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187489 9.285899 1.973621 28 6 0 1.301708 9.710966 0.658682 29 6 0 0.337322 10.494430 0.043740 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893299 10.436210 2.099747 32 1 0 3.996161 11.881737 6.090285 33 1 0 0.807174 12.628758 3.520592 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978553 4.143420 36 1 0 -2.733787 7.069900 8.960446 37 1 0 -1.020539 6.777225 10.485571 38 1 0 0.630989 5.740822 11.980029 39 1 0 3.191151 4.949465 8.608509 40 1 0 1.514320 5.970439 7.105667 41 1 0 1.960582 8.673583 2.420552 42 1 0 0.460201 10.807769 -0.986858 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941384 11.088191 4.835021 45 1 0 -0.252768 10.114985 6.145849 46 1 0 -0.488806 6.497083 3.635190 47 1 0 -2.263939 6.518204 3.637247 48 1 0 -1.370871 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446426 3.885976 5.610349 2.851490 0.000000 6 N 5.936381 5.187850 6.199055 3.087219 1.350480 7 N 7.632558 5.329545 5.677010 4.513083 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177772 10 C 7.217033 5.847252 6.185886 4.073113 2.083092 11 C 6.596619 4.021806 5.278182 3.824264 1.345771 12 C 4.088693 3.015634 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345603 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346275 19 C 8.189046 11.583240 12.244471 7.978234 9.177930 20 C 3.982950 7.642466 9.473313 4.750202 6.058730 21 C 4.699424 8.734052 10.830310 6.072832 7.052423 22 C 6.073968 9.959523 11.626018 6.959851 7.963184 23 C 6.764815 10.225824 11.206183 6.764761 8.010562 24 C 6.297196 9.316565 9.900824 5.608237 7.150698 25 C 4.981853 7.997112 8.964120 4.470307 6.127113 26 C 5.267685 2.375001 3.626988 2.359588 3.018944 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035678 4.684277 29 C 7.843591 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610748 1.354533 4.068748 3.687878 3.684021 32 H 8.004059 6.922260 6.827660 4.796022 3.125272 33 H 6.778795 3.415986 5.095980 4.316983 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745562 11.361475 6.575295 7.302170 38 H 6.770360 10.821823 12.674760 7.980901 8.810996 39 H 7.122470 9.755543 9.738048 5.796378 7.478879 40 H 4.926281 7.377180 7.954329 3.623161 5.631061 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445821 44 H 4.151684 2.316255 6.157917 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721918 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468070 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450116 6.443600 0.000000 9 N 9.191975 11.285774 7.632635 0.000000 10 C 1.321785 1.358185 5.746810 9.971490 0.000000 11 C 2.203600 1.322266 5.675256 11.354395 2.087132 12 C 2.434560 3.603242 3.376423 10.049543 3.473545 13 C 3.298539 4.421950 2.970838 10.012510 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733072 15 C 5.743412 6.944869 3.172309 10.365028 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989410 17 C 6.035486 8.042896 2.306719 7.760583 7.351288 18 C 5.249679 7.376242 1.378657 6.862566 6.556935 19 C 8.258408 10.409509 6.486788 1.163181 9.122542 20 C 5.640050 7.879825 2.462897 5.393198 6.865519 21 C 6.551574 8.803861 3.732643 4.832384 7.731842 22 C 7.276980 9.528780 4.877848 3.510261 8.350373 23 C 7.204004 9.418886 5.089921 2.592233 8.186495 24 C 6.382724 8.558213 4.252101 3.510965 7.368820 25 C 5.549507 7.751112 2.871180 4.833634 6.668326 26 C 4.025755 4.383106 4.427476 11.346584 4.661266 27 C 4.400406 4.501913 5.182645 11.510870 4.789652 28 C 5.486627 5.080464 6.532144 12.823988 5.638006 29 C 6.179202 5.532215 7.208577 13.916884 6.309595 30 C 5.919141 5.431494 6.690828 13.791373 6.212119 31 C 4.911359 4.876150 5.366192 12.572855 5.437281 32 H 2.101011 2.151116 6.367337 9.677880 1.081925 33 H 3.232455 2.149209 6.169128 12.297760 3.147015 34 H 3.259032 5.052392 1.909166 8.164060 4.405570 35 H 5.086670 6.132221 3.322114 10.948007 6.144753 36 H 6.905417 8.931124 3.350740 7.717315 8.204688 37 H 6.918030 9.122080 4.073497 5.635882 8.121062 38 H 8.106620 10.337687 5.835991 3.492965 9.147542 39 H 6.643649 8.709114 4.891970 3.494597 7.511319 40 H 5.140445 7.238472 2.525339 5.647573 6.237467 41 H 4.191289 4.574246 4.924601 10.701391 4.596539 42 H 7.127238 6.259276 8.281617 14.917961 7.135555 43 H 6.715958 6.098123 7.452817 14.705652 6.979618 44 H 3.262330 3.955783 4.086576 10.979613 4.118018 45 H 2.523948 4.187082 2.766766 9.224339 3.751688 46 H 5.647111 6.983146 2.990330 9.638428 6.682048 47 H 6.642247 7.932046 3.470389 10.546056 7.752097 48 H 6.087278 6.954634 4.179378 11.327154 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789524 4.817904 3.915590 4.672658 18 C 6.679911 4.387732 4.270433 3.670837 4.346815 19 C 10.391915 8.972301 8.928732 8.920191 9.263473 20 C 7.398472 5.368954 5.283192 4.933639 5.478400 21 C 8.385255 6.411810 6.528685 6.146397 6.769185 22 C 9.267076 7.491998 7.595347 7.344708 7.885268 23 C 9.273067 7.683517 7.629579 7.543540 7.934340 24 C 8.390447 6.839742 6.598439 6.599147 6.872938 25 C 7.412181 5.641168 5.343152 5.237148 5.562525 26 C 3.318745 2.518393 1.525001 2.537999 2.998039 27 C 3.750013 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677644 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220396 6.637047 7.642812 33 H 1.081057 2.859021 3.599917 4.874420 5.924525 34 H 4.410021 2.664942 1.923682 2.471600 3.067171 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624465 6.564718 6.820901 6.312939 7.046937 38 H 10.102351 8.352787 8.556922 8.275477 8.863713 39 H 8.642989 7.296950 6.939626 7.074877 7.214822 40 H 6.866431 5.154977 4.627409 4.613628 4.791183 41 H 4.043550 3.828279 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015775 5.080936 4.701112 5.099686 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732535 4.178642 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270345 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127007 8.529815 7.904014 11.855475 8.746311 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534173 6.862470 6.616150 11.492465 7.770222 32 H 6.775208 7.952544 7.069752 8.922557 7.168485 33 H 5.731834 7.624317 7.225373 11.305255 8.091918 34 H 2.424962 4.174891 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675949 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380718 5.140496 5.009563 9.886040 6.131327 45 H 2.556095 3.926749 3.539929 8.133378 4.485729 46 H 2.767021 4.796517 4.187920 8.574011 5.084247 47 H 2.690501 4.482191 4.395345 9.435559 5.581936 48 H 3.436352 5.706915 5.403329 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923381 6.713087 27 C 8.699050 9.606444 9.360529 8.138304 7.054106 28 C 10.082310 10.989713 10.719052 9.474677 8.415064 29 C 10.847273 11.854352 11.709785 10.519743 9.378707 30 C 10.332487 11.439687 11.458108 10.362618 9.132396 31 C 8.979034 10.110203 10.190368 9.147515 7.885493 32 H 7.943627 8.395255 8.128035 7.365057 6.854878 33 H 9.105251 10.071990 10.136101 9.237118 8.178815 34 H 5.104352 5.999798 5.847220 4.730693 3.536773 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041563 8.664542 7.390551 6.407672 42 H 11.924368 12.920358 12.746741 11.536006 10.416945 43 H 11.065023 12.224420 12.325616 11.275706 10.012774 44 H 7.095820 8.254556 8.567910 7.791596 6.555209 45 H 5.426065 6.526896 6.826062 6.107598 4.917586 46 H 6.441024 7.428545 7.307740 6.150733 4.920197 47 H 6.779442 7.936113 8.091526 7.126719 5.814432 48 H 7.832109 8.935126 8.935181 7.822342 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629903 5.619068 6.440080 7.202251 7.211439 33 H 3.172076 3.703035 4.116868 4.106655 3.623226 34 H 3.195930 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302220 8.312808 9.601028 10.033283 9.220304 37 H 8.340942 9.144513 10.515103 11.166612 10.527344 38 H 10.056285 10.630402 12.016022 12.851382 12.390607 39 H 8.145703 8.175638 9.457359 10.594633 10.579484 40 H 5.894192 6.118577 7.456565 8.468921 8.314543 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936599 4.994398 4.058946 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324186 3.653528 4.732291 5.436891 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474624 0.000000 33 H 3.117319 4.163051 0.000000 34 H 4.435089 5.036645 4.986969 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860575 8.756929 8.545837 5.217595 5.207685 37 H 9.150213 8.398919 9.278572 5.632682 6.818061 38 H 11.044912 9.150098 10.910398 7.023273 8.942725 39 H 9.441985 7.419291 9.515345 5.019757 8.084180 40 H 7.127340 6.491069 7.595132 2.753087 5.630433 41 H 3.369629 5.282307 4.264252 3.172370 4.523660 42 H 3.390745 7.983882 4.873756 6.933489 6.066398 43 H 2.136478 7.999743 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644547 2.557508 45 H 4.109064 4.601945 3.786094 2.558159 3.022570 46 H 4.247107 7.425424 6.268185 2.647002 3.063004 47 H 4.426435 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887869 5.748527 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804987 10.087245 7.326266 5.427379 42 H 11.096040 12.249673 13.922761 11.569308 9.486827 43 H 9.734050 11.176896 13.144236 11.544608 9.236352 44 H 6.031460 7.107701 9.061890 8.306686 6.113731 45 H 4.832180 5.528409 7.345202 6.678913 4.606639 46 H 5.807445 6.876696 8.453533 6.377391 4.041544 47 H 5.372297 6.965104 8.864928 7.545356 5.158025 48 H 6.703051 8.112080 9.924215 8.087382 5.702739 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481227 5.994777 4.537597 0.000000 45 H 4.566662 7.201651 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766833 4.410028 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539435 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845311551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000018 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1108 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2849 2421. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000074 0.000000625 0.000000256 2 9 0.000000240 0.000001080 0.000000610 3 9 -0.000000388 0.000000428 -0.000000061 4 8 -0.000000139 0.000000046 -0.000000269 5 7 0.000000741 -0.000000083 0.000000215 6 7 0.000000696 -0.000000569 0.000000373 7 7 0.000000774 -0.000000465 0.000000302 8 7 -0.000000226 0.000000022 -0.000000119 9 7 -0.000000450 -0.000001981 -0.000001121 10 6 0.000000839 -0.000000814 0.000000320 11 6 0.000000813 0.000000048 0.000000623 12 6 0.000000482 0.000000127 0.000000349 13 6 0.000000079 0.000000376 0.000000180 14 6 -0.000000189 0.000000572 0.000000149 15 6 -0.000000550 0.000000780 -0.000000026 16 6 -0.000000079 0.000000359 0.000000068 17 6 -0.000000033 0.000000227 -0.000000005 18 6 -0.000000117 -0.000000092 -0.000000090 19 6 -0.000000329 -0.000001699 -0.000000888 20 6 -0.000000198 -0.000000488 -0.000000331 21 6 -0.000000063 -0.000000664 -0.000000375 22 6 -0.000000096 -0.000001066 -0.000000547 23 6 -0.000000375 -0.000001248 -0.000000721 24 6 -0.000000490 -0.000001085 -0.000000783 25 6 -0.000000379 -0.000000744 -0.000000524 26 6 0.000000062 0.000000505 0.000000306 27 6 -0.000000160 0.000000367 0.000000049 28 6 -0.000000193 0.000000576 0.000000095 29 6 -0.000000047 0.000000936 0.000000352 30 6 0.000000124 0.000001083 0.000000498 31 6 0.000000142 0.000000912 0.000000408 32 1 0.000000962 -0.000001043 0.000000201 33 1 0.000000885 0.000000184 0.000000708 34 1 -0.000000133 -0.000000183 -0.000000079 35 1 -0.000000040 0.000000874 0.000000353 36 1 0.000000008 0.000000172 0.000000083 37 1 0.000000069 -0.000000497 -0.000000155 38 1 -0.000000028 -0.000001188 -0.000000505 39 1 -0.000000585 -0.000001279 -0.000000902 40 1 -0.000000491 -0.000000583 -0.000000571 41 1 -0.000000259 0.000000090 -0.000000126 42 1 -0.000000084 0.000001063 0.000000396 43 1 0.000000222 0.000001355 0.000000712 44 1 0.000000586 0.000000429 0.000000569 45 1 0.000000479 0.000000065 0.000000365 46 1 -0.000000707 0.000000527 -0.000000264 47 1 -0.000000708 0.000000970 -0.000000073 48 1 -0.000000596 0.000000973 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001981 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000038 Search for a local minimum. Step number 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= 3.27D-11 DEPred=-9.04D-12 R=-3.62D+00 Trust test=-3.62D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.98770758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 -0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 -0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00000 0.00000 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 -0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D12 -3.11409 0.00000 0.00000 -0.00000 -0.00000 -3.11409 D13 0.03886 -0.00000 0.00000 -0.00000 -0.00000 0.03886 D14 -1.55659 0.00000 0.00000 0.00001 0.00001 -1.55658 D15 2.58037 0.00000 0.00000 0.00001 0.00001 2.58039 D16 0.54177 0.00000 0.00000 0.00002 0.00002 0.54179 D17 1.55216 0.00000 0.00000 0.00002 0.00002 1.55218 D18 -0.59406 0.00000 0.00000 0.00002 0.00002 -0.59404 D19 -2.63266 0.00000 0.00000 0.00002 0.00002 -2.63264 D20 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 D25 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 -0.00000 0.00000 -0.00000 -0.00000 -3.12397 D28 0.01389 0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92766 -0.00000 0.00000 0.00001 0.00001 0.92767 D31 3.04235 0.00000 0.00000 0.00001 0.00001 3.04236 D32 -1.12671 0.00000 0.00000 0.00001 0.00001 -1.12670 D33 3.05632 -0.00000 0.00000 0.00001 0.00001 3.05632 D34 -1.11218 0.00000 0.00000 0.00001 0.00001 -1.11217 D35 1.00194 0.00000 0.00000 0.00001 0.00001 1.00195 D36 -1.13999 -0.00000 0.00000 0.00001 0.00001 -1.13998 D37 0.97470 0.00000 0.00000 0.00001 0.00001 0.97471 D38 3.08883 0.00000 0.00000 0.00001 0.00001 3.08884 D39 -1.05738 0.00000 0.00000 0.00000 0.00000 -1.05738 D40 1.07234 0.00000 0.00000 0.00000 0.00000 1.07234 D41 3.13638 0.00000 0.00000 0.00000 0.00000 3.13638 D42 3.11621 0.00000 0.00000 0.00000 0.00000 3.11621 D43 -1.03726 0.00000 0.00000 0.00000 0.00000 -1.03726 D44 1.02678 0.00000 0.00000 0.00000 0.00000 1.02678 D45 1.00880 -0.00000 0.00000 0.00000 0.00000 1.00881 D46 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D47 -1.08063 -0.00000 0.00000 0.00000 0.00000 -1.08062 D48 -0.01116 -0.00000 0.00000 -0.00000 -0.00000 -0.01117 D49 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D50 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 D51 -1.05718 -0.00000 0.00000 -0.00000 -0.00000 -1.05718 D52 -2.10988 -0.00000 0.00000 -0.00000 -0.00000 -2.10988 D53 1.04491 -0.00000 0.00000 -0.00000 -0.00000 1.04491 D54 1.00813 -0.00000 0.00000 -0.00000 -0.00000 1.00813 D55 3.10308 -0.00000 0.00000 -0.00000 -0.00000 3.10308 D56 -1.09004 -0.00000 0.00000 -0.00000 -0.00000 -1.09005 D57 -1.13159 -0.00000 0.00000 0.00000 0.00000 -1.13159 D58 0.96336 0.00000 0.00000 0.00000 0.00000 0.96336 D59 3.05342 -0.00000 0.00000 0.00000 0.00000 3.05342 D60 3.08706 0.00000 0.00000 -0.00000 -0.00000 3.08706 D61 -1.10117 0.00000 0.00000 0.00000 0.00000 -1.10117 D62 0.98889 0.00000 0.00000 0.00000 0.00000 0.98889 D63 2.36256 -0.00000 0.00000 -0.00000 -0.00000 2.36256 D64 -0.80744 -0.00000 0.00000 -0.00000 -0.00000 -0.80745 D65 -1.76949 -0.00000 0.00000 -0.00001 -0.00001 -1.76950 D66 1.34369 0.00000 0.00000 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0.00000 0.00000 3.13985 D85 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D94 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 -0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D101 -3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.246011D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979011 6.698544 2 9 0 -1.994852 10.816557 2.790160 3 9 0 2.389857 9.347516 -0.042765 4 8 0 1.083862 8.428605 4.478996 5 7 0 1.111218 11.213435 5.091373 6 7 0 2.123745 10.940272 5.942236 7 7 0 2.684208 12.647511 4.567203 8 7 0 -0.489079 7.380162 6.492151 9 7 0 3.766016 4.200577 11.973165 10 6 0 3.039603 11.825021 5.587924 11 6 0 1.462964 12.228914 4.281325 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368975 7.118752 3.455543 16 6 0 -1.474970 7.895319 5.809770 17 6 0 -2.183589 7.277626 8.053904 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981156 4.682665 11.262831 20 6 0 0.123824 6.434240 8.682000 21 6 0 -0.110429 6.363696 10.063709 22 6 0 0.820132 5.787979 10.913045 23 6 0 2.016448 5.274524 10.390344 24 6 0 2.266071 5.346414 9.012743 25 6 0 1.325720 5.921533 8.172207 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187495 9.285901 1.973626 28 6 0 1.301716 9.710970 0.658688 29 6 0 0.337330 10.494434 0.043745 30 6 0 -0.781226 10.861124 0.785600 31 6 0 -0.893295 10.436209 2.099749 32 1 0 3.996167 11.881746 6.090249 33 1 0 0.807136 12.628781 3.520616 34 1 0 0.900369 7.982360 5.329519 35 1 0 -2.211013 8.978548 4.143418 36 1 0 -2.733786 7.069903 8.960447 37 1 0 -1.020521 6.777263 10.485574 38 1 0 0.631005 5.740857 11.980034 39 1 0 3.191131 4.949423 8.608505 40 1 0 1.514300 5.970399 7.105662 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460212 10.807774 -0.986853 43 1 0 -1.568148 11.472148 0.357354 44 1 0 -0.941388 11.088182 4.835031 45 1 0 -0.252760 10.114978 6.145854 46 1 0 -0.488801 6.497080 3.635189 47 1 0 -2.263934 6.518199 3.637243 48 1 0 -1.370865 7.426654 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926373 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446424 3.885970 5.610343 2.851496 0.000000 6 N 5.936391 5.187844 6.199027 3.087215 1.350480 7 N 7.632555 5.329529 5.677008 4.513099 2.192174 8 N 2.556075 5.270759 7.407016 2.761552 4.383733 9 N 9.349359 12.699857 13.144100 9.012921 10.177780 10 C 7.217040 5.847240 6.185860 4.073117 2.083091 11 C 6.596611 4.021793 5.278195 3.824283 1.345771 12 C 4.088688 3.015638 5.833345 2.422624 1.446184 13 C 4.036795 2.886379 4.882564 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715610 3.808965 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267827 17 C 1.714705 6.345601 9.526642 4.978047 5.926461 18 C 2.543279 6.358553 8.776419 4.073326 5.346278 19 C 8.189045 11.583239 12.244467 7.978234 9.177937 20 C 3.982950 7.642465 9.473311 4.750201 6.058734 21 C 4.699424 8.734044 10.830302 6.072824 7.052412 22 C 6.073968 9.959517 11.626010 6.959845 7.963176 23 C 6.764815 10.225823 11.206180 6.764760 8.010568 24 C 6.297195 9.316570 9.900827 5.608243 7.150718 25 C 4.981851 7.997117 8.964124 4.470315 6.127135 26 C 5.267684 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949385 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716476 31 C 5.610747 1.354533 4.068748 3.687877 3.684014 32 H 8.004071 6.922248 6.827622 4.796023 3.125272 33 H 6.778778 3.415971 5.096018 4.317007 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256437 10.606464 6.041847 6.850011 37 H 4.423624 8.745548 11.361462 6.575283 7.302147 38 H 6.770361 10.821813 12.674748 7.980892 8.810980 39 H 7.122469 9.755553 9.738056 5.796390 7.478910 40 H 4.926279 7.377191 7.954340 3.623179 5.631097 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126434 43 H 7.373270 2.555470 4.509985 5.769250 5.445812 44 H 4.151670 2.316261 6.157922 3.361807 2.072339 45 H 3.496625 3.845488 6.772845 2.721915 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463759 4.389286 6.573072 3.945369 5.962498 48 H 4.611296 3.468072 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450128 6.443613 0.000000 9 N 9.191988 11.285800 7.632634 0.000000 10 C 1.321785 1.358185 5.746825 9.971516 0.000000 11 C 2.203600 1.322266 5.675263 11.354411 2.087132 12 C 2.434560 3.603242 3.376420 10.049538 3.473545 13 C 3.298534 4.421953 2.970837 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172308 10.365026 6.792023 16 C 4.715933 6.436308 1.304995 8.894183 5.989419 17 C 6.035498 8.042898 2.306719 7.760582 7.351299 18 C 5.249692 7.376251 1.378657 6.862565 6.556950 19 C 8.258422 10.409534 6.486787 1.163181 9.122568 20 C 5.640064 7.879839 2.462896 5.393198 6.865537 21 C 6.551574 8.803858 3.732640 4.832384 7.731845 22 C 7.276982 9.528781 4.877846 3.510262 8.350380 23 C 7.204018 9.418907 5.089920 2.592233 8.186519 24 C 6.382752 8.558253 4.252102 3.510965 7.368860 25 C 5.549537 7.751150 2.871181 4.833634 6.668365 26 C 4.025739 4.383102 4.427475 11.346582 4.661252 27 C 4.400383 4.501913 5.182644 11.510867 4.789633 28 C 5.486601 5.080458 6.532143 12.823985 5.637981 29 C 6.179178 5.532201 7.208577 13.916881 6.309568 30 C 5.919122 5.431476 6.690827 13.791371 6.212096 31 C 4.911345 4.876137 5.366191 12.572853 5.437264 32 H 2.101011 2.151116 6.367355 9.677915 1.081925 33 H 3.232455 2.149208 6.169133 12.297772 3.147015 34 H 3.259036 5.052410 1.909167 8.164059 4.405581 35 H 5.086672 6.132217 3.322114 10.948006 6.144752 36 H 6.905430 8.931124 3.350740 7.717313 8.204699 37 H 6.918018 9.122059 4.073494 5.635883 8.121050 38 H 8.106614 10.337678 5.835989 3.492965 9.147539 39 H 6.643687 8.709171 4.891972 3.494596 7.511373 40 H 5.140488 7.238527 2.525342 5.647573 6.237521 41 H 4.191266 4.574254 4.924600 10.701387 4.596524 42 H 7.127213 6.259259 8.281616 14.917957 7.135526 43 H 6.715942 6.098101 7.452817 14.705650 6.979595 44 H 3.262333 3.955779 4.086568 10.979604 4.118018 45 H 2.523954 4.187081 2.766764 9.224329 3.751692 46 H 5.647107 6.983154 2.990329 9.638425 6.682048 47 H 6.642247 7.932049 3.470388 10.546055 7.752098 48 H 6.087270 6.954634 4.179377 11.327151 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454139 2.969518 2.522640 1.504326 2.481264 17 C 7.214219 4.789517 4.817901 3.915590 4.672661 18 C 6.679913 4.387726 4.270431 3.670836 4.346816 19 C 10.391929 8.972296 8.928729 8.920189 9.263472 20 C 7.398478 5.368948 5.283189 4.933639 5.478399 21 C 8.385243 6.411793 6.528675 6.146393 6.769187 22 C 9.267069 7.491983 7.595339 7.344705 7.885269 23 C 9.273079 7.683512 7.629576 7.543539 7.934339 24 C 8.390477 6.839747 6.598443 6.599148 6.872934 25 C 7.412210 5.641175 5.343158 5.237149 5.562521 26 C 3.318750 2.518393 1.525001 2.538000 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414696 4.729557 3.809677 4.770186 4.655597 29 C 4.715141 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400056 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220392 6.637049 7.642809 33 H 1.081057 2.859019 3.599929 4.874422 5.924535 34 H 4.410039 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131561 5.747472 5.877198 4.951753 5.671778 37 H 8.624437 6.564691 6.820886 6.312934 7.046940 38 H 10.102334 8.352766 8.556910 8.275473 8.863715 39 H 8.643033 7.296963 6.939635 7.074879 7.214816 40 H 6.866477 5.154996 4.627422 4.613631 4.791175 41 H 4.043568 3.828277 2.726058 3.862697 3.817681 42 H 5.547869 6.138120 5.438361 6.176545 6.057201 43 H 5.015764 5.080938 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732539 4.178645 46 H 6.089400 4.226982 2.788241 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486885 3.718497 1.402609 26 C 3.865302 6.247971 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731899 9.097777 31 C 4.534173 6.862468 6.616148 11.492463 7.770220 32 H 6.775219 7.952562 7.069773 8.922590 7.168510 33 H 5.731832 7.624303 7.225369 11.305266 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408586 40 H 3.784229 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131444 6.270167 9.754733 6.898843 42 H 7.643389 10.059171 9.630045 13.925763 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380709 5.140481 5.009550 9.886031 6.131315 45 H 2.556097 3.926744 3.539923 8.133369 4.485720 46 H 2.767021 4.796520 4.187921 8.574009 5.084247 47 H 2.690501 4.482196 4.395347 9.435558 5.581936 48 H 3.436352 5.706918 5.403329 10.241738 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036863 9.077973 9.032041 7.923386 6.713092 27 C 8.699041 9.606436 9.360526 8.138308 7.054111 28 C 10.082302 10.989704 10.719049 9.474680 8.415068 29 C 10.847265 11.854344 11.709782 10.519747 9.378712 30 C 10.332479 11.439680 11.458106 10.362622 9.132401 31 C 8.979025 10.110195 10.190366 9.147519 7.885498 32 H 7.943638 8.395270 8.128068 7.365105 6.854923 33 H 9.105234 10.071979 10.136109 9.237144 8.178840 34 H 5.104345 5.999792 5.847218 4.730697 3.536779 35 H 6.804392 8.074368 8.403292 7.546325 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248785 9.041554 8.664539 7.390555 6.407677 42 H 11.924360 12.920350 12.746738 11.536009 10.416949 43 H 11.065015 12.224413 12.325614 11.275710 10.012779 44 H 7.095796 8.254535 8.567900 7.791596 6.555210 45 H 5.426044 6.526877 6.826053 6.107599 4.917589 46 H 6.441027 7.428547 7.307738 6.150727 4.920191 47 H 6.779448 7.936118 8.091525 7.126713 5.814424 48 H 7.832110 8.935127 8.935179 7.822338 6.540122 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629885 5.619042 6.440046 7.202217 7.211411 33 H 3.172094 3.703066 4.116900 4.106675 3.623233 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033282 9.220303 37 H 8.340928 9.144499 10.515090 11.166598 10.527330 38 H 10.056274 10.630391 12.016011 12.851370 12.390596 39 H 8.145713 8.175647 9.457367 10.594641 10.579492 40 H 5.894204 6.118589 7.456576 8.468932 8.314554 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936605 4.994404 4.058953 45 H 3.462984 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653530 4.732293 5.436892 5.220206 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666446 3.192166 3.926551 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117322 4.163051 0.000000 34 H 4.435089 5.036654 4.986989 0.000000 35 H 2.835091 7.123749 4.777166 3.475619 0.000000 36 H 7.860573 8.756948 8.545819 5.217595 5.207686 37 H 9.150199 8.398916 9.278537 5.632671 6.818055 38 H 11.044901 9.150104 10.910375 7.023264 8.942721 39 H 9.441994 7.419353 9.515387 5.019765 8.084183 40 H 7.127351 6.491128 7.595175 2.753104 5.630436 41 H 3.369629 5.282283 4.264288 3.172367 4.523660 42 H 3.390745 7.983844 4.873776 6.933488 6.066398 43 H 2.136478 7.999716 4.121407 6.557029 4.578821 44 H 2.812321 5.156041 2.675532 3.644546 2.557505 45 H 4.109068 4.601950 3.786088 2.558157 3.022578 46 H 4.247108 7.425422 6.268201 2.646999 3.063004 47 H 4.426437 8.600799 6.839904 3.875613 2.512435 48 H 3.062674 7.887859 5.748538 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312342 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763966 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804973 10.087233 7.326276 5.427392 42 H 11.096039 12.249660 13.922750 11.569316 9.486837 43 H 9.734049 11.176883 13.144226 11.544617 9.236362 44 H 6.031444 7.107667 9.061863 8.306694 6.113744 45 H 4.832174 5.528379 7.345177 6.678921 4.606654 46 H 5.807449 6.876700 8.453536 6.377383 4.041533 47 H 5.372303 6.965115 8.864936 7.545345 5.158010 48 H 6.703054 8.112083 9.924217 8.087377 5.702732 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994784 4.537604 0.000000 45 H 4.566656 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391086 6.054791 4.766830 4.410027 47 H 4.896182 6.870494 5.981923 4.905972 4.824393 48 H 3.557189 5.128729 4.539437 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845312094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000015 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3123 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3135 1506. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000042 0.000000636 0.000000231 2 9 0.000000359 0.000001032 0.000000668 3 9 -0.000000345 0.000000414 -0.000000077 4 8 -0.000000128 -0.000000080 0.000000065 5 7 0.000000613 -0.000000103 0.000000464 6 7 0.000000655 -0.000000522 0.000000141 7 7 0.000001016 -0.000000397 0.000000492 8 7 -0.000000170 0.000000050 -0.000000103 9 7 -0.000000369 -0.000002028 -0.000001040 10 6 0.000000851 -0.000000707 0.000000336 11 6 0.000000859 -0.000000201 0.000000441 12 6 0.000000424 0.000000183 0.000000406 13 6 0.000000016 0.000000263 0.000000130 14 6 -0.000000126 0.000000663 0.000000148 15 6 -0.000000577 0.000000777 -0.000000101 16 6 -0.000000148 0.000000441 0.000000082 17 6 -0.000000065 0.000000170 0.000000090 18 6 -0.000000159 -0.000000090 -0.000000164 19 6 -0.000000632 -0.000001515 -0.000001165 20 6 -0.000000208 -0.000000502 -0.000000352 21 6 -0.000000063 -0.000000706 -0.000000225 22 6 -0.000000020 -0.000001120 -0.000000547 23 6 -0.000000214 -0.000001331 -0.000000680 24 6 -0.000000425 -0.000001124 -0.000000562 25 6 -0.000000327 -0.000000725 -0.000000555 26 6 -0.000000062 0.000000565 0.000000159 27 6 -0.000000170 0.000000392 0.000000030 28 6 -0.000000190 0.000000574 0.000000103 29 6 -0.000000070 0.000000923 0.000000323 30 6 0.000000102 0.000001092 0.000000524 31 6 0.000000156 0.000000861 0.000000489 32 1 0.000000911 -0.000001030 0.000000202 33 1 0.000000843 0.000000217 0.000000632 34 1 -0.000000169 -0.000000066 -0.000000214 35 1 -0.000000003 0.000000877 0.000000330 36 1 -0.000000023 0.000000187 0.000000068 37 1 0.000000059 -0.000000529 -0.000000166 38 1 -0.000000057 -0.000001197 -0.000000543 39 1 -0.000000611 -0.000001236 -0.000000921 40 1 -0.000000477 -0.000000570 -0.000000564 41 1 -0.000000293 0.000000122 -0.000000160 42 1 -0.000000088 0.000001081 0.000000366 43 1 0.000000224 0.000001365 0.000000697 44 1 0.000000586 0.000000444 0.000000569 45 1 0.000000474 0.000000007 0.000000306 46 1 -0.000000708 0.000000520 -0.000000261 47 1 -0.000000697 0.000000980 -0.000000075 48 1 -0.000000597 0.000000946 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002028 RMS 0.000000585 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 0.000000044 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -1.82D-12 DEPred=-6.25D-12 R= 2.91D-01 Trust test= 2.91D-01 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.11675529D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 -0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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 0.000022 0.000004 NO Predicted change in Energy=-1.118866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979011 6.698546 2 9 0 -1.994854 10.816560 2.790160 3 9 0 2.389845 9.347506 -0.042774 4 8 0 1.083860 8.428611 4.478997 5 7 0 1.111224 11.213433 5.091373 6 7 0 2.123733 10.940277 5.942259 7 7 0 2.684237 12.647485 4.567204 8 7 0 -0.489078 7.380170 6.492154 9 7 0 3.766021 4.200582 11.973164 10 6 0 3.039606 11.825011 5.587946 11 6 0 1.462994 12.228893 4.281312 12 6 0 -0.109882 10.438929 5.113589 13 6 0 -0.053388 9.196324 4.181820 14 6 0 -1.352374 8.343997 4.379157 15 6 0 -1.368982 7.118758 3.455547 16 6 0 -1.474969 7.895327 5.809773 17 6 0 -2.183590 7.277625 8.053905 18 6 0 -0.863878 7.030634 7.772016 19 6 0 2.981160 4.682670 11.262830 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110442 6.363666 10.063706 22 6 0 0.820120 5.787950 10.913041 23 6 0 2.016452 5.274528 10.390344 24 6 0 2.266089 5.346449 9.012747 25 6 0 1.325737 5.921567 8.172212 26 6 0 0.070942 9.646302 2.730031 27 6 0 1.187488 9.285897 1.973621 28 6 0 1.301706 9.710963 0.658681 29 6 0 0.337320 10.494427 0.043739 30 6 0 -0.781233 10.861121 0.785596 31 6 0 -0.893299 10.436210 2.099747 32 1 0 3.996161 11.881738 6.090288 33 1 0 0.807183 12.628752 3.520583 34 1 0 0.900366 7.982368 5.329521 35 1 0 -2.211015 8.978555 4.143422 36 1 0 -2.733788 7.069899 8.960447 37 1 0 -1.020548 6.777206 10.485570 38 1 0 0.630981 5.740802 11.980027 39 1 0 3.191160 4.949484 8.608511 40 1 0 1.514329 5.970458 7.105670 41 1 0 1.960581 8.673582 2.420552 42 1 0 0.460199 10.807765 -0.986860 43 1 0 -1.568155 11.472146 0.357350 44 1 0 -0.941383 11.088194 4.835019 45 1 0 -0.252768 10.114989 6.145848 46 1 0 -0.488808 6.497084 3.635191 47 1 0 -2.263941 6.518206 3.637250 48 1 0 -1.370874 7.426658 2.407123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926376 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446428 3.885977 5.610350 2.851489 0.000000 6 N 5.936382 5.187851 6.199060 3.087221 1.350480 7 N 7.632561 5.329546 5.677008 4.513079 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383726 9 N 9.349360 12.699859 13.144103 9.012922 10.177773 10 C 7.217034 5.847254 6.185890 4.073113 2.083091 11 C 6.596623 4.021807 5.278178 3.824260 1.345771 12 C 4.088695 3.015634 5.833346 2.422623 1.446184 13 C 4.036798 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879175 2.439746 3.848406 15 C 3.715605 3.808963 5.597709 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267825 17 C 1.714705 6.345605 9.526643 4.978048 5.926464 18 C 2.543279 6.358556 8.776420 4.073327 5.346277 19 C 8.189046 11.583241 12.244470 7.978234 9.177931 20 C 3.982950 7.642467 9.473313 4.750202 6.058732 21 C 4.699424 8.734057 10.830313 6.072835 7.052432 22 C 6.073968 9.959528 11.626021 6.959854 7.963192 23 C 6.764816 10.225825 11.206182 6.764761 8.010563 24 C 6.297197 9.316563 9.900820 5.608233 7.150692 25 C 4.981853 7.997110 8.964116 4.470303 6.127106 26 C 5.267685 2.375001 3.626988 2.359588 3.018944 27 C 6.424919 3.624495 2.348469 2.650016 3.666278 28 C 7.595266 4.078340 1.344689 4.035678 4.684278 29 C 7.843591 3.617407 2.352822 4.949387 5.156986 30 C 6.931107 2.343744 3.610120 4.799675 4.716485 31 C 5.610749 1.354533 4.068748 3.687878 3.684022 32 H 8.004060 6.922262 6.827666 4.796023 3.125272 33 H 6.778800 3.415987 5.095970 4.316977 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246684 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256441 10.606465 6.041848 6.850016 37 H 4.423623 8.745570 11.361481 6.575301 7.302186 38 H 6.770360 10.821829 12.674764 7.980906 8.811008 39 H 7.122470 9.755539 9.738041 5.796372 7.478867 40 H 4.926282 7.377174 7.954321 3.623152 5.631046 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993740 6.126444 43 H 7.373271 2.555470 4.509985 5.769251 5.445822 44 H 4.151688 2.316255 6.157917 3.361806 2.072341 45 H 3.496627 3.845479 6.772849 2.721918 2.044253 46 H 4.208788 4.651894 5.471652 2.629846 5.188884 47 H 3.463751 4.389284 6.573069 3.945371 5.962497 48 H 4.611292 3.468069 4.882076 3.364861 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450115 6.443599 0.000000 9 N 9.191975 11.285773 7.632635 0.000000 10 C 1.321785 1.358185 5.746809 9.971490 0.000000 11 C 2.203600 1.322266 5.675255 11.354395 2.087132 12 C 2.434559 3.603242 3.376424 10.049545 3.473545 13 C 3.298541 4.421948 2.970838 10.012510 4.295789 14 C 4.611646 5.903355 2.477701 10.051607 5.733072 15 C 5.743414 6.944868 3.172310 10.365028 6.792024 16 C 4.715924 6.436302 1.304995 8.894184 5.989409 17 C 6.035487 8.042899 2.306719 7.760583 7.351289 18 C 5.249680 7.376242 1.378657 6.862565 6.556935 19 C 8.258408 10.409509 6.486788 1.163181 9.122542 20 C 5.640050 7.879826 2.462897 5.393198 6.865519 21 C 6.551582 8.803871 3.732644 4.832384 7.731851 22 C 7.276988 9.528789 4.877848 3.510261 8.350381 23 C 7.204005 9.418885 5.089921 2.592233 8.186495 24 C 6.382717 8.558203 4.252100 3.510965 7.368810 25 C 5.549499 7.751102 2.871179 4.833633 6.668315 26 C 4.025758 4.383105 4.427476 11.346584 4.661268 27 C 4.400410 4.501911 5.182645 11.510870 4.789654 28 C 5.486632 5.080463 6.532144 12.823988 5.638009 29 C 6.179206 5.532215 7.208577 13.916884 6.309598 30 C 5.919144 5.431495 6.690828 13.791373 6.212122 31 C 4.911361 4.876151 5.366192 12.572855 5.437283 32 H 2.101011 2.151116 6.367336 9.677879 1.081925 33 H 3.232455 2.149209 6.169127 12.297760 3.147015 34 H 3.259033 5.052389 1.909166 8.164060 4.405569 35 H 5.086670 6.132221 3.322114 10.948007 6.144753 36 H 6.905418 8.931128 3.350740 7.717315 8.204690 37 H 6.918045 9.122098 4.073499 5.635882 8.121078 38 H 8.106632 10.337702 5.835992 3.492965 9.147555 39 H 6.643636 8.709097 4.891969 3.494597 7.511302 40 H 5.140428 7.238452 2.525337 5.647573 6.237448 41 H 4.191294 4.574243 4.924600 10.701390 4.596541 42 H 7.127243 6.259276 8.281617 14.917960 7.135559 43 H 6.715961 6.098125 7.452818 14.705652 6.979621 44 H 3.262330 3.955784 4.086578 10.979616 4.118018 45 H 2.523947 4.187082 2.766768 9.224342 3.751687 46 H 5.647114 6.983143 2.990331 9.638427 6.682048 47 H 6.642248 7.932045 3.470389 10.546055 7.752097 48 H 6.087281 6.954632 4.179379 11.327153 6.993961 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392018 1.554173 0.000000 14 C 4.798779 2.543996 1.566131 0.000000 15 C 5.900462 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214228 4.789527 4.817905 3.915590 4.672657 18 C 6.679913 4.387735 4.270434 3.670837 4.346814 19 C 10.391916 8.972303 8.928732 8.920191 9.263473 20 C 7.398474 5.368957 5.283193 4.933640 5.478399 21 C 8.385265 6.411819 6.528689 6.146398 6.769184 22 C 9.267085 7.492006 7.595351 7.344709 7.885266 23 C 9.273067 7.683520 7.629580 7.543540 7.934340 24 C 8.390439 6.839739 6.598437 6.599146 6.872939 25 C 7.412172 5.641164 5.343149 5.237147 5.562526 26 C 3.318743 2.518393 1.525001 2.537999 2.998038 27 C 3.750008 3.587764 2.534549 3.622799 3.664442 28 C 4.414684 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093824 30 C 4.373486 4.400055 3.851707 4.424454 4.634584 31 C 3.677643 3.114000 2.564722 3.127909 3.615239 32 H 3.132068 4.460406 5.220397 6.637048 7.642813 33 H 1.081057 2.859021 3.599914 4.874418 5.924521 34 H 4.410018 2.664942 1.923682 2.471600 3.067171 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131574 5.747483 5.877201 4.951752 5.671772 37 H 8.624482 6.564732 6.820908 6.312941 7.046934 38 H 10.102365 8.352798 8.556928 8.275479 8.863710 39 H 8.642974 7.296942 6.939621 7.074876 7.214824 40 H 6.866414 5.154967 4.627401 4.613626 4.791186 41 H 4.043545 3.828279 2.726059 3.862697 3.817680 42 H 5.547868 6.138120 5.438361 6.176545 6.057199 43 H 5.015776 5.080936 4.701112 5.099686 5.347007 44 H 2.718237 1.091119 2.189607 2.812000 4.224004 45 H 3.299837 1.091289 2.177408 2.732534 4.178643 46 H 6.089387 4.226983 2.788241 2.170327 1.092454 47 H 6.849584 4.710798 3.515027 2.171380 1.092991 48 H 5.882589 4.241325 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028624 2.502870 3.717748 1.403200 22 C 5.979282 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161826 3.764075 2.486885 3.718496 1.402609 26 C 3.865303 6.247974 5.756493 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521234 7.366524 28 C 6.127006 8.529816 7.904014 11.855474 8.746311 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224133 7.968031 12.731901 9.097780 31 C 4.534173 6.862471 6.616150 11.492465 7.770223 32 H 6.775207 7.952545 7.069752 8.922556 7.168484 33 H 5.731834 7.624322 7.225375 11.305255 8.091920 34 H 2.424962 4.174891 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829055 2.741547 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675323 3.408084 39 H 6.187382 5.883516 4.634031 2.675948 3.408586 40 H 3.784227 4.035150 2.687723 4.592600 2.152538 41 H 4.888303 7.131446 6.270168 9.754735 6.898845 42 H 7.643389 10.059172 9.630046 13.925765 10.617331 43 H 6.521598 8.786906 8.671811 13.628013 9.876390 44 H 3.380720 5.140501 5.009566 9.886043 6.131330 45 H 2.556095 3.926753 3.539932 8.133381 4.485732 46 H 2.767021 4.796515 4.187920 8.574011 5.084246 47 H 2.690501 4.482189 4.395344 9.435558 5.581934 48 H 3.436352 5.706914 5.403328 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428346 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036876 9.077984 9.032043 7.923379 6.713084 27 C 8.699054 9.606447 9.360528 8.138300 7.054102 28 C 10.082313 10.989715 10.719052 9.474673 8.415060 29 C 10.847277 11.854355 11.709785 10.519740 9.378704 30 C 10.332492 11.439691 11.458108 10.362615 9.132393 31 C 8.979038 10.110207 10.190369 9.147512 7.885490 32 H 7.943636 8.395263 8.128035 7.365047 6.854867 33 H 9.105262 10.071999 10.136102 9.237110 8.178806 34 H 5.104355 5.999801 5.847220 4.730690 3.536769 35 H 6.804397 8.074372 8.403293 7.546323 6.171300 36 H 2.932215 4.252796 5.275674 5.288836 4.291820 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410841 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148280 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248797 9.041565 8.664542 7.390548 6.407668 42 H 11.924372 12.920361 12.746741 11.536002 10.416942 43 H 11.065028 12.224424 12.325617 11.275704 10.012772 44 H 7.095829 8.254564 8.567913 7.791593 6.555206 45 H 5.426075 6.526905 6.826066 6.107596 4.917582 46 H 6.441022 7.428544 7.307740 6.150734 4.920198 47 H 6.779438 7.936110 8.091525 7.126722 5.814434 48 H 7.832107 8.935125 8.935181 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629906 5.619073 6.440085 7.202256 7.211443 33 H 3.172070 3.703026 4.116859 4.106647 3.623222 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106498 36 H 7.302221 8.312809 9.601028 10.033283 9.220305 37 H 8.340949 9.144519 10.515110 11.166618 10.527351 38 H 10.056291 10.630407 12.016027 12.851387 12.390613 39 H 8.145698 8.175632 9.457352 10.594627 10.579478 40 H 5.894184 6.118569 7.456557 8.468914 8.314537 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995993 4.936599 4.994397 4.058945 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324185 3.653527 4.732290 5.436889 5.220203 47 H 4.007456 4.726535 5.637322 5.957366 5.402894 48 H 2.666444 3.192164 3.926548 4.232578 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474627 0.000000 33 H 3.117315 4.163051 0.000000 34 H 4.435089 5.036645 4.986965 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860576 8.756929 8.545843 5.217595 5.207685 37 H 9.150220 8.398935 9.278590 5.632688 6.818064 38 H 11.044918 9.150112 10.910412 7.023277 8.942726 39 H 9.441980 7.419273 9.515331 5.019752 8.084178 40 H 7.127333 6.491049 7.595115 2.753078 5.630430 41 H 3.369629 5.282312 4.264242 3.172370 4.523660 42 H 3.390745 7.983888 4.873749 6.933489 6.066398 43 H 2.136478 7.999747 4.121408 6.557029 4.578821 44 H 2.812314 5.156040 2.675545 3.644547 2.557509 45 H 4.109063 4.601944 3.786095 2.558160 3.022569 46 H 4.247106 7.425425 6.268179 2.647003 3.063004 47 H 4.426435 8.600799 6.839896 3.875615 2.512435 48 H 3.062672 7.887871 5.748522 3.742694 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312328 0.000000 38 H 4.712327 2.456640 0.000000 39 H 6.302779 4.960080 4.306718 0.000000 40 H 4.763975 4.301182 4.959072 2.472385 0.000000 41 H 8.208479 8.804992 10.087249 7.326260 5.427371 42 H 11.096040 12.249680 13.922766 11.569302 9.486820 43 H 9.734051 11.176903 13.144242 11.544603 9.236346 44 H 6.031465 7.107715 9.061902 8.306679 6.113722 45 H 4.832184 5.528424 7.345214 6.678907 4.606629 46 H 5.807443 6.876693 8.453530 6.377394 4.041548 47 H 5.372294 6.965098 8.864922 7.545360 5.158031 48 H 6.703049 8.112079 9.924214 8.087383 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481227 5.994777 4.537596 0.000000 45 H 4.566662 7.201651 6.089238 1.771889 0.000000 46 H 3.494567 6.391082 6.054789 4.766834 4.410028 47 H 4.896180 6.870491 5.981921 4.905976 4.824389 48 H 3.557189 5.128726 4.539434 4.414294 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845117078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000023 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3295. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2849 2421. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3295. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2413 72. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000072 0.000000615 0.000000286 2 9 0.000000246 0.000001076 0.000000608 3 9 -0.000000382 0.000000428 -0.000000065 4 8 -0.000000122 0.000000036 -0.000000277 5 7 0.000000603 -0.000000227 0.000000263 6 7 0.000000728 -0.000000518 0.000000350 7 7 0.000000915 -0.000000512 0.000000431 8 7 -0.000000211 0.000000028 -0.000000156 9 7 -0.000000480 -0.000001962 -0.000001148 10 6 0.000000843 -0.000000725 0.000000221 11 6 0.000000856 0.000000071 0.000000657 12 6 0.000000489 0.000000128 0.000000336 13 6 0.000000085 0.000000399 0.000000192 14 6 -0.000000188 0.000000568 0.000000155 15 6 -0.000000550 0.000000777 -0.000000023 16 6 -0.000000065 0.000000339 0.000000077 17 6 -0.000000060 0.000000231 -0.000000012 18 6 -0.000000148 -0.000000089 -0.000000074 19 6 -0.000000191 -0.000001783 -0.000000766 20 6 -0.000000193 -0.000000492 -0.000000303 21 6 -0.000000099 -0.000000644 -0.000000410 22 6 -0.000000183 -0.000001025 -0.000000523 23 6 -0.000000387 -0.000001242 -0.000000720 24 6 -0.000000479 -0.000001079 -0.000000888 25 6 -0.000000399 -0.000000730 -0.000000556 26 6 0.000000057 0.000000509 0.000000289 27 6 -0.000000145 0.000000363 0.000000035 28 6 -0.000000203 0.000000576 0.000000108 29 6 -0.000000048 0.000000938 0.000000355 30 6 0.000000134 0.000001077 0.000000497 31 6 0.000000123 0.000000923 0.000000409 32 1 0.000000914 -0.000001053 0.000000176 33 1 0.000000830 0.000000211 0.000000656 34 1 -0.000000139 -0.000000189 -0.000000068 35 1 -0.000000039 0.000000881 0.000000348 36 1 0.000000024 0.000000176 0.000000072 37 1 0.000000088 -0.000000498 -0.000000160 38 1 -0.000000023 -0.000001188 -0.000000479 39 1 -0.000000566 -0.000001293 -0.000000903 40 1 -0.000000495 -0.000000587 -0.000000563 41 1 -0.000000261 0.000000092 -0.000000124 42 1 -0.000000082 0.000001063 0.000000395 43 1 0.000000220 0.000001355 0.000000714 44 1 0.000000586 0.000000433 0.000000563 45 1 0.000000481 0.000000067 0.000000371 46 1 -0.000000705 0.000000528 -0.000000263 47 1 -0.000000708 0.000000970 -0.000000073 48 1 -0.000000596 0.000000976 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001962 RMS 0.000000586 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 0.000000041 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= -7.41D-11 DEPred=-1.12D-11 R= 6.62D+00 Trust test= 6.62D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.84994728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726739D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.008252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979009 6.698544 2 9 0 -1.994852 10.816557 2.790160 3 9 0 2.389857 9.347515 -0.042766 4 8 0 1.083861 8.428605 4.478996 5 7 0 1.111219 11.213434 5.091373 6 7 0 2.123745 10.940271 5.942237 7 7 0 2.684211 12.647509 4.567203 8 7 0 -0.489079 7.380162 6.492151 9 7 0 3.766017 4.200579 11.973165 10 6 0 3.039604 11.825019 5.587925 11 6 0 1.462966 12.228912 4.281325 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474970 7.895319 5.809770 17 6 0 -2.183590 7.277625 8.053904 18 6 0 -0.863879 7.030631 7.772014 19 6 0 2.981157 4.682667 11.262831 20 6 0 0.123824 6.434240 8.682000 21 6 0 -0.110430 6.363694 10.063709 22 6 0 0.820131 5.787978 10.913044 23 6 0 2.016449 5.274526 10.390344 24 6 0 2.266073 5.346417 9.012743 25 6 0 1.325721 5.921536 8.172208 26 6 0 0.070945 9.646302 2.730035 27 6 0 1.187494 9.285900 1.973626 28 6 0 1.301715 9.710969 0.658688 29 6 0 0.337330 10.494434 0.043745 30 6 0 -0.781226 10.861124 0.785600 31 6 0 -0.893295 10.436210 2.099749 32 1 0 3.996167 11.881743 6.090251 33 1 0 0.807138 12.628780 3.520615 34 1 0 0.900368 7.982360 5.329519 35 1 0 -2.211014 8.978549 4.143419 36 1 0 -2.733786 7.069901 8.960447 37 1 0 -1.020524 6.777259 10.485574 38 1 0 0.631003 5.740854 11.980033 39 1 0 3.191133 4.949429 8.608505 40 1 0 1.514302 5.970404 7.105662 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460211 10.807774 -0.986853 43 1 0 -1.568148 11.472149 0.357354 44 1 0 -0.941387 11.088182 4.835031 45 1 0 -0.252761 10.114978 6.145854 46 1 0 -0.488803 6.497080 3.635188 47 1 0 -2.263936 6.518200 3.637243 48 1 0 -1.370867 7.426655 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446425 3.885971 5.610343 2.851496 0.000000 6 N 5.936392 5.187845 6.199028 3.087215 1.350480 7 N 7.632557 5.329530 5.677007 4.513098 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383732 9 N 9.349359 12.699857 13.144100 9.012920 10.177777 10 C 7.217041 5.847241 6.185860 4.073117 2.083091 11 C 6.596613 4.021794 5.278194 3.824282 1.345771 12 C 4.088689 3.015638 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882564 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715609 3.808964 5.597711 2.963036 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267827 17 C 1.714705 6.345602 9.526643 4.978048 5.926461 18 C 2.543279 6.358554 8.776419 4.073326 5.346278 19 C 8.189045 11.583239 12.244467 7.978233 9.177934 20 C 3.982950 7.642465 9.473311 4.750201 6.058733 21 C 4.699424 8.734045 10.830302 6.072825 7.052412 22 C 6.073968 9.959517 11.626011 6.959845 7.963176 23 C 6.764815 10.225822 11.206180 6.764760 8.010566 24 C 6.297195 9.316569 9.900826 5.608241 7.150715 25 C 4.981852 7.997117 8.964123 4.470314 6.127131 26 C 5.267684 2.375002 3.626988 2.359587 3.018939 27 C 6.424919 3.624495 2.348469 2.650014 3.666272 28 C 7.595266 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949385 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716477 31 C 5.610747 1.354533 4.068748 3.687877 3.684015 32 H 8.004072 6.922249 6.827623 4.796023 3.125272 33 H 6.778780 3.415972 5.096016 4.317006 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606464 6.041847 6.850012 37 H 4.423624 8.745550 11.361463 6.575284 7.302149 38 H 6.770361 10.821813 12.674749 7.980892 8.810981 39 H 7.122469 9.755551 9.738054 5.796388 7.478905 40 H 4.926279 7.377189 7.954338 3.623176 5.631092 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126435 43 H 7.373270 2.555470 4.509984 5.769250 5.445813 44 H 4.151672 2.316261 6.157922 3.361807 2.072339 45 H 3.496626 3.845488 6.772845 2.721916 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389286 6.573072 3.945369 5.962498 48 H 4.611296 3.468071 4.882078 3.364858 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450126 6.443612 0.000000 9 N 9.191985 11.285796 7.632634 0.000000 10 C 1.321785 1.358185 5.746824 9.971512 0.000000 11 C 2.203600 1.322266 5.675263 11.354407 2.087132 12 C 2.434560 3.603242 3.376420 10.049537 3.473545 13 C 3.298534 4.421953 2.970837 10.012506 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172308 10.365027 6.792023 16 C 4.715933 6.436308 1.304995 8.894183 5.989418 17 C 6.035498 8.042898 2.306719 7.760582 7.351299 18 C 5.249691 7.376250 1.378657 6.862565 6.556949 19 C 8.258419 10.409530 6.486787 1.163181 9.122564 20 C 5.640062 7.879838 2.462896 5.393198 6.865535 21 C 6.551574 8.803858 3.732641 4.832384 7.731845 22 C 7.276981 9.528781 4.877846 3.510261 8.350379 23 C 7.204015 9.418904 5.089920 2.592233 8.186516 24 C 6.382747 8.558248 4.252102 3.510965 7.368854 25 C 5.549532 7.751146 2.871181 4.833634 6.668360 26 C 4.025740 4.383102 4.427475 11.346581 4.661253 27 C 4.400384 4.501912 5.182644 11.510867 4.789633 28 C 5.486603 5.080458 6.532143 12.823984 5.637982 29 C 6.179179 5.532201 7.208577 13.916880 6.309569 30 C 5.919124 5.431477 6.690827 13.791370 6.212098 31 C 4.911346 4.876138 5.366191 12.572852 5.437265 32 H 2.101011 2.151116 6.367354 9.677909 1.081925 33 H 3.232455 2.149208 6.169132 12.297769 3.147015 34 H 3.259035 5.052409 1.909167 8.164058 4.405580 35 H 5.086672 6.132217 3.322114 10.948005 6.144752 36 H 6.905430 8.931125 3.350740 7.717313 8.204699 37 H 6.918020 9.122061 4.073494 5.635883 8.121052 38 H 8.106614 10.337678 5.835989 3.492965 9.147539 39 H 6.643681 8.709164 4.891971 3.494596 7.511365 40 H 5.140482 7.238521 2.525342 5.647573 6.237514 41 H 4.191267 4.574253 4.924599 10.701387 4.596524 42 H 7.127215 6.259260 8.281616 14.917957 7.135528 43 H 6.715943 6.098102 7.452817 14.705649 6.979596 44 H 3.262333 3.955780 4.086568 10.979604 4.118018 45 H 2.523954 4.187081 2.766764 9.224329 3.751692 46 H 5.647107 6.983154 2.990329 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087271 6.954634 4.179377 11.327152 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969518 2.522641 1.504326 2.481264 17 C 7.214220 4.789518 4.817901 3.915590 4.672661 18 C 6.679913 4.387727 4.270431 3.670836 4.346816 19 C 10.391927 8.972295 8.928729 8.920189 9.263472 20 C 7.398477 5.368948 5.283189 4.933639 5.478400 21 C 8.385244 6.411794 6.528676 6.146394 6.769188 22 C 9.267069 7.491983 7.595339 7.344705 7.885270 23 C 9.273076 7.683511 7.629576 7.543539 7.934339 24 C 8.390473 6.839745 6.598442 6.599147 6.872935 25 C 7.412206 5.641173 5.343156 5.237149 5.562522 26 C 3.318750 2.518393 1.525001 2.538000 2.998040 27 C 3.750024 3.587763 2.534549 3.622800 3.664444 28 C 4.414696 4.729557 3.809677 4.770186 4.655596 29 C 4.715141 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400056 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220392 6.637049 7.642809 33 H 1.081057 2.859019 3.599929 4.874422 5.924534 34 H 4.410038 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131562 5.747473 5.877198 4.951753 5.671777 37 H 8.624439 6.564693 6.820887 6.312934 7.046940 38 H 10.102335 8.352767 8.556911 8.275474 8.863716 39 H 8.643028 7.296960 6.939633 7.074879 7.214817 40 H 6.866472 5.154993 4.627420 4.613630 4.791176 41 H 4.043567 3.828277 2.726058 3.862697 3.817681 42 H 5.547869 6.138120 5.438361 6.176545 6.057201 43 H 5.015765 5.080938 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732539 4.178645 46 H 6.089400 4.226982 2.788240 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486885 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291531 6.763581 27 C 4.872210 7.236515 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855471 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731898 9.097777 31 C 4.534173 6.862469 6.616148 11.492463 7.770220 32 H 6.775219 7.952562 7.069771 8.922586 7.168508 33 H 5.731832 7.624305 7.225369 11.305263 8.091918 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408585 40 H 3.784228 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131444 6.270167 9.754732 6.898843 42 H 7.643389 10.059171 9.630045 13.925762 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380710 5.140482 5.009551 9.886030 6.131315 45 H 2.556097 3.926745 3.539923 8.133368 4.485720 46 H 2.767021 4.796520 4.187921 8.574010 5.084248 47 H 2.690501 4.482196 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077973 9.032040 7.923384 6.713091 27 C 8.699042 9.606436 9.360525 8.138306 7.054110 28 C 10.082302 10.989705 10.719049 9.474679 8.415067 29 C 10.847265 11.854345 11.709782 10.519746 9.378711 30 C 10.332480 11.439680 11.458105 10.362621 9.132400 31 C 8.979026 10.110196 10.190366 9.147518 7.885497 32 H 7.943637 8.395268 8.128063 7.365099 6.854918 33 H 9.105235 10.071979 10.136107 9.237141 8.178836 34 H 5.104346 5.999792 5.847218 4.730696 3.536778 35 H 6.804392 8.074368 8.403291 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041554 8.664539 7.390554 6.407676 42 H 11.924361 12.920350 12.746738 11.536008 10.416948 43 H 11.065016 12.224413 12.325614 11.275709 10.012778 44 H 7.095798 8.254536 8.567900 7.791595 6.555209 45 H 5.426046 6.526878 6.826052 6.107598 4.917588 46 H 6.441027 7.428548 7.307740 6.150729 4.920192 47 H 6.779448 7.936118 8.091526 7.126714 5.814426 48 H 7.832110 8.935127 8.935180 7.822339 6.540123 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629886 5.619043 6.440047 7.202218 7.211412 33 H 3.172093 3.703065 4.116898 4.106675 3.623233 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106498 36 H 7.302219 8.312807 9.601027 10.033282 9.220303 37 H 8.340929 9.144500 10.515091 11.166599 10.527332 38 H 10.056275 10.630391 12.016011 12.851371 12.390597 39 H 8.145711 8.175645 9.457366 10.594640 10.579491 40 H 5.894202 6.118587 7.456574 8.468930 8.314552 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994404 4.058952 45 H 3.462985 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653529 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192166 3.926551 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474605 0.000000 33 H 3.117322 4.163051 0.000000 34 H 4.435089 5.036653 4.986988 0.000000 35 H 2.835091 7.123749 4.777166 3.475619 0.000000 36 H 7.860574 8.756948 8.545821 5.217595 5.207686 37 H 9.150200 8.398918 9.278540 5.632672 6.818055 38 H 11.044902 9.150103 10.910376 7.023265 8.942721 39 H 9.441992 7.419344 9.515382 5.019764 8.084182 40 H 7.127349 6.491121 7.595170 2.753101 5.630435 41 H 3.369629 5.282284 4.264287 3.172367 4.523660 42 H 3.390745 7.983846 4.873776 6.933488 6.066399 43 H 2.136478 7.999717 4.121408 6.557029 4.578821 44 H 2.812320 5.156041 2.675532 3.644546 2.557505 45 H 4.109067 4.601950 3.786088 2.558157 3.022577 46 H 4.247108 7.425421 6.268200 2.647000 3.063004 47 H 4.426437 8.600798 6.839904 3.875614 2.512435 48 H 3.062674 7.887860 5.748538 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312341 0.000000 38 H 4.712332 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763967 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804974 10.087234 7.326274 5.427390 42 H 11.096039 12.249661 13.922750 11.569315 9.486836 43 H 9.734049 11.176884 13.144226 11.544615 9.236361 44 H 6.031446 7.107669 9.061865 8.306692 6.113741 45 H 4.832175 5.528381 7.345179 6.678919 4.606651 46 H 5.807448 6.876700 8.453537 6.377385 4.041535 47 H 5.372303 6.965115 8.864936 7.545347 5.158013 48 H 6.703054 8.112083 9.924217 8.087378 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994784 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494568 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824393 48 H 3.557189 5.128729 4.539436 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845576656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000022 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 501. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1361 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 501. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1361 253. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000006 0.000000661 0.000000192 2 9 0.000000393 0.000001021 0.000000643 3 9 -0.000000314 0.000000405 -0.000000103 4 8 -0.000000161 -0.000000077 0.000000104 5 7 0.000000799 -0.000000121 0.000000610 6 7 0.000000474 -0.000000462 -0.000000056 7 7 0.000001169 -0.000000277 0.000000480 8 7 -0.000000266 0.000000082 -0.000000096 9 7 -0.000000432 -0.000001988 -0.000001098 10 6 0.000000853 -0.000000800 0.000000439 11 6 0.000000598 -0.000000372 0.000000420 12 6 0.000000480 0.000000287 0.000000429 13 6 -0.000000008 0.000000269 0.000000086 14 6 -0.000000150 0.000000671 0.000000146 15 6 -0.000000576 0.000000778 -0.000000110 16 6 -0.000000029 0.000000407 0.000000141 17 6 -0.000000056 0.000000158 0.000000139 18 6 -0.000000063 -0.000000082 -0.000000288 19 6 -0.000000356 -0.000001688 -0.000000910 20 6 -0.000000210 -0.000000514 -0.000000346 21 6 -0.000000072 -0.000000695 -0.000000263 22 6 -0.000000176 -0.000001054 -0.000000487 23 6 -0.000000314 -0.000001268 -0.000000792 24 6 -0.000000404 -0.000001106 -0.000000724 25 6 -0.000000382 -0.000000695 -0.000000567 26 6 -0.000000040 0.000000562 0.000000114 27 6 -0.000000253 0.000000415 0.000000102 28 6 -0.000000167 0.000000547 0.000000149 29 6 -0.000000076 0.000000938 0.000000282 30 6 0.000000052 0.000001106 0.000000566 31 6 0.000000196 0.000000811 0.000000564 32 1 0.000000950 -0.000001015 0.000000212 33 1 0.000000854 0.000000241 0.000000615 34 1 -0.000000151 -0.000000055 -0.000000248 35 1 0.000000002 0.000000861 0.000000335 36 1 -0.000000048 0.000000182 0.000000087 37 1 0.000000066 -0.000000539 -0.000000158 38 1 -0.000000041 -0.000001210 -0.000000511 39 1 -0.000000580 -0.000001254 -0.000000910 40 1 -0.000000469 -0.000000577 -0.000000539 41 1 -0.000000294 0.000000127 -0.000000176 42 1 -0.000000085 0.000001087 0.000000345 43 1 0.000000222 0.000001371 0.000000684 44 1 0.000000604 0.000000417 0.000000586 45 1 0.000000474 0.000000010 0.000000263 46 1 -0.000000717 0.000000520 -0.000000265 47 1 -0.000000695 0.000000977 -0.000000078 48 1 -0.000000598 0.000000936 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001988 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000050 Search for a local minimum. Step number 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= 4.64D-11 DEPred=-1.01D-11 R=-4.60D+00 Trust test=-4.60D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.72563819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 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0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09349 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 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3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92767 0.00000 0.00000 -0.00001 -0.00001 0.92765 D31 3.04236 -0.00000 0.00000 -0.00001 -0.00001 3.04234 D32 -1.12670 -0.00000 0.00000 -0.00001 -0.00001 -1.12672 D33 3.05632 0.00000 0.00000 -0.00001 -0.00001 3.05631 D34 -1.11217 -0.00000 0.00000 -0.00001 -0.00001 -1.11218 D35 1.00195 -0.00000 0.00000 -0.00001 -0.00001 1.00194 D36 -1.13998 0.00000 0.00000 -0.00001 -0.00001 -1.13999 D37 0.97471 -0.00000 0.00000 -0.00001 -0.00001 0.97470 D38 3.08883 -0.00000 0.00000 -0.00001 -0.00001 3.08882 D39 -1.05738 -0.00000 0.00000 -0.00000 -0.00000 -1.05738 D40 1.07234 -0.00000 0.00000 -0.00000 -0.00000 1.07234 D41 3.13638 -0.00000 0.00000 -0.00000 -0.00000 3.13638 D42 3.11621 -0.00000 0.00000 -0.00000 -0.00000 3.11621 D43 -1.03726 -0.00000 0.00000 -0.00000 -0.00000 -1.03726 D44 1.02678 -0.00000 0.00000 -0.00000 -0.00000 1.02678 D45 1.00881 0.00000 0.00000 -0.00000 -0.00000 1.00880 D46 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D47 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0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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 0.000024 0.000004 NO Predicted change in Energy=-1.340157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979010 6.698546 2 9 0 -1.994855 10.816561 2.790160 3 9 0 2.389843 9.347505 -0.042775 4 8 0 1.083859 8.428611 4.478996 5 7 0 1.111225 11.213431 5.091374 6 7 0 2.123732 10.940274 5.942263 7 7 0 2.684243 12.647479 4.567206 8 7 0 -0.489078 7.380172 6.492154 9 7 0 3.766023 4.200587 11.973165 10 6 0 3.039608 11.825006 5.587951 11 6 0 1.463000 12.228888 4.281312 12 6 0 -0.109882 10.438930 5.113589 13 6 0 -0.053389 9.196324 4.181820 14 6 0 -1.352375 8.343998 4.379156 15 6 0 -1.368984 7.118759 3.455547 16 6 0 -1.474970 7.895327 5.809773 17 6 0 -2.183590 7.277623 8.053904 18 6 0 -0.863878 7.030634 7.772015 19 6 0 2.981162 4.682674 11.262831 20 6 0 0.123825 6.434243 8.682001 21 6 0 -0.110444 6.363662 10.063705 22 6 0 0.820118 5.787947 10.913040 23 6 0 2.016453 5.274531 10.390344 24 6 0 2.266093 5.346457 9.012748 25 6 0 1.325740 5.921574 8.172213 26 6 0 0.070940 9.646302 2.730031 27 6 0 1.187486 9.285897 1.973620 28 6 0 1.301704 9.710962 0.658680 29 6 0 0.337319 10.494427 0.043738 30 6 0 -0.781234 10.861121 0.785596 31 6 0 -0.893300 10.436210 2.099746 32 1 0 3.996161 11.881731 6.090296 33 1 0 0.807191 12.628747 3.520581 34 1 0 0.900366 7.982369 5.329520 35 1 0 -2.211016 8.978556 4.143423 36 1 0 -2.733788 7.069896 8.960446 37 1 0 -1.020552 6.777197 10.485568 38 1 0 0.630977 5.740795 11.980025 39 1 0 3.191166 4.949496 8.608513 40 1 0 1.514333 5.970468 7.105671 41 1 0 1.960579 8.673581 2.420550 42 1 0 0.460197 10.807764 -0.986861 43 1 0 -1.568156 11.472146 0.357350 44 1 0 -0.941381 11.088197 4.835017 45 1 0 -0.252770 10.114990 6.145847 46 1 0 -0.488810 6.497085 3.635190 47 1 0 -2.263943 6.518207 3.637250 48 1 0 -1.370877 7.426659 2.407122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926377 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795454 0.000000 5 N 5.446430 3.885979 5.610351 2.851487 0.000000 6 N 5.936380 5.187853 6.199065 3.087221 1.350480 7 N 7.632562 5.329551 5.677009 4.513076 2.192174 8 N 2.556075 5.270758 7.407016 2.761550 4.383724 9 N 9.349360 12.699858 13.144103 9.012922 10.177769 10 C 7.217034 5.847257 6.185894 4.073111 2.083091 11 C 6.596626 4.021811 5.278176 3.824256 1.345771 12 C 4.088697 3.015634 5.833346 2.422623 1.446184 13 C 4.036799 2.886377 4.882565 1.403933 2.500467 14 C 2.848636 3.008531 5.879175 2.439746 3.848406 15 C 3.715604 3.808962 5.597709 2.963039 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345605 9.526643 4.978048 5.926465 18 C 2.543279 6.358556 8.776419 4.073327 5.346275 19 C 8.189046 11.583241 12.244470 7.978234 9.177926 20 C 3.982950 7.642467 9.473313 4.750202 6.058729 21 C 4.699424 8.734058 10.830314 6.072837 7.052433 22 C 6.073968 9.959529 11.626022 6.959856 7.963191 23 C 6.764816 10.225825 11.206182 6.764761 8.010559 24 C 6.297197 9.316561 9.900818 5.608232 7.150684 25 C 4.981854 7.997108 8.964114 4.470301 6.127099 26 C 5.267686 2.375001 3.626988 2.359588 3.018945 27 C 6.424919 3.624495 2.348469 2.650016 3.666278 28 C 7.595266 4.078340 1.344689 4.035677 4.684279 29 C 7.843592 3.617407 2.352822 4.949387 5.156988 30 C 6.931108 2.343744 3.610120 4.799675 4.716488 31 C 5.610749 1.354533 4.068748 3.687877 3.684024 32 H 8.004058 6.922266 6.827673 4.796022 3.125272 33 H 6.778805 3.415992 5.095964 4.316972 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246681 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256442 10.606465 6.041848 6.850017 37 H 4.423623 8.745573 11.361483 6.575304 7.302190 38 H 6.770360 10.821831 12.674766 7.980908 8.811010 39 H 7.122471 9.755536 9.738038 5.796369 7.478857 40 H 4.926283 7.377171 7.954318 3.623147 5.631035 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877063 4.504802 2.597535 5.993740 6.126446 43 H 7.373272 2.555470 4.509985 5.769251 5.445825 44 H 4.151693 2.316255 6.157916 3.361806 2.072341 45 H 3.496628 3.845478 6.772849 2.721919 2.044253 46 H 4.208787 4.651894 5.471651 2.629846 5.188883 47 H 3.463749 4.389284 6.573069 3.945371 5.962497 48 H 4.611291 3.468069 4.882076 3.364862 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450111 6.443595 0.000000 9 N 9.191968 11.285763 7.632636 0.000000 10 C 1.321785 1.358185 5.746804 9.971479 0.000000 11 C 2.203600 1.322266 5.675252 11.354388 2.087132 12 C 2.434559 3.603242 3.376423 10.049545 3.473544 13 C 3.298541 4.421947 2.970838 10.012510 4.295789 14 C 4.611645 5.903354 2.477701 10.051608 5.733072 15 C 5.743413 6.944867 3.172310 10.365030 6.792024 16 C 4.715921 6.436301 1.304995 8.894184 5.989407 17 C 6.035484 8.042899 2.306719 7.760583 7.351286 18 C 5.249675 7.376239 1.378657 6.862566 6.556930 19 C 8.258401 10.409499 6.486788 1.163181 9.122532 20 C 5.640045 7.879820 2.462897 5.393198 6.865512 21 C 6.551580 8.803870 3.732644 4.832384 7.731848 22 C 7.276985 9.528785 4.877849 3.510261 8.350376 23 C 7.203998 9.418877 5.089921 2.592233 8.186485 24 C 6.382706 8.558190 4.252100 3.510965 7.368796 25 C 5.549488 7.751090 2.871179 4.833634 6.668302 26 C 4.025761 4.383106 4.427475 11.346584 4.661270 27 C 4.400414 4.501911 5.182645 11.510870 4.789657 28 C 5.486636 5.080464 6.532144 12.823987 5.638014 29 C 6.179210 5.532219 7.208577 13.916884 6.309604 30 C 5.919148 5.431499 6.690827 13.791373 6.212127 31 C 4.911364 4.876154 5.366192 12.572855 5.437287 32 H 2.101011 2.151116 6.367330 9.677865 1.081925 33 H 3.232455 2.149209 6.169126 12.297754 3.147015 34 H 3.259031 5.052384 1.909165 8.164060 4.405565 35 H 5.086669 6.132222 3.322114 10.948007 6.144753 36 H 6.905415 8.931128 3.350740 7.717316 8.204687 37 H 6.918046 9.122101 4.073500 5.635882 8.121079 38 H 8.106631 10.337701 5.835993 3.492965 9.147553 39 H 6.643623 8.709079 4.891968 3.494597 7.511284 40 H 5.140414 7.238437 2.525337 5.647573 6.237431 41 H 4.191297 4.574241 4.924600 10.701390 4.596543 42 H 7.127248 6.259280 8.281617 14.917960 7.135565 43 H 6.715964 6.098130 7.452817 14.705652 6.979627 44 H 3.262329 3.955785 4.086579 10.979616 4.118018 45 H 2.523946 4.187082 2.766767 9.224343 3.751687 46 H 5.647113 6.983141 2.990332 9.638430 6.682047 47 H 6.642247 7.932044 3.470390 10.546058 7.752096 48 H 6.087282 6.954633 4.179379 11.327155 6.993962 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392017 1.554173 0.000000 14 C 4.798779 2.543997 1.566131 0.000000 15 C 5.900461 3.918925 2.564087 1.534452 0.000000 16 C 5.454137 2.969521 2.522641 1.504327 2.481264 17 C 7.214229 4.789529 4.817905 3.915590 4.672656 18 C 6.679911 4.387735 4.270434 3.670837 4.346815 19 C 10.391909 8.972303 8.928732 8.920191 9.263475 20 C 7.398470 5.368957 5.283193 4.933640 5.478400 21 C 8.385265 6.411822 6.528691 6.146398 6.769184 22 C 9.267084 7.492008 7.595352 7.344710 7.885267 23 C 9.273062 7.683519 7.629580 7.543541 7.934341 24 C 8.390430 6.839736 6.598435 6.599146 6.872941 25 C 7.412163 5.641161 5.343147 5.237147 5.562528 26 C 3.318743 2.518393 1.525001 2.537999 2.998038 27 C 3.750006 3.587764 2.534549 3.622799 3.664442 28 C 4.414683 4.729558 3.809677 4.770186 4.655594 29 C 4.715140 5.089838 4.354474 5.125940 5.093824 30 C 4.373489 4.400055 3.851707 4.424454 4.634583 31 C 3.677645 3.114000 2.564722 3.127909 3.615239 32 H 3.132068 4.460406 5.220397 6.637047 7.642812 33 H 1.081057 2.859021 3.599912 4.874419 5.924520 34 H 4.410014 2.664942 1.923682 2.471600 3.067172 35 H 4.907348 2.736545 2.168929 1.093389 2.154307 36 H 8.131576 5.747485 5.877202 4.951752 5.671772 37 H 8.624486 6.564737 6.820911 6.312942 7.046933 38 H 10.102366 8.352802 8.556930 8.275479 8.863710 39 H 8.642961 7.296937 6.939618 7.074876 7.214827 40 H 6.866401 5.154961 4.627397 4.613626 4.791189 41 H 4.043541 3.828279 2.726059 3.862697 3.817680 42 H 5.547869 6.138120 5.438361 6.176545 6.057198 43 H 5.015779 5.080936 4.701112 5.099686 5.347006 44 H 2.718237 1.091119 2.189607 2.812001 4.224005 45 H 3.299837 1.091289 2.177408 2.732534 4.178642 46 H 6.089385 4.226983 2.788241 2.170327 1.092454 47 H 6.849584 4.710798 3.515027 2.171380 1.092991 48 H 5.882589 4.241326 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740420 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028623 2.502870 3.717749 1.403200 22 C 5.979282 4.406365 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944539 3.764650 2.452510 2.425280 25 C 4.161826 3.764075 2.486885 3.718497 1.402609 26 C 3.865303 6.247974 5.756493 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521234 7.366524 28 C 6.127006 8.529816 7.904014 11.855474 8.746311 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224133 7.968031 12.731901 9.097780 31 C 4.534173 6.862472 6.616151 11.492465 7.770223 32 H 6.775204 7.952540 7.069745 8.922543 7.168476 33 H 5.731835 7.624325 7.225375 11.305250 8.091918 34 H 2.424961 4.174892 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607607 2.940670 37 H 4.829055 2.741546 2.729862 4.583108 2.163347 38 H 6.866515 5.069325 4.648185 2.675324 3.408084 39 H 6.187382 5.883517 4.634031 2.675949 3.408586 40 H 3.784226 4.035151 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270168 9.754735 6.898845 42 H 7.643389 10.059172 9.630046 13.925765 10.617331 43 H 6.521598 8.786907 8.671811 13.628013 9.876390 44 H 3.380722 5.140505 5.009568 9.886043 6.131332 45 H 2.556095 3.926754 3.539933 8.133382 4.485733 46 H 2.767021 4.796515 4.187920 8.574013 5.084247 47 H 2.690500 4.482187 4.395344 9.435560 5.581935 48 H 3.436352 5.706913 5.403328 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036878 9.077985 9.032043 7.923377 6.713082 27 C 8.699055 9.606448 9.360528 8.138299 7.054100 28 C 10.082315 10.989716 10.719052 9.474671 8.415058 29 C 10.847278 11.854357 11.709785 10.519739 9.378702 30 C 10.332493 11.439692 11.458108 10.362614 9.132392 31 C 8.979039 10.110208 10.190368 9.147510 7.885488 32 H 7.943631 8.395256 8.128023 7.365030 6.854852 33 H 9.105263 10.072000 10.136097 9.237102 8.178799 34 H 5.104356 5.999802 5.847220 4.730688 3.536767 35 H 6.804397 8.074372 8.403293 7.546322 6.171299 36 H 2.932214 4.252795 5.275675 5.288837 4.291821 37 H 1.085023 2.132935 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248798 9.041566 8.664541 7.390546 6.407666 42 H 11.924373 12.920362 12.746740 11.536001 10.416940 43 H 11.065029 12.224425 12.325617 11.275702 10.012770 44 H 7.095833 8.254568 8.567914 7.791592 6.555204 45 H 5.426078 6.526907 6.826066 6.107594 4.917580 46 H 6.441022 7.428544 7.307742 6.150737 4.920201 47 H 6.779437 7.936109 8.091527 7.126725 5.814437 48 H 7.832108 8.935126 8.935183 7.822345 6.540129 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629909 5.619077 6.440091 7.202263 7.211449 33 H 3.172068 3.703020 4.116854 4.106645 3.623222 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106498 36 H 7.302222 8.312809 9.601028 10.033284 9.220305 37 H 8.340952 9.144521 10.515112 11.166621 10.527354 38 H 10.056293 10.630409 12.016029 12.851389 12.390615 39 H 8.145695 8.175629 9.457349 10.594624 10.579476 40 H 5.894181 6.118565 7.456554 8.468911 8.314534 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744963 3.995992 4.936598 4.994396 4.058944 45 H 3.462984 4.491015 5.717397 6.142305 5.437672 46 H 3.324185 3.653527 4.732289 5.436888 5.220202 47 H 4.007456 4.726535 5.637322 5.957366 5.402893 48 H 2.666444 3.192164 3.926548 4.232578 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474631 0.000000 33 H 3.117317 4.163052 0.000000 34 H 4.435089 5.036641 4.986961 0.000000 35 H 2.835091 7.123748 4.777175 3.475617 0.000000 36 H 7.860577 8.756925 8.545847 5.217595 5.207685 37 H 9.150223 8.398934 9.278596 5.632690 6.818064 38 H 11.044920 9.150107 10.910414 7.023279 8.942727 39 H 9.441977 7.419252 9.515319 5.019749 8.084178 40 H 7.127330 6.491031 7.595104 2.753073 5.630430 41 H 3.369629 5.282314 4.264236 3.172370 4.523661 42 H 3.390745 7.983896 4.873747 6.933489 6.066399 43 H 2.136478 7.999753 4.121411 6.557028 4.578822 44 H 2.812313 5.156040 2.675546 3.644548 2.557510 45 H 4.109062 4.601943 3.786096 2.558160 3.022567 46 H 4.247105 7.425424 6.268177 2.647004 3.063004 47 H 4.426435 8.600798 6.839896 3.875616 2.512435 48 H 3.062672 7.887872 5.748521 3.742695 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312326 0.000000 38 H 4.712326 2.456640 0.000000 39 H 6.302780 4.960081 4.306718 0.000000 40 H 4.763977 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804995 10.087251 7.326256 5.427367 42 H 11.096040 12.249682 13.922768 11.569299 9.486817 43 H 9.734052 11.176906 13.144244 11.544601 9.236344 44 H 6.031469 7.107722 9.061906 8.306675 6.113718 45 H 4.832185 5.528429 7.345218 6.678903 4.606624 46 H 5.807443 6.876692 8.453530 6.377397 4.041553 47 H 5.372293 6.965096 8.864921 7.545364 5.158036 48 H 6.703048 8.112078 9.924214 8.087386 5.702744 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481226 5.994775 4.537595 0.000000 45 H 4.566663 7.201651 6.089238 1.771889 0.000000 46 H 3.494566 6.391082 6.054788 4.766834 4.410028 47 H 4.896180 6.870490 5.981921 4.905978 4.824388 48 H 3.557189 5.128726 4.539433 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845819114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2394 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3641 726. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000064 0.000000610 0.000000289 2 9 0.000000221 0.000001086 0.000000623 3 9 -0.000000402 0.000000434 -0.000000048 4 8 -0.000000114 0.000000030 -0.000000291 5 7 0.000000625 -0.000000165 0.000000194 6 7 0.000000759 -0.000000573 0.000000429 7 7 0.000000799 -0.000000538 0.000000385 8 7 -0.000000184 -0.000000001 -0.000000111 9 7 -0.000000454 -0.000001979 -0.000001124 10 6 0.000000855 -0.000000712 0.000000212 11 6 0.000000918 0.000000134 0.000000655 12 6 0.000000457 0.000000091 0.000000330 13 6 0.000000095 0.000000375 0.000000208 14 6 -0.000000178 0.000000565 0.000000146 15 6 -0.000000547 0.000000782 -0.000000016 16 6 -0.000000108 0.000000368 0.000000025 17 6 -0.000000035 0.000000227 -0.000000016 18 6 -0.000000171 -0.000000096 -0.000000020 19 6 -0.000000294 -0.000001720 -0.000000859 20 6 -0.000000193 -0.000000492 -0.000000304 21 6 -0.000000072 -0.000000651 -0.000000429 22 6 -0.000000126 -0.000001051 -0.000000542 23 6 -0.000000385 -0.000001244 -0.000000717 24 6 -0.000000483 -0.000001088 -0.000000824 25 6 -0.000000412 -0.000000733 -0.000000517 26 6 0.000000052 0.000000508 0.000000326 27 6 -0.000000102 0.000000352 -0.000000006 28 6 -0.000000219 0.000000595 0.000000078 29 6 -0.000000043 0.000000929 0.000000380 30 6 0.000000163 0.000001071 0.000000470 31 6 0.000000101 0.000000949 0.000000365 32 1 0.000000912 -0.000001055 0.000000174 33 1 0.000000859 0.000000189 0.000000694 34 1 -0.000000147 -0.000000186 -0.000000062 35 1 -0.000000048 0.000000890 0.000000346 36 1 0.000000034 0.000000178 0.000000055 37 1 0.000000087 -0.000000493 -0.000000156 38 1 -0.000000017 -0.000001185 -0.000000493 39 1 -0.000000578 -0.000001291 -0.000000897 40 1 -0.000000491 -0.000000589 -0.000000578 41 1 -0.000000255 0.000000087 -0.000000118 42 1 -0.000000084 0.000001059 0.000000412 43 1 0.000000225 0.000001350 0.000000721 44 1 0.000000575 0.000000441 0.000000553 45 1 0.000000472 0.000000059 0.000000399 46 1 -0.000000700 0.000000527 -0.000000261 47 1 -0.000000710 0.000000973 -0.000000070 48 1 -0.000000595 0.000000982 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001979 RMS 0.000000586 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 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -1.14D-11 DEPred=-1.34D-11 R= 8.48D-01 Trust test= 8.48D-01 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-3.58896109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 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D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000024 0.000004 NO Predicted change in Energy=-1.383081D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979008 6.698544 2 9 0 -1.994852 10.816557 2.790161 3 9 0 2.389856 9.347516 -0.042766 4 8 0 1.083861 8.428604 4.478996 5 7 0 1.111219 11.213434 5.091373 6 7 0 2.123745 10.940270 5.942236 7 7 0 2.684210 12.647509 4.567203 8 7 0 -0.489079 7.380162 6.492151 9 7 0 3.766017 4.200580 11.973166 10 6 0 3.039605 11.825018 5.587924 11 6 0 1.462966 12.228913 4.281326 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368977 7.118753 3.455543 16 6 0 -1.474970 7.895319 5.809770 17 6 0 -2.183590 7.277624 8.053904 18 6 0 -0.863879 7.030631 7.772014 19 6 0 2.981157 4.682668 11.262832 20 6 0 0.123824 6.434240 8.682000 21 6 0 -0.110430 6.363695 10.063709 22 6 0 0.820131 5.787978 10.913045 23 6 0 2.016449 5.274526 10.390344 24 6 0 2.266073 5.346417 9.012744 25 6 0 1.325721 5.921536 8.172208 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187494 9.285900 1.973626 28 6 0 1.301715 9.710969 0.658688 29 6 0 0.337330 10.494434 0.043745 30 6 0 -0.781226 10.861124 0.785600 31 6 0 -0.893295 10.436210 2.099749 32 1 0 3.996168 11.881742 6.090249 33 1 0 0.807137 12.628781 3.520617 34 1 0 0.900369 7.982360 5.329519 35 1 0 -2.211014 8.978549 4.143419 36 1 0 -2.733787 7.069900 8.960447 37 1 0 -1.020524 6.777259 10.485574 38 1 0 0.631003 5.740855 11.980033 39 1 0 3.191133 4.949429 8.608506 40 1 0 1.514302 5.970404 7.105662 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460211 10.807774 -0.986853 43 1 0 -1.568148 11.472149 0.357354 44 1 0 -0.941387 11.088182 4.835031 45 1 0 -0.252760 10.114977 6.145854 46 1 0 -0.488803 6.497080 3.635188 47 1 0 -2.263936 6.518200 3.637243 48 1 0 -1.370867 7.426655 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446426 3.885971 5.610343 2.851496 0.000000 6 N 5.936393 5.187845 6.199027 3.087215 1.350480 7 N 7.632557 5.329530 5.677007 4.513098 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383732 9 N 9.349359 12.699856 13.144100 9.012920 10.177777 10 C 7.217042 5.847241 6.185859 4.073117 2.083091 11 C 6.596613 4.021794 5.278195 3.824282 1.345771 12 C 4.088690 3.015638 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882564 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715609 3.808964 5.597711 2.963035 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358553 8.776419 4.073327 5.346278 19 C 8.189045 11.583239 12.244467 7.978233 9.177934 20 C 3.982950 7.642465 9.473311 4.750201 6.058733 21 C 4.699424 8.734044 10.830302 6.072825 7.052412 22 C 6.073968 9.959517 11.626011 6.959845 7.963175 23 C 6.764815 10.225822 11.206180 6.764760 8.010566 24 C 6.297195 9.316569 9.900826 5.608242 7.150715 25 C 4.981852 7.997117 8.964124 4.470314 6.127131 26 C 5.267684 2.375002 3.626988 2.359587 3.018939 27 C 6.424919 3.624495 2.348469 2.650014 3.666272 28 C 7.595266 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949385 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716476 31 C 5.610747 1.354533 4.068748 3.687877 3.684015 32 H 8.004073 6.922249 6.827621 4.796023 3.125272 33 H 6.778780 3.415972 5.096018 4.317007 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606464 6.041847 6.850013 37 H 4.423624 8.745549 11.361463 6.575284 7.302148 38 H 6.770361 10.821813 12.674749 7.980893 8.810980 39 H 7.122469 9.755551 9.738055 5.796388 7.478906 40 H 4.926279 7.377189 7.954339 3.623177 5.631093 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126435 43 H 7.373270 2.555470 4.509985 5.769250 5.445813 44 H 4.151672 2.316261 6.157922 3.361807 2.072339 45 H 3.496627 3.845488 6.772845 2.721916 2.044254 46 H 4.208792 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389286 6.573072 3.945369 5.962498 48 H 4.611295 3.468071 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450126 6.443612 0.000000 9 N 9.191985 11.285796 7.632635 0.000000 10 C 1.321785 1.358185 5.746823 9.971512 0.000000 11 C 2.203600 1.322266 5.675263 11.354407 2.087132 12 C 2.434560 3.603242 3.376420 10.049537 3.473545 13 C 3.298534 4.421953 2.970837 10.012506 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172309 10.365027 6.792022 16 C 4.715933 6.436308 1.304995 8.894183 5.989419 17 C 6.035499 8.042899 2.306719 7.760582 7.351300 18 C 5.249692 7.376250 1.378657 6.862565 6.556949 19 C 8.258419 10.409530 6.486787 1.163181 9.122564 20 C 5.640062 7.879838 2.462896 5.393198 6.865536 21 C 6.551574 8.803858 3.732641 4.832384 7.731845 22 C 7.276981 9.528781 4.877846 3.510262 8.350379 23 C 7.204015 9.418904 5.089920 2.592233 8.186516 24 C 6.382747 8.558248 4.252102 3.510965 7.368855 25 C 5.549532 7.751146 2.871181 4.833634 6.668360 26 C 4.025739 4.383102 4.427475 11.346581 4.661252 27 C 4.400383 4.501912 5.182644 11.510867 4.789633 28 C 5.486602 5.080457 6.532143 12.823985 5.637981 29 C 6.179178 5.532201 7.208577 13.916881 6.309569 30 C 5.919123 5.431477 6.690827 13.791370 6.212097 31 C 4.911345 4.876137 5.366191 12.572852 5.437265 32 H 2.101011 2.151116 6.367354 9.677910 1.081925 33 H 3.232455 2.149208 6.169132 12.297769 3.147015 34 H 3.259035 5.052409 1.909167 8.164058 4.405579 35 H 5.086672 6.132217 3.322114 10.948005 6.144752 36 H 6.905431 8.931126 3.350740 7.717313 8.204701 37 H 6.918020 9.122061 4.073494 5.635883 8.121052 38 H 8.106614 10.337678 5.835989 3.492965 9.147539 39 H 6.643681 8.709164 4.891972 3.494596 7.511365 40 H 5.140482 7.238522 2.525342 5.647573 6.237515 41 H 4.191266 4.574253 4.924600 10.701387 4.596523 42 H 7.127214 6.259260 8.281616 14.917957 7.135527 43 H 6.715942 6.098102 7.452817 14.705649 6.979596 44 H 3.262333 3.955779 4.086568 10.979603 4.118018 45 H 2.523955 4.187081 2.766764 9.224328 3.751692 46 H 5.647107 6.983154 2.990330 9.638427 6.682047 47 H 6.642247 7.932049 3.470388 10.546056 7.752097 48 H 6.087270 6.954634 4.179378 11.327152 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524002 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969518 2.522641 1.504326 2.481264 17 C 7.214220 4.789518 4.817902 3.915590 4.672660 18 C 6.679913 4.387727 4.270431 3.670836 4.346816 19 C 10.391927 8.972295 8.928729 8.920190 9.263473 20 C 7.398477 5.368948 5.283189 4.933639 5.478400 21 C 8.385243 6.411793 6.528676 6.146394 6.769188 22 C 9.267069 7.491983 7.595339 7.344705 7.885270 23 C 9.273076 7.683511 7.629576 7.543539 7.934340 24 C 8.390473 6.839745 6.598442 6.599148 6.872935 25 C 7.412206 5.641173 5.343156 5.237149 5.562522 26 C 3.318750 2.518393 1.525001 2.538000 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729557 3.809677 4.770186 4.655596 29 C 4.715142 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400057 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220391 6.637049 7.642809 33 H 1.081057 2.859019 3.599929 4.874422 5.924535 34 H 4.410038 2.664943 1.923682 2.471601 3.067170 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131563 5.747474 5.877198 4.951753 5.671777 37 H 8.624438 6.564693 6.820886 6.312934 7.046940 38 H 10.102334 8.352767 8.556911 8.275474 8.863716 39 H 8.643028 7.296960 6.939633 7.074879 7.214818 40 H 6.866473 5.154993 4.627420 4.613631 4.791177 41 H 4.043568 3.828277 2.726058 3.862698 3.817681 42 H 5.547870 6.138120 5.438361 6.176545 6.057201 43 H 5.015765 5.080938 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089400 4.226982 2.788240 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486884 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291531 6.763581 27 C 4.872210 7.236516 6.551005 10.521232 7.366522 28 C 6.127007 8.529815 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731898 9.097777 31 C 4.534173 6.862469 6.616148 11.492463 7.770220 32 H 6.775219 7.952563 7.069772 8.922586 7.168508 33 H 5.731832 7.624305 7.225369 11.305263 8.091918 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408586 40 H 3.784228 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131445 6.270167 9.754733 6.898843 42 H 7.643389 10.059171 9.630045 13.925763 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380710 5.140483 5.009551 9.886030 6.131315 45 H 2.556097 3.926746 3.539923 8.133368 4.485720 46 H 2.767021 4.796520 4.187922 8.574011 5.084248 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077973 9.032040 7.923385 6.713091 27 C 8.699042 9.606436 9.360526 8.138307 7.054110 28 C 10.082302 10.989705 10.719049 9.474679 8.415068 29 C 10.847265 11.854345 11.709782 10.519746 9.378711 30 C 10.332479 11.439680 11.458105 10.362621 9.132400 31 C 8.979026 10.110195 10.190366 9.147518 7.885497 32 H 7.943638 8.395268 8.128064 7.365099 6.854918 33 H 9.105234 10.071978 10.136107 9.237141 8.178837 34 H 5.104346 5.999792 5.847218 4.730696 3.536778 35 H 6.804392 8.074368 8.403291 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041555 8.664539 7.390554 6.407676 42 H 11.924361 12.920350 12.746738 11.536008 10.416949 43 H 11.065015 12.224413 12.325614 11.275709 10.012778 44 H 7.095797 8.254535 8.567899 7.791595 6.555209 45 H 5.426045 6.526877 6.826052 6.107597 4.917588 46 H 6.441028 7.428548 7.307740 6.150729 4.920193 47 H 6.779448 7.936119 8.091526 7.126715 5.814426 48 H 7.832110 8.935127 8.935181 7.822339 6.540124 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629885 5.619042 6.440046 7.202217 7.211411 33 H 3.172094 3.703067 4.116900 4.106676 3.623234 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106498 36 H 7.302219 8.312807 9.601027 10.033282 9.220303 37 H 8.340929 9.144500 10.515091 11.166599 10.527331 38 H 10.056274 10.630391 12.016011 12.851371 12.390597 39 H 8.145711 8.175646 9.457366 10.594640 10.579491 40 H 5.894202 6.118588 7.456574 8.468931 8.314552 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994404 4.058952 45 H 3.462985 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653529 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192166 3.926551 4.232581 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036653 4.986988 0.000000 35 H 2.835091 7.123748 4.777166 3.475619 0.000000 36 H 7.860574 8.756949 8.545821 5.217596 5.207686 37 H 9.150200 8.398918 9.278539 5.632672 6.818055 38 H 11.044902 9.150104 10.910375 7.023265 8.942721 39 H 9.441993 7.419345 9.515383 5.019764 8.084182 40 H 7.127349 6.491121 7.595171 2.753101 5.630435 41 H 3.369629 5.282282 4.264288 3.172367 4.523661 42 H 3.390745 7.983844 4.873777 6.933488 6.066398 43 H 2.136478 7.999716 4.121408 6.557029 4.578821 44 H 2.812320 5.156042 2.675531 3.644546 2.557505 45 H 4.109067 4.601950 3.786088 2.558157 3.022577 46 H 4.247108 7.425421 6.268201 2.647000 3.063004 47 H 4.426437 8.600798 6.839904 3.875614 2.512435 48 H 3.062674 7.887859 5.748539 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312341 0.000000 38 H 4.712332 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763967 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804974 10.087234 7.326274 5.427391 42 H 11.096039 12.249661 13.922750 11.569315 9.486836 43 H 9.734049 11.176883 13.144226 11.544615 9.236361 44 H 6.031446 7.107668 9.061864 8.306692 6.113741 45 H 4.832176 5.528381 7.345178 6.678918 4.606651 46 H 5.807448 6.876701 8.453537 6.377385 4.041536 47 H 5.372302 6.965115 8.864936 7.545348 5.158013 48 H 6.703053 8.112083 9.924218 8.087379 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994784 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494568 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824393 48 H 3.557190 5.128729 4.539436 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845541869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000025 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2797 368. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000057 0.000000636 0.000000239 2 9 0.000000377 0.000001023 0.000000663 3 9 -0.000000336 0.000000410 -0.000000078 4 8 -0.000000106 -0.000000088 0.000000087 5 7 0.000000556 -0.000000156 0.000000547 6 7 0.000000663 -0.000000556 0.000000116 7 7 0.000001106 -0.000000478 0.000000673 8 7 -0.000000120 0.000000041 -0.000000098 9 7 -0.000000403 -0.000002005 -0.000001071 10 6 0.000000883 -0.000000556 0.000000211 11 6 0.000000862 -0.000000179 0.000000345 12 6 0.000000388 0.000000227 0.000000405 13 6 -0.000000015 0.000000230 0.000000132 14 6 -0.000000125 0.000000668 0.000000128 15 6 -0.000000585 0.000000771 -0.000000108 16 6 -0.000000183 0.000000462 0.000000097 17 6 -0.000000065 0.000000170 0.000000100 18 6 -0.000000180 -0.000000082 -0.000000188 19 6 -0.000000434 -0.000001642 -0.000000981 20 6 -0.000000198 -0.000000512 -0.000000345 21 6 -0.000000083 -0.000000691 -0.000000251 22 6 -0.000000176 -0.000001051 -0.000000486 23 6 -0.000000261 -0.000001300 -0.000000752 24 6 -0.000000383 -0.000001123 -0.000000700 25 6 -0.000000378 -0.000000694 -0.000000580 26 6 -0.000000061 0.000000571 0.000000138 27 6 -0.000000172 0.000000394 0.000000037 28 6 -0.000000189 0.000000579 0.000000105 29 6 -0.000000077 0.000000918 0.000000330 30 6 0.000000104 0.000001090 0.000000527 31 6 0.000000141 0.000000867 0.000000506 32 1 0.000000885 -0.000001051 0.000000204 33 1 0.000000806 0.000000230 0.000000611 34 1 -0.000000172 -0.000000058 -0.000000231 35 1 -0.000000004 0.000000873 0.000000335 36 1 -0.000000028 0.000000195 0.000000054 37 1 0.000000079 -0.000000537 -0.000000161 38 1 -0.000000040 -0.000001199 -0.000000515 39 1 -0.000000589 -0.000001259 -0.000000918 40 1 -0.000000470 -0.000000585 -0.000000550 41 1 -0.000000294 0.000000120 -0.000000159 42 1 -0.000000088 0.000001085 0.000000360 43 1 0.000000224 0.000001367 0.000000694 44 1 0.000000598 0.000000435 0.000000578 45 1 0.000000481 -0.000000008 0.000000304 46 1 -0.000000707 0.000000518 -0.000000260 47 1 -0.000000691 0.000000985 -0.000000075 48 1 -0.000000597 0.000000944 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002005 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000039 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 2.41D-11 DEPred=-1.38D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.16583463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -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 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.801931D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979010 6.698545 2 9 0 -1.994854 10.816559 2.790160 3 9 0 2.389847 9.347509 -0.042773 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111223 11.213432 5.091374 6 7 0 2.123735 10.940273 5.942256 7 7 0 2.684233 12.647488 4.567206 8 7 0 -0.489078 7.380169 6.492153 9 7 0 3.766021 4.200584 11.973165 10 6 0 3.039606 11.825010 5.587944 11 6 0 1.462990 12.228896 4.281316 12 6 0 -0.109882 10.438927 5.113590 13 6 0 -0.053388 9.196323 4.181820 14 6 0 -1.352374 8.343996 4.379155 15 6 0 -1.368981 7.118757 3.455545 16 6 0 -1.474969 7.895325 5.809772 17 6 0 -2.183590 7.277624 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981160 4.682671 11.262832 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110439 6.363674 10.063706 22 6 0 0.820122 5.787958 10.913042 23 6 0 2.016452 5.274529 10.390344 24 6 0 2.266086 5.346442 9.012747 25 6 0 1.325733 5.921560 8.172211 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187489 9.285898 1.973621 28 6 0 1.301707 9.710965 0.658682 29 6 0 0.337321 10.494430 0.043740 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893299 10.436210 2.099747 32 1 0 3.996162 11.881735 6.090284 33 1 0 0.807176 12.628757 3.520591 34 1 0 0.900367 7.982367 5.329520 35 1 0 -2.211015 8.978554 4.143421 36 1 0 -2.733788 7.069898 8.960446 37 1 0 -1.020542 6.777219 10.485570 38 1 0 0.630986 5.740816 11.980028 39 1 0 3.191155 4.949472 8.608511 40 1 0 1.514323 5.970445 7.105668 41 1 0 1.960582 8.673583 2.420551 42 1 0 0.460200 10.807768 -0.986859 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941383 11.088192 4.835021 45 1 0 -0.252768 10.114986 6.145849 46 1 0 -0.488807 6.497083 3.635190 47 1 0 -2.263940 6.518205 3.637248 48 1 0 -1.370872 7.426657 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926375 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246522 4.795454 0.000000 5 N 5.446427 3.885976 5.610349 2.851490 0.000000 6 N 5.936383 5.187850 6.199055 3.087219 1.350480 7 N 7.632560 5.329545 5.677010 4.513082 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383726 9 N 9.349360 12.699858 13.144104 9.012922 10.177772 10 C 7.217035 5.847252 6.185886 4.073113 2.083091 11 C 6.596621 4.021806 5.278182 3.824263 1.345771 12 C 4.088694 3.015635 5.833346 2.422624 1.446184 13 C 4.036798 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715606 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345603 9.526643 4.978048 5.926463 18 C 2.543279 6.358555 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978234 9.177929 20 C 3.982950 7.642466 9.473313 4.750202 6.058730 21 C 4.699424 8.734053 10.830311 6.072833 7.052425 22 C 6.073968 9.959525 11.626019 6.959852 7.963186 23 C 6.764815 10.225824 11.206183 6.764761 8.010562 24 C 6.297196 9.316564 9.900823 5.608236 7.150695 25 C 4.981853 7.997111 8.964119 4.470306 6.127110 26 C 5.267685 2.375001 3.626988 2.359588 3.018943 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595266 4.078340 1.344689 4.035677 4.684277 29 C 7.843591 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716485 31 C 5.610748 1.354533 4.068748 3.687878 3.684022 32 H 8.004061 6.922261 6.827660 4.796022 3.125272 33 H 6.778797 3.415986 5.095979 4.316982 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246684 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256440 10.606465 6.041848 6.850015 37 H 4.423624 8.745564 11.361477 6.575297 7.302175 38 H 6.770360 10.821824 12.674762 7.980903 8.810999 39 H 7.122470 9.755542 9.738046 5.796376 7.478874 40 H 4.926282 7.377178 7.954327 3.623158 5.631055 41 H 6.561192 4.513804 2.589675 2.250744 3.782266 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373271 2.555470 4.509985 5.769251 5.445821 44 H 4.151686 2.316255 6.157917 3.361806 2.072340 45 H 3.496626 3.845480 6.772849 2.721918 2.044253 46 H 4.208789 4.651895 5.471653 2.629845 5.188884 47 H 3.463752 4.389284 6.573070 3.945371 5.962497 48 H 4.611293 3.468070 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450115 6.443600 0.000000 9 N 9.191974 11.285773 7.632635 0.000000 10 C 1.321785 1.358185 5.746810 9.971489 0.000000 11 C 2.203600 1.322266 5.675255 11.354395 2.087132 12 C 2.434560 3.603242 3.376422 10.049543 3.473545 13 C 3.298539 4.421949 2.970838 10.012510 4.295788 14 C 4.611645 5.903355 2.477701 10.051607 5.733072 15 C 5.743412 6.944869 3.172310 10.365029 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989410 17 C 6.035488 8.042898 2.306719 7.760583 7.351289 18 C 5.249680 7.376242 1.378657 6.862566 6.556935 19 C 8.258407 10.409509 6.486788 1.163181 9.122542 20 C 5.640050 7.879826 2.462897 5.393198 6.865519 21 C 6.551576 8.803864 3.732643 4.832384 7.731845 22 C 7.276983 9.528782 4.877848 3.510261 8.350376 23 C 7.204003 9.418885 5.089921 2.592233 8.186495 24 C 6.382721 8.558209 4.252101 3.510965 7.368816 25 C 5.549503 7.751109 2.871180 4.833634 6.668322 26 C 4.025755 4.383106 4.427476 11.346584 4.661266 27 C 4.400406 4.501912 5.182645 11.510870 4.789651 28 C 5.486627 5.080463 6.532144 12.823988 5.638006 29 C 6.179202 5.532215 7.208577 13.916884 6.309595 30 C 5.919141 5.431494 6.690828 13.791373 6.212119 31 C 4.911359 4.876150 5.366192 12.572855 5.437281 32 H 2.101011 2.151116 6.367337 9.677879 1.081925 33 H 3.232455 2.149209 6.169128 12.297759 3.147015 34 H 3.259032 5.052392 1.909166 8.164060 4.405569 35 H 5.086670 6.132220 3.322114 10.948007 6.144752 36 H 6.905419 8.931126 3.350740 7.717315 8.204690 37 H 6.918035 9.122086 4.073498 5.635882 8.121067 38 H 8.106624 10.337692 5.835991 3.492965 9.147546 39 H 6.643644 8.709108 4.891970 3.494597 7.511312 40 H 5.140438 7.238466 2.525339 5.647573 6.237460 41 H 4.191289 4.574246 4.924601 10.701391 4.596538 42 H 7.127239 6.259275 8.281617 14.917961 7.135555 43 H 6.715958 6.098123 7.452817 14.705652 6.979618 44 H 3.262330 3.955783 4.086576 10.979613 4.118018 45 H 2.523949 4.187082 2.766766 9.224339 3.751688 46 H 5.647111 6.983145 2.990331 9.638429 6.682047 47 H 6.642247 7.932046 3.470389 10.546057 7.752097 48 H 6.087278 6.954634 4.179379 11.327154 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214226 4.789525 4.817904 3.915590 4.672657 18 C 6.679912 4.387733 4.270434 3.670837 4.346815 19 C 10.391915 8.972301 8.928732 8.920191 9.263474 20 C 7.398473 5.368955 5.283192 4.933640 5.478400 21 C 8.385257 6.411813 6.528686 6.146397 6.769185 22 C 9.267078 7.492000 7.595348 7.344708 7.885268 23 C 9.273066 7.683517 7.629579 7.543540 7.934341 24 C 8.390444 6.839740 6.598438 6.599147 6.872939 25 C 7.412178 5.641166 5.343151 5.237148 5.562526 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750012 3.587764 2.534549 3.622800 3.664443 28 C 4.414687 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677644 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220396 6.637047 7.642812 33 H 1.081057 2.859020 3.599917 4.874420 5.924525 34 H 4.410021 2.664942 1.923682 2.471600 3.067171 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131571 5.747481 5.877201 4.951752 5.671773 37 H 8.624469 6.564722 6.820903 6.312939 7.046936 38 H 10.102355 8.352790 8.556924 8.275478 8.863712 39 H 8.642984 7.296947 6.939624 7.074877 7.214823 40 H 6.866426 5.154973 4.627406 4.613628 4.791185 41 H 4.043549 3.828279 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057199 43 H 5.015775 5.080936 4.701112 5.099686 5.347007 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732535 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241325 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756493 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366525 28 C 6.127007 8.529816 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534173 6.862471 6.616150 11.492465 7.770222 32 H 6.775208 7.952546 7.069752 8.922556 7.168485 33 H 5.731834 7.624319 7.225373 11.305255 8.091918 34 H 2.424962 4.174892 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059172 9.630046 13.925766 10.617331 43 H 6.521597 8.786906 8.671810 13.628013 9.876390 44 H 3.380718 5.140498 5.009563 9.886040 6.131327 45 H 2.556095 3.926751 3.539930 8.133379 4.485729 46 H 2.767021 4.796516 4.187920 8.574012 5.084247 47 H 2.690501 4.482190 4.395345 9.435560 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077982 9.032043 7.923381 6.713086 27 C 8.699051 9.606445 9.360529 8.138303 7.054105 28 C 10.082311 10.989714 10.719052 9.474676 8.415063 29 C 10.847274 11.854353 11.709785 10.519743 9.378706 30 C 10.332489 11.439688 11.458108 10.362617 9.132395 31 C 8.979035 10.110204 10.190368 9.147514 7.885492 32 H 7.943630 8.395257 8.128035 7.365053 6.854874 33 H 9.105254 10.071993 10.136101 9.237116 8.178812 34 H 5.104353 5.999799 5.847220 4.730692 3.536772 35 H 6.804395 8.074371 8.403293 7.546323 6.171300 36 H 2.932216 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248795 9.041564 8.664542 7.390550 6.407671 42 H 11.924370 12.920359 12.746741 11.536005 10.416944 43 H 11.065024 12.224421 12.325617 11.275705 10.012774 44 H 7.095822 8.254558 8.567910 7.791594 6.555207 45 H 5.426068 6.526898 6.826062 6.107597 4.917584 46 H 6.441024 7.428545 7.307741 6.150734 4.920198 47 H 6.779441 7.936113 8.091526 7.126721 5.814433 48 H 7.832108 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629903 5.619068 6.440080 7.202251 7.211439 33 H 3.172075 3.703034 4.116867 4.106654 3.623226 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302221 8.312809 9.601028 10.033283 9.220304 37 H 8.340944 9.144515 10.515105 11.166614 10.527346 38 H 10.056287 10.630404 12.016024 12.851383 12.390609 39 H 8.145702 8.175636 9.457357 10.594631 10.579482 40 H 5.894189 6.118575 7.456562 8.468919 8.314541 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936599 4.994397 4.058946 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324186 3.653528 4.732291 5.436890 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474624 0.000000 33 H 3.117319 4.163051 0.000000 34 H 4.435089 5.036644 4.986969 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860575 8.756931 8.545839 5.217595 5.207686 37 H 9.150215 8.398925 9.278577 5.632684 6.818061 38 H 11.044914 9.150103 10.910401 7.023274 8.942725 39 H 9.441984 7.419284 9.515341 5.019755 8.084180 40 H 7.127337 6.491062 7.595127 2.753084 5.630432 41 H 3.369629 5.282307 4.264251 3.172370 4.523660 42 H 3.390745 7.983882 4.873756 6.933489 6.066398 43 H 2.136478 7.999743 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644547 2.557508 45 H 4.109063 4.601945 3.786094 2.558159 3.022570 46 H 4.247107 7.425423 6.268184 2.647003 3.063004 47 H 4.426435 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887868 5.748527 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312331 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302778 4.960081 4.306718 0.000000 40 H 4.763973 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804989 10.087247 7.326264 5.427377 42 H 11.096040 12.249675 13.922763 11.569306 9.486825 43 H 9.734050 11.176898 13.144238 11.544607 9.236350 44 H 6.031462 7.107705 9.061893 8.306683 6.113728 45 H 4.832181 5.528413 7.345205 6.678910 4.606635 46 H 5.807444 6.876695 8.453532 6.377393 4.041546 47 H 5.372296 6.965102 8.864927 7.545358 5.158028 48 H 6.703050 8.112080 9.924215 8.087383 5.702740 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481227 5.994777 4.537597 0.000000 45 H 4.566662 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391083 6.054790 4.766833 4.410028 47 H 4.896181 6.870491 5.981921 4.905976 4.824389 48 H 3.557189 5.128727 4.539435 4.414294 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845183827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000017 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2863 2403. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3641 726. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000050 0.000000623 0.000000253 2 9 0.000000248 0.000001078 0.000000610 3 9 -0.000000386 0.000000427 -0.000000060 4 8 -0.000000128 0.000000042 -0.000000258 5 7 0.000000711 -0.000000067 0.000000215 6 7 0.000000706 -0.000000586 0.000000376 7 7 0.000000772 -0.000000475 0.000000324 8 7 -0.000000198 0.000000015 -0.000000112 9 7 -0.000000436 -0.000001989 -0.000001108 10 6 0.000000849 -0.000000781 0.000000302 11 6 0.000000836 0.000000039 0.000000609 12 6 0.000000472 0.000000127 0.000000348 13 6 0.000000063 0.000000372 0.000000178 14 6 -0.000000181 0.000000578 0.000000147 15 6 -0.000000555 0.000000780 -0.000000027 16 6 -0.000000136 0.000000367 0.000000062 17 6 -0.000000024 0.000000226 -0.000000011 18 6 -0.000000122 -0.000000098 -0.000000073 19 6 -0.000000364 -0.000001678 -0.000000918 20 6 -0.000000194 -0.000000486 -0.000000344 21 6 -0.000000058 -0.000000667 -0.000000373 22 6 -0.000000098 -0.000001064 -0.000000544 23 6 -0.000000357 -0.000001257 -0.000000722 24 6 -0.000000486 -0.000001091 -0.000000768 25 6 -0.000000388 -0.000000739 -0.000000518 26 6 0.000000061 0.000000506 0.000000302 27 6 -0.000000158 0.000000366 0.000000050 28 6 -0.000000194 0.000000580 0.000000087 29 6 -0.000000045 0.000000931 0.000000356 30 6 0.000000123 0.000001083 0.000000502 31 6 0.000000135 0.000000915 0.000000406 32 1 0.000000961 -0.000001047 0.000000205 33 1 0.000000883 0.000000183 0.000000712 34 1 -0.000000131 -0.000000182 -0.000000081 35 1 -0.000000037 0.000000872 0.000000354 36 1 0.000000002 0.000000176 0.000000082 37 1 0.000000071 -0.000000499 -0.000000154 38 1 -0.000000028 -0.000001186 -0.000000507 39 1 -0.000000588 -0.000001278 -0.000000904 40 1 -0.000000487 -0.000000586 -0.000000570 41 1 -0.000000262 0.000000091 -0.000000124 42 1 -0.000000085 0.000001065 0.000000395 43 1 0.000000223 0.000001355 0.000000711 44 1 0.000000587 0.000000430 0.000000573 45 1 0.000000482 0.000000060 0.000000361 46 1 -0.000000705 0.000000526 -0.000000264 47 1 -0.000000706 0.000000971 -0.000000074 48 1 -0.000000596 0.000000973 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001989 RMS 0.000000585 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 0.000000037 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= 4.55D-13 DEPred=-6.80D-12 R=-6.69D-02 Trust test=-6.69D-02 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.93682706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 -0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 -0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 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2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 -0.00000 0.00000 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3.14153 D30 0.92766 -0.00000 0.00000 0.00001 0.00001 0.92767 D31 3.04235 0.00000 0.00000 0.00001 0.00001 3.04236 D32 -1.12671 0.00000 0.00000 0.00001 0.00001 -1.12670 D33 3.05632 -0.00000 0.00000 0.00001 0.00001 3.05632 D34 -1.11218 0.00000 0.00000 0.00001 0.00001 -1.11217 D35 1.00194 0.00000 0.00000 0.00001 0.00001 1.00195 D36 -1.13999 -0.00000 0.00000 0.00001 0.00001 -1.13998 D37 0.97470 0.00000 0.00000 0.00001 0.00001 0.97471 D38 3.08883 0.00000 0.00000 0.00001 0.00001 3.08884 D39 -1.05738 0.00000 0.00000 0.00000 0.00000 -1.05738 D40 1.07234 0.00000 0.00000 0.00000 0.00000 1.07234 D41 3.13638 0.00000 0.00000 0.00000 0.00000 3.13638 D42 3.11621 0.00000 0.00000 0.00000 0.00000 3.11621 D43 -1.03726 0.00000 0.00000 0.00000 0.00000 -1.03726 D44 1.02678 0.00000 0.00000 0.00000 0.00000 1.02678 D45 1.00880 -0.00000 0.00000 0.00000 0.00000 1.00881 D46 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D47 -1.08063 -0.00000 0.00000 0.00000 0.00000 -1.08062 D48 -0.01116 -0.00000 0.00000 -0.00000 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D85 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D94 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 -0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D101 -3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.264858D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979010 6.698544 2 9 0 -1.994852 10.816557 2.790160 3 9 0 2.389856 9.347515 -0.042766 4 8 0 1.083861 8.428605 4.478996 5 7 0 1.111219 11.213435 5.091373 6 7 0 2.123745 10.940271 5.942237 7 7 0 2.684210 12.647509 4.567203 8 7 0 -0.489079 7.380163 6.492151 9 7 0 3.766017 4.200579 11.973165 10 6 0 3.039604 11.825020 5.587924 11 6 0 1.462966 12.228912 4.281325 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474970 7.895320 5.809770 17 6 0 -2.183590 7.277625 8.053904 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981156 4.682667 11.262832 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110430 6.363694 10.063709 22 6 0 0.820131 5.787977 10.913044 23 6 0 2.016449 5.274525 10.390344 24 6 0 2.266073 5.346417 9.012744 25 6 0 1.325721 5.921536 8.172208 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187494 9.285900 1.973626 28 6 0 1.301715 9.710969 0.658688 29 6 0 0.337330 10.494434 0.043745 30 6 0 -0.781226 10.861124 0.785600 31 6 0 -0.893295 10.436210 2.099749 32 1 0 3.996168 11.881744 6.090250 33 1 0 0.807138 12.628780 3.520615 34 1 0 0.900369 7.982360 5.329519 35 1 0 -2.211014 8.978549 4.143419 36 1 0 -2.733786 7.069901 8.960447 37 1 0 -1.020524 6.777258 10.485574 38 1 0 0.631003 5.740853 11.980033 39 1 0 3.191133 4.949429 8.608506 40 1 0 1.514303 5.970404 7.105662 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460211 10.807774 -0.986853 43 1 0 -1.568148 11.472149 0.357354 44 1 0 -0.941387 11.088182 4.835031 45 1 0 -0.252760 10.114978 6.145854 46 1 0 -0.488803 6.497080 3.635189 47 1 0 -2.263935 6.518200 3.637243 48 1 0 -1.370867 7.426655 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446426 3.885970 5.610343 2.851496 0.000000 6 N 5.936392 5.187844 6.199028 3.087215 1.350480 7 N 7.632557 5.329530 5.677008 4.513098 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383732 9 N 9.349359 12.699857 13.144100 9.012921 10.177778 10 C 7.217041 5.847241 6.185860 4.073117 2.083091 11 C 6.596613 4.021794 5.278195 3.824282 1.345771 12 C 4.088689 3.015638 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882564 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715609 3.808965 5.597711 2.963036 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776419 4.073327 5.346278 19 C 8.189045 11.583239 12.244468 7.978233 9.177935 20 C 3.982950 7.642465 9.473311 4.750201 6.058734 21 C 4.699424 8.734045 10.830302 6.072825 7.052413 22 C 6.073968 9.959518 11.626011 6.959846 7.963176 23 C 6.764815 10.225823 11.206180 6.764760 8.010567 24 C 6.297195 9.316569 9.900826 5.608242 7.150715 25 C 4.981852 7.997117 8.964124 4.470314 6.127132 26 C 5.267684 2.375002 3.626988 2.359587 3.018939 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949385 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716476 31 C 5.610747 1.354533 4.068748 3.687877 3.684015 32 H 8.004072 6.922249 6.827623 4.796023 3.125272 33 H 6.778780 3.415972 5.096016 4.317006 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606464 6.041847 6.850012 37 H 4.423624 8.745550 11.361463 6.575284 7.302150 38 H 6.770361 10.821814 12.674750 7.980893 8.810982 39 H 7.122469 9.755551 9.738055 5.796388 7.478906 40 H 4.926279 7.377189 7.954338 3.623176 5.631093 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126435 43 H 7.373270 2.555470 4.509985 5.769250 5.445813 44 H 4.151672 2.316261 6.157922 3.361807 2.072339 45 H 3.496626 3.845488 6.772845 2.721916 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389286 6.573072 3.945369 5.962498 48 H 4.611296 3.468071 4.882077 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443612 0.000000 9 N 9.191986 11.285798 7.632635 0.000000 10 C 1.321785 1.358185 5.746824 9.971513 0.000000 11 C 2.203600 1.322266 5.675263 11.354409 2.087132 12 C 2.434560 3.603242 3.376420 10.049538 3.473545 13 C 3.298534 4.421953 2.970837 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172308 10.365027 6.792023 16 C 4.715933 6.436308 1.304995 8.894183 5.989419 17 C 6.035499 8.042899 2.306719 7.760582 7.351300 18 C 5.249692 7.376250 1.378657 6.862565 6.556949 19 C 8.258420 10.409531 6.486787 1.163181 9.122565 20 C 5.640063 7.879839 2.462896 5.393198 6.865536 21 C 6.551575 8.803859 3.732641 4.832384 7.731846 22 C 7.276983 9.528782 4.877846 3.510262 8.350380 23 C 7.204016 9.418905 5.089920 2.592233 8.186517 24 C 6.382748 8.558249 4.252102 3.510965 7.368855 25 C 5.549533 7.751147 2.871181 4.833634 6.668361 26 C 4.025740 4.383102 4.427475 11.346582 4.661253 27 C 4.400384 4.501912 5.182644 11.510867 4.789633 28 C 5.486602 5.080458 6.532143 12.823985 5.637982 29 C 6.179179 5.532201 7.208577 13.916881 6.309569 30 C 5.919123 5.431477 6.690827 13.791370 6.212097 31 C 4.911346 4.876137 5.366191 12.572853 5.437265 32 H 2.101011 2.151116 6.367354 9.677911 1.081925 33 H 3.232455 2.149209 6.169132 12.297770 3.147015 34 H 3.259035 5.052409 1.909167 8.164058 4.405580 35 H 5.086672 6.132217 3.322114 10.948006 6.144752 36 H 6.905430 8.931125 3.350740 7.717313 8.204700 37 H 6.918021 9.122062 4.073494 5.635883 8.121053 38 H 8.106616 10.337680 5.835989 3.492965 9.147541 39 H 6.643682 8.709165 4.891971 3.494596 7.511366 40 H 5.140482 7.238522 2.525342 5.647573 6.237515 41 H 4.191267 4.574254 4.924600 10.701387 4.596524 42 H 7.127214 6.259260 8.281616 14.917957 7.135527 43 H 6.715942 6.098102 7.452817 14.705649 6.979596 44 H 3.262333 3.955779 4.086568 10.979604 4.118018 45 H 2.523954 4.187081 2.766764 9.224329 3.751692 46 H 5.647107 6.983154 2.990329 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087271 6.954634 4.179377 11.327152 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798782 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969518 2.522640 1.504326 2.481264 17 C 7.214220 4.789518 4.817901 3.915590 4.672660 18 C 6.679913 4.387727 4.270431 3.670836 4.346816 19 C 10.391928 8.972296 8.928729 8.920190 9.263472 20 C 7.398478 5.368949 5.283189 4.933639 5.478400 21 C 8.385244 6.411794 6.528676 6.146394 6.769188 22 C 9.267070 7.491984 7.595340 7.344705 7.885269 23 C 9.273077 7.683512 7.629576 7.543539 7.934339 24 C 8.390474 6.839746 6.598442 6.599148 6.872935 25 C 7.412206 5.641174 5.343157 5.237149 5.562522 26 C 3.318750 2.518393 1.525001 2.538000 2.998040 27 C 3.750024 3.587763 2.534549 3.622800 3.664444 28 C 4.414696 4.729557 3.809677 4.770186 4.655596 29 C 4.715141 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400056 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220392 6.637049 7.642809 33 H 1.081057 2.859019 3.599929 4.874422 5.924534 34 H 4.410038 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131563 5.747473 5.877198 4.951753 5.671777 37 H 8.624440 6.564694 6.820887 6.312934 7.046940 38 H 10.102336 8.352768 8.556911 8.275474 8.863715 39 H 8.643028 7.296960 6.939634 7.074879 7.214817 40 H 6.866472 5.154993 4.627420 4.613631 4.791176 41 H 4.043568 3.828277 2.726058 3.862697 3.817681 42 H 5.547869 6.138120 5.438361 6.176545 6.057201 43 H 5.015764 5.080938 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732539 4.178645 46 H 6.089400 4.226982 2.788241 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486885 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291532 6.763581 27 C 4.872210 7.236515 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731898 9.097777 31 C 4.534173 6.862469 6.616148 11.492463 7.770220 32 H 6.775219 7.952562 7.069772 8.922587 7.168509 33 H 5.731832 7.624305 7.225369 11.305264 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866513 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408586 40 H 3.784229 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131444 6.270167 9.754733 6.898843 42 H 7.643389 10.059171 9.630045 13.925763 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380710 5.140482 5.009551 9.886031 6.131315 45 H 2.556097 3.926746 3.539923 8.133369 4.485720 46 H 2.767021 4.796520 4.187921 8.574010 5.084247 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077973 9.032041 7.923385 6.713091 27 C 8.699042 9.606437 9.360526 8.138307 7.054110 28 C 10.082302 10.989705 10.719049 9.474679 8.415068 29 C 10.847266 11.854345 11.709782 10.519746 9.378711 30 C 10.332480 11.439681 11.458105 10.362621 9.132400 31 C 8.979026 10.110196 10.190366 9.147518 7.885497 32 H 7.943639 8.395270 8.128065 7.365100 6.854919 33 H 9.105235 10.071979 10.136108 9.237141 8.178837 34 H 5.104346 5.999793 5.847218 4.730696 3.536778 35 H 6.804392 8.074368 8.403291 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041555 8.664539 7.390554 6.407676 42 H 11.924361 12.920350 12.746738 11.536008 10.416949 43 H 11.065016 12.224414 12.325614 11.275709 10.012778 44 H 7.095798 8.254536 8.567900 7.791595 6.555209 45 H 5.426046 6.526878 6.826052 6.107598 4.917588 46 H 6.441027 7.428548 7.307739 6.150729 4.920192 47 H 6.779448 7.936118 8.091526 7.126714 5.814426 48 H 7.832110 8.935127 8.935180 7.822339 6.540123 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629886 5.619043 6.440047 7.202218 7.211412 33 H 3.172093 3.703065 4.116899 4.106675 3.623233 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106498 36 H 7.302219 8.312807 9.601027 10.033282 9.220303 37 H 8.340929 9.144500 10.515091 11.166600 10.527332 38 H 10.056275 10.630392 12.016012 12.851371 12.390597 39 H 8.145711 8.175646 9.457366 10.594640 10.579491 40 H 5.894202 6.118588 7.456574 8.468930 8.314552 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994404 4.058952 45 H 3.462984 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653529 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192165 3.926550 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474605 0.000000 33 H 3.117322 4.163051 0.000000 34 H 4.435089 5.036654 4.986988 0.000000 35 H 2.835091 7.123749 4.777166 3.475619 0.000000 36 H 7.860574 8.756948 8.545821 5.217596 5.207686 37 H 9.150200 8.398919 9.278540 5.632673 6.818055 38 H 11.044902 9.150105 10.910377 7.023265 8.942721 39 H 9.441993 7.419346 9.515383 5.019764 8.084182 40 H 7.127349 6.491121 7.595171 2.753101 5.630435 41 H 3.369629 5.282284 4.264287 3.172367 4.523660 42 H 3.390745 7.983846 4.873776 6.933488 6.066398 43 H 2.136478 7.999717 4.121407 6.557029 4.578821 44 H 2.812320 5.156041 2.675532 3.644546 2.557505 45 H 4.109067 4.601950 3.786088 2.558157 3.022577 46 H 4.247108 7.425422 6.268200 2.647000 3.063004 47 H 4.426437 8.600799 6.839904 3.875614 2.512435 48 H 3.062674 7.887860 5.748538 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312341 0.000000 38 H 4.712332 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763967 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804974 10.087234 7.326274 5.427390 42 H 11.096039 12.249661 13.922751 11.569315 9.486836 43 H 9.734049 11.176884 13.144227 11.544615 9.236361 44 H 6.031446 7.107669 9.061865 8.306692 6.113741 45 H 4.832176 5.528382 7.345179 6.678919 4.606651 46 H 5.807448 6.876700 8.453536 6.377385 4.041535 47 H 5.372302 6.965114 8.864935 7.545348 5.158013 48 H 6.703053 8.112082 9.924217 8.087378 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994784 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494568 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824393 48 H 3.557189 5.128729 4.539437 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845380626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000016 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2422 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3318. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3147 762. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000637 0.000000230 2 9 0.000000366 0.000001029 0.000000660 3 9 -0.000000339 0.000000412 -0.000000081 4 8 -0.000000129 -0.000000079 0.000000065 5 7 0.000000621 -0.000000118 0.000000487 6 7 0.000000639 -0.000000515 0.000000121 7 7 0.000001047 -0.000000389 0.000000504 8 7 -0.000000171 0.000000052 -0.000000111 9 7 -0.000000374 -0.000002026 -0.000001045 10 6 0.000000846 -0.000000706 0.000000331 11 6 0.000000835 -0.000000216 0.000000440 12 6 0.000000435 0.000000192 0.000000406 13 6 0.000000013 0.000000269 0.000000128 14 6 -0.000000129 0.000000656 0.000000147 15 6 -0.000000579 0.000000779 -0.000000102 16 6 -0.000000149 0.000000443 0.000000095 17 6 -0.000000067 0.000000173 0.000000094 18 6 -0.000000155 -0.000000088 -0.000000176 19 6 -0.000000614 -0.000001526 -0.000001148 20 6 -0.000000206 -0.000000503 -0.000000358 21 6 -0.000000065 -0.000000705 -0.000000219 22 6 -0.000000033 -0.000001113 -0.000000541 23 6 -0.000000214 -0.000001331 -0.000000686 24 6 -0.000000422 -0.000001124 -0.000000571 25 6 -0.000000329 -0.000000723 -0.000000561 26 6 -0.000000050 0.000000561 0.000000150 27 6 -0.000000180 0.000000395 0.000000041 28 6 -0.000000188 0.000000571 0.000000110 29 6 -0.000000068 0.000000924 0.000000316 30 6 0.000000092 0.000001094 0.000000533 31 6 0.000000153 0.000000861 0.000000499 32 1 0.000000911 -0.000001031 0.000000202 33 1 0.000000838 0.000000224 0.000000626 34 1 -0.000000169 -0.000000065 -0.000000216 35 1 -0.000000001 0.000000875 0.000000332 36 1 -0.000000028 0.000000187 0.000000069 37 1 0.000000059 -0.000000530 -0.000000165 38 1 -0.000000056 -0.000001196 -0.000000542 39 1 -0.000000610 -0.000001238 -0.000000922 40 1 -0.000000476 -0.000000572 -0.000000562 41 1 -0.000000294 0.000000123 -0.000000161 42 1 -0.000000088 0.000001082 0.000000363 43 1 0.000000224 0.000001366 0.000000694 44 1 0.000000588 0.000000440 0.000000573 45 1 0.000000475 0.000000008 0.000000300 46 1 -0.000000709 0.000000520 -0.000000261 47 1 -0.000000696 0.000000979 -0.000000076 48 1 -0.000000597 0.000000943 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002026 RMS 0.000000585 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 0.000000042 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= -8.19D-12 DEPred=-6.26D-12 R= 1.31D+00 Trust test= 1.31D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.83703833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 -0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00000 -0.00000 3.11677 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11409 -0.00000 0.00000 0.00000 0.00000 -3.11409 D13 0.03886 -0.00000 0.00000 0.00000 0.00000 0.03886 D14 -1.55658 -0.00000 0.00000 -0.00002 -0.00002 -1.55659 D15 2.58039 -0.00000 0.00000 -0.00002 -0.00002 2.58037 D16 0.54179 -0.00000 0.00000 -0.00002 -0.00002 0.54177 D17 1.55218 -0.00000 0.00000 -0.00002 -0.00002 1.55216 D18 -0.59404 -0.00000 0.00000 -0.00002 -0.00002 -0.59406 D19 -2.63265 -0.00000 0.00000 -0.00002 -0.00002 -2.63267 D20 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 -0.00000 0.00000 -0.00000 -0.00000 3.13177 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D27 -3.12397 0.00000 0.00000 0.00001 0.00001 -3.12397 D28 0.01389 -0.00000 0.00000 -0.00000 -0.00000 0.01389 D29 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-0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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 0.000021 0.000004 NO Predicted change in Energy=-1.011634D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979011 6.698546 2 9 0 -1.994854 10.816560 2.790160 3 9 0 2.389845 9.347506 -0.042774 4 8 0 1.083859 8.428611 4.478997 5 7 0 1.111224 11.213433 5.091373 6 7 0 2.123734 10.940275 5.942258 7 7 0 2.684237 12.647485 4.567204 8 7 0 -0.489078 7.380171 6.492154 9 7 0 3.766021 4.200584 11.973164 10 6 0 3.039607 11.825010 5.587946 11 6 0 1.462994 12.228892 4.281313 12 6 0 -0.109882 10.438929 5.113589 13 6 0 -0.053388 9.196324 4.181820 14 6 0 -1.352374 8.343997 4.379156 15 6 0 -1.368982 7.118758 3.455547 16 6 0 -1.474970 7.895327 5.809773 17 6 0 -2.183590 7.277624 8.053905 18 6 0 -0.863878 7.030634 7.772015 19 6 0 2.981160 4.682671 11.262831 20 6 0 0.123825 6.434243 8.682001 21 6 0 -0.110443 6.363666 10.063706 22 6 0 0.820119 5.787949 10.913041 23 6 0 2.016452 5.274529 10.390344 24 6 0 2.266090 5.346451 9.012748 25 6 0 1.325737 5.921568 8.172212 26 6 0 0.070941 9.646302 2.730031 27 6 0 1.187488 9.285897 1.973621 28 6 0 1.301706 9.710963 0.658681 29 6 0 0.337320 10.494428 0.043739 30 6 0 -0.781233 10.861121 0.785596 31 6 0 -0.893299 10.436210 2.099747 32 1 0 3.996162 11.881736 6.090288 33 1 0 0.807183 12.628752 3.520584 34 1 0 0.900366 7.982368 5.329520 35 1 0 -2.211015 8.978555 4.143422 36 1 0 -2.733788 7.069898 8.960446 37 1 0 -1.020548 6.777204 10.485569 38 1 0 0.630980 5.740801 11.980026 39 1 0 3.191161 4.949486 8.608512 40 1 0 1.514329 5.970459 7.105670 41 1 0 1.960580 8.673582 2.420551 42 1 0 0.460199 10.807765 -0.986860 43 1 0 -1.568155 11.472146 0.357350 44 1 0 -0.941382 11.088195 4.835019 45 1 0 -0.252768 10.114989 6.145848 46 1 0 -0.488809 6.497084 3.635191 47 1 0 -2.263941 6.518206 3.637250 48 1 0 -1.370875 7.426658 2.407122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926376 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795454 0.000000 5 N 5.446429 3.885977 5.610350 2.851489 0.000000 6 N 5.936382 5.187851 6.199060 3.087221 1.350480 7 N 7.632561 5.329547 5.677008 4.513079 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383726 9 N 9.349360 12.699858 13.144103 9.012922 10.177772 10 C 7.217035 5.847254 6.185890 4.073112 2.083091 11 C 6.596624 4.021808 5.278178 3.824260 1.345771 12 C 4.088696 3.015634 5.833346 2.422624 1.446184 13 C 4.036798 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715605 3.808963 5.597709 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345605 9.526643 4.978048 5.926465 18 C 2.543279 6.358556 8.776420 4.073327 5.346277 19 C 8.189046 11.583241 12.244470 7.978234 9.177930 20 C 3.982950 7.642467 9.473313 4.750202 6.058731 21 C 4.699424 8.734057 10.830313 6.072836 7.052432 22 C 6.073968 9.959528 11.626021 6.959855 7.963192 23 C 6.764816 10.225825 11.206182 6.764761 8.010562 24 C 6.297197 9.316563 9.900820 5.608233 7.150690 25 C 4.981853 7.997109 8.964116 4.470303 6.127105 26 C 5.267686 2.375001 3.626988 2.359588 3.018944 27 C 6.424919 3.624495 2.348469 2.650016 3.666278 28 C 7.595266 4.078340 1.344689 4.035677 4.684278 29 C 7.843591 3.617407 2.352822 4.949387 5.156986 30 C 6.931107 2.343744 3.610120 4.799675 4.716486 31 C 5.610749 1.354533 4.068748 3.687878 3.684022 32 H 8.004060 6.922262 6.827666 4.796023 3.125272 33 H 6.778800 3.415988 5.095971 4.316977 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246683 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256441 10.606465 6.041848 6.850017 37 H 4.423623 8.745570 11.361481 6.575302 7.302187 38 H 6.770360 10.821829 12.674765 7.980906 8.811008 39 H 7.122471 9.755539 9.738041 5.796372 7.478865 40 H 4.926282 7.377173 7.954321 3.623151 5.631044 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993740 6.126444 43 H 7.373271 2.555470 4.509985 5.769251 5.445822 44 H 4.151689 2.316255 6.157917 3.361806 2.072341 45 H 3.496627 3.845479 6.772849 2.721918 2.044253 46 H 4.208788 4.651894 5.471652 2.629846 5.188884 47 H 3.463750 4.389284 6.573069 3.945371 5.962497 48 H 4.611292 3.468069 4.882076 3.364861 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450114 6.443598 0.000000 9 N 9.191974 11.285772 7.632635 0.000000 10 C 1.321785 1.358185 5.746808 9.971488 0.000000 11 C 2.203600 1.322266 5.675254 11.354394 2.087132 12 C 2.434559 3.603242 3.376423 10.049545 3.473545 13 C 3.298541 4.421948 2.970838 10.012510 4.295789 14 C 4.611646 5.903355 2.477701 10.051607 5.733072 15 C 5.743413 6.944868 3.172310 10.365028 6.792024 16 C 4.715923 6.436302 1.304995 8.894184 5.989409 17 C 6.035487 8.042899 2.306719 7.760583 7.351289 18 C 5.249679 7.376242 1.378657 6.862565 6.556935 19 C 8.258407 10.409507 6.486788 1.163181 9.122540 20 C 5.640050 7.879825 2.462897 5.393198 6.865518 21 C 6.551582 8.803871 3.732644 4.832384 7.731851 22 C 7.276988 9.528788 4.877848 3.510261 8.350381 23 C 7.204003 9.418884 5.089921 2.592233 8.186494 24 C 6.382715 8.558201 4.252100 3.510965 7.368808 25 C 5.549497 7.751100 2.871179 4.833633 6.668313 26 C 4.025758 4.383106 4.427476 11.346584 4.661268 27 C 4.400410 4.501911 5.182645 11.510870 4.789654 28 C 5.486632 5.080463 6.532144 12.823988 5.638009 29 C 6.179206 5.532216 7.208577 13.916884 6.309599 30 C 5.919144 5.431495 6.690828 13.791373 6.212122 31 C 4.911361 4.876151 5.366192 12.572855 5.437284 32 H 2.101011 2.151116 6.367335 9.677877 1.081925 33 H 3.232455 2.149209 6.169127 12.297758 3.147015 34 H 3.259032 5.052389 1.909166 8.164060 4.405568 35 H 5.086670 6.132221 3.322114 10.948006 6.144753 36 H 6.905418 8.931128 3.350740 7.717315 8.204690 37 H 6.918045 9.122098 4.073499 5.635882 8.121078 38 H 8.106632 10.337701 5.835992 3.492965 9.147555 39 H 6.643633 8.709094 4.891969 3.494597 7.511299 40 H 5.140425 7.238450 2.525337 5.647573 6.237445 41 H 4.191293 4.574243 4.924600 10.701390 4.596541 42 H 7.127243 6.259276 8.281617 14.917960 7.135559 43 H 6.715961 6.098125 7.452818 14.705652 6.979621 44 H 3.262330 3.955784 4.086578 10.979615 4.118018 45 H 2.523947 4.187082 2.766767 9.224341 3.751688 46 H 5.647113 6.983143 2.990331 9.638428 6.682048 47 H 6.642248 7.932045 3.470389 10.546056 7.752097 48 H 6.087280 6.954633 4.179379 11.327154 6.993961 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392018 1.554173 0.000000 14 C 4.798779 2.543996 1.566131 0.000000 15 C 5.900462 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214228 4.789527 4.817905 3.915590 4.672656 18 C 6.679913 4.387735 4.270434 3.670837 4.346815 19 C 10.391914 8.972303 8.928732 8.920191 9.263473 20 C 7.398473 5.368957 5.283193 4.933640 5.478399 21 C 8.385264 6.411819 6.528689 6.146398 6.769184 22 C 9.267084 7.492006 7.595351 7.344709 7.885267 23 C 9.273066 7.683519 7.629580 7.543541 7.934340 24 C 8.390438 6.839738 6.598436 6.599147 6.872940 25 C 7.412171 5.641163 5.343149 5.237147 5.562527 26 C 3.318743 2.518393 1.525001 2.537999 2.998038 27 C 3.750009 3.587764 2.534549 3.622799 3.664442 28 C 4.414685 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093824 30 C 4.373487 4.400055 3.851707 4.424454 4.634584 31 C 3.677643 3.114000 2.564722 3.127909 3.615239 32 H 3.132068 4.460406 5.220397 6.637048 7.642813 33 H 1.081057 2.859021 3.599914 4.874419 5.924522 34 H 4.410018 2.664942 1.923682 2.471600 3.067172 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131574 5.747483 5.877202 4.951752 5.671772 37 H 8.624482 6.564732 6.820908 6.312941 7.046934 38 H 10.102364 8.352798 8.556928 8.275479 8.863711 39 H 8.642972 7.296941 6.939620 7.074876 7.214825 40 H 6.866412 5.154965 4.627401 4.613626 4.791187 41 H 4.043545 3.828279 2.726059 3.862697 3.817680 42 H 5.547868 6.138120 5.438361 6.176545 6.057199 43 H 5.015776 5.080936 4.701112 5.099686 5.347007 44 H 2.718236 1.091119 2.189607 2.812000 4.224004 45 H 3.299837 1.091289 2.177408 2.732534 4.178643 46 H 6.089387 4.226983 2.788241 2.170327 1.092454 47 H 6.849584 4.710798 3.515027 2.171380 1.092991 48 H 5.882589 4.241325 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028623 2.502870 3.717748 1.403200 22 C 5.979282 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944539 3.764650 2.452510 2.425280 25 C 4.161826 3.764075 2.486885 3.718496 1.402609 26 C 3.865303 6.247974 5.756493 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521234 7.366524 28 C 6.127006 8.529816 7.904014 11.855474 8.746311 29 C 6.579275 8.992528 8.553771 12.908695 9.547264 30 C 5.875335 8.224133 7.968031 12.731901 9.097780 31 C 4.534173 6.862471 6.616150 11.492465 7.770223 32 H 6.775207 7.952545 7.069751 8.922553 7.168483 33 H 5.731834 7.624322 7.225375 11.305254 8.091919 34 H 2.424962 4.174892 3.159769 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829055 2.741547 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675323 3.408084 39 H 6.187382 5.883517 4.634031 2.675948 3.408586 40 H 3.784226 4.035150 2.687723 4.592600 2.152538 41 H 4.888303 7.131446 6.270168 9.754735 6.898845 42 H 7.643389 10.059172 9.630046 13.925765 10.617331 43 H 6.521598 8.786907 8.671811 13.628013 9.876390 44 H 3.380720 5.140501 5.009566 9.886042 6.131330 45 H 2.556095 3.926753 3.539932 8.133381 4.485732 46 H 2.767021 4.796515 4.187920 8.574012 5.084247 47 H 2.690501 4.482188 4.395344 9.435559 5.581935 48 H 3.436352 5.706914 5.403328 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428346 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036876 9.077984 9.032043 7.923378 6.713083 27 C 8.699054 9.606447 9.360528 8.138300 7.054102 28 C 10.082314 10.989716 10.719052 9.474673 8.415060 29 C 10.847277 11.854356 11.709785 10.519740 9.378704 30 C 10.332492 11.439691 11.458108 10.362615 9.132393 31 C 8.979038 10.110207 10.190369 9.147512 7.885490 32 H 7.943635 8.395262 8.128033 7.365044 6.854865 33 H 9.105261 10.071999 10.136101 9.237109 8.178805 34 H 5.104355 5.999801 5.847220 4.730690 3.536769 35 H 6.804397 8.074372 8.403293 7.546323 6.171299 36 H 2.932215 4.252796 5.275674 5.288836 4.291820 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410841 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148280 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248798 9.041565 8.664542 7.390547 6.407668 42 H 11.924372 12.920361 12.746741 11.536002 10.416942 43 H 11.065028 12.224424 12.325617 11.275703 10.012772 44 H 7.095830 8.254564 8.567913 7.791593 6.555205 45 H 5.426075 6.526905 6.826065 6.107595 4.917581 46 H 6.441022 7.428544 7.307741 6.150735 4.920199 47 H 6.779438 7.936110 8.091526 7.126722 5.814435 48 H 7.832108 8.935125 8.935182 7.822343 6.540128 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629906 5.619073 6.440085 7.202256 7.211443 33 H 3.172071 3.703026 4.116860 4.106648 3.623223 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106498 36 H 7.302221 8.312809 9.601028 10.033283 9.220305 37 H 8.340950 9.144519 10.515110 11.166619 10.527352 38 H 10.056291 10.630407 12.016027 12.851387 12.390613 39 H 8.145697 8.175631 9.457352 10.594627 10.579478 40 H 5.894184 6.118569 7.456557 8.468914 8.314536 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995993 4.936599 4.994397 4.058945 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324185 3.653527 4.732290 5.436889 5.220203 47 H 4.007456 4.726535 5.637323 5.957366 5.402894 48 H 2.666444 3.192164 3.926548 4.232578 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474627 0.000000 33 H 3.117316 4.163052 0.000000 34 H 4.435089 5.036644 4.986965 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860576 8.756930 8.545843 5.217595 5.207685 37 H 9.150221 8.398936 9.278590 5.632688 6.818064 38 H 11.044918 9.150111 10.910411 7.023277 8.942726 39 H 9.441980 7.419269 9.515329 5.019751 8.084178 40 H 7.127333 6.491046 7.595114 2.753077 5.630430 41 H 3.369629 5.282311 4.264243 3.172370 4.523660 42 H 3.390745 7.983888 4.873750 6.933489 6.066398 43 H 2.136478 7.999747 4.121409 6.557029 4.578821 44 H 2.812314 5.156040 2.675544 3.644547 2.557509 45 H 4.109063 4.601944 3.786095 2.558160 3.022569 46 H 4.247106 7.425425 6.268180 2.647004 3.063004 47 H 4.426435 8.600799 6.839896 3.875615 2.512435 48 H 3.062672 7.887871 5.748523 3.742694 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312328 0.000000 38 H 4.712327 2.456640 0.000000 39 H 6.302779 4.960080 4.306718 0.000000 40 H 4.763975 4.301182 4.959072 2.472385 0.000000 41 H 8.208479 8.804993 10.087249 7.326259 5.427370 42 H 11.096040 12.249680 13.922766 11.569302 9.486820 43 H 9.734051 11.176904 13.144242 11.544603 9.236346 44 H 6.031466 7.107716 9.061902 8.306678 6.113721 45 H 4.832184 5.528424 7.345214 6.678906 4.606627 46 H 5.807443 6.876693 8.453530 6.377395 4.041549 47 H 5.372294 6.965098 8.864923 7.545361 5.158032 48 H 6.703049 8.112079 9.924214 8.087384 5.702742 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481227 5.994777 4.537596 0.000000 45 H 4.566662 7.201651 6.089238 1.771889 0.000000 46 H 3.494567 6.391082 6.054789 4.766834 4.410028 47 H 4.896180 6.870491 5.981921 4.905977 4.824389 48 H 3.557189 5.128726 4.539434 4.414294 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845228139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000022 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1410 182. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000059 0.000000614 0.000000283 2 9 0.000000243 0.000001078 0.000000613 3 9 -0.000000386 0.000000429 -0.000000060 4 8 -0.000000116 0.000000033 -0.000000274 5 7 0.000000603 -0.000000179 0.000000228 6 7 0.000000749 -0.000000548 0.000000387 7 7 0.000000859 -0.000000524 0.000000415 8 7 -0.000000187 0.000000016 -0.000000135 9 7 -0.000000470 -0.000001968 -0.000001138 10 6 0.000000852 -0.000000718 0.000000222 11 6 0.000000881 0.000000086 0.000000641 12 6 0.000000474 0.000000116 0.000000334 13 6 0.000000082 0.000000389 0.000000197 14 6 -0.000000183 0.000000567 0.000000150 15 6 -0.000000552 0.000000779 -0.000000022 16 6 -0.000000107 0.000000356 0.000000059 17 6 -0.000000047 0.000000230 -0.000000017 18 6 -0.000000154 -0.000000097 -0.000000051 19 6 -0.000000213 -0.000001769 -0.000000786 20 6 -0.000000195 -0.000000489 -0.000000314 21 6 -0.000000094 -0.000000646 -0.000000413 22 6 -0.000000180 -0.000001026 -0.000000524 23 6 -0.000000380 -0.000001246 -0.000000720 24 6 -0.000000478 -0.000001081 -0.000000878 25 6 -0.000000406 -0.000000726 -0.000000549 26 6 0.000000052 0.000000510 0.000000297 27 6 -0.000000134 0.000000360 0.000000025 28 6 -0.000000210 0.000000585 0.000000094 29 6 -0.000000047 0.000000933 0.000000365 30 6 0.000000143 0.000001074 0.000000492 31 6 0.000000117 0.000000930 0.000000394 32 1 0.000000917 -0.000001055 0.000000181 33 1 0.000000843 0.000000201 0.000000675 34 1 -0.000000141 -0.000000186 -0.000000070 35 1 -0.000000040 0.000000882 0.000000348 36 1 0.000000023 0.000000178 0.000000067 37 1 0.000000089 -0.000000498 -0.000000159 38 1 -0.000000023 -0.000001187 -0.000000481 39 1 -0.000000568 -0.000001293 -0.000000904 40 1 -0.000000492 -0.000000588 -0.000000565 41 1 -0.000000260 0.000000090 -0.000000121 42 1 -0.000000083 0.000001063 0.000000399 43 1 0.000000222 0.000001354 0.000000715 44 1 0.000000585 0.000000434 0.000000564 45 1 0.000000480 0.000000062 0.000000378 46 1 -0.000000703 0.000000527 -0.000000263 47 1 -0.000000707 0.000000971 -0.000000073 48 1 -0.000000596 0.000000976 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001968 RMS 0.000000586 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 0.000000041 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 2.36D-11 DEPred=-1.01D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.84238399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726739D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.022866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979009 6.698544 2 9 0 -1.994852 10.816557 2.790160 3 9 0 2.389856 9.347515 -0.042766 4 8 0 1.083861 8.428605 4.478996 5 7 0 1.111219 11.213434 5.091373 6 7 0 2.123745 10.940271 5.942236 7 7 0 2.684210 12.647509 4.567203 8 7 0 -0.489079 7.380162 6.492151 9 7 0 3.766017 4.200579 11.973165 10 6 0 3.039604 11.825019 5.587924 11 6 0 1.462966 12.228913 4.281325 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474970 7.895319 5.809770 17 6 0 -2.183590 7.277625 8.053904 18 6 0 -0.863879 7.030631 7.772014 19 6 0 2.981156 4.682667 11.262832 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110430 6.363694 10.063709 22 6 0 0.820131 5.787977 10.913044 23 6 0 2.016449 5.274525 10.390344 24 6 0 2.266073 5.346417 9.012744 25 6 0 1.325721 5.921536 8.172208 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187494 9.285900 1.973626 28 6 0 1.301715 9.710969 0.658688 29 6 0 0.337330 10.494434 0.043745 30 6 0 -0.781226 10.861124 0.785600 31 6 0 -0.893295 10.436210 2.099749 32 1 0 3.996168 11.881744 6.090249 33 1 0 0.807138 12.628780 3.520615 34 1 0 0.900369 7.982360 5.329519 35 1 0 -2.211014 8.978549 4.143419 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020524 6.777258 10.485574 38 1 0 0.631003 5.740853 11.980033 39 1 0 3.191133 4.949429 8.608506 40 1 0 1.514303 5.970405 7.105662 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460211 10.807774 -0.986853 43 1 0 -1.568148 11.472149 0.357354 44 1 0 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6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776419 4.073327 5.346278 19 C 8.189045 11.583239 12.244467 7.978233 9.177935 20 C 3.982950 7.642465 9.473311 4.750201 6.058734 21 C 4.699424 8.734045 10.830302 6.072825 7.052413 22 C 6.073968 9.959518 11.626011 6.959845 7.963176 23 C 6.764815 10.225822 11.206180 6.764760 8.010567 24 C 6.297195 9.316569 9.900826 5.608241 7.150715 25 C 4.981852 7.997117 8.964123 4.470314 6.127132 26 C 5.267684 2.375002 3.626988 2.359587 3.018939 27 C 6.424919 3.624495 2.348469 2.650014 3.666272 28 C 7.595266 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949385 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716476 31 C 5.610747 1.354533 4.068748 3.687877 3.684015 32 H 8.004073 6.922249 6.827622 4.796023 3.125272 33 H 6.778780 3.415972 5.096017 4.317006 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606464 6.041847 6.850012 37 H 4.423624 8.745550 11.361463 6.575284 7.302150 38 H 6.770361 10.821813 12.674749 7.980893 8.810981 39 H 7.122469 9.755551 9.738054 5.796388 7.478906 40 H 4.926279 7.377189 7.954338 3.623176 5.631092 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126435 43 H 7.373270 2.555470 4.509984 5.769250 5.445813 44 H 4.151672 2.316261 6.157922 3.361807 2.072339 45 H 3.496626 3.845488 6.772845 2.721916 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389286 6.573072 3.945369 5.962498 48 H 4.611296 3.468071 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443612 0.000000 9 N 9.191986 11.285797 7.632634 0.000000 10 C 1.321785 1.358185 5.746824 9.971513 0.000000 11 C 2.203600 1.322266 5.675263 11.354408 2.087132 12 C 2.434560 3.603242 3.376420 10.049537 3.473545 13 C 3.298534 4.421953 2.970837 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172309 10.365027 6.792023 16 C 4.715933 6.436308 1.304995 8.894183 5.989419 17 C 6.035499 8.042899 2.306719 7.760582 7.351300 18 C 5.249692 7.376251 1.378657 6.862565 6.556950 19 C 8.258420 10.409531 6.486787 1.163181 9.122565 20 C 5.640063 7.879839 2.462896 5.393198 6.865536 21 C 6.551575 8.803859 3.732641 4.832384 7.731846 22 C 7.276982 9.528782 4.877846 3.510261 8.350380 23 C 7.204016 9.418905 5.089920 2.592233 8.186517 24 C 6.382748 8.558249 4.252102 3.510965 7.368855 25 C 5.549533 7.751146 2.871181 4.833634 6.668361 26 C 4.025740 4.383102 4.427475 11.346581 4.661252 27 C 4.400384 4.501912 5.182644 11.510867 4.789633 28 C 5.486602 5.080457 6.532143 12.823984 5.637981 29 C 6.179179 5.532201 7.208577 13.916881 6.309569 30 C 5.919123 5.431476 6.690827 13.791370 6.212097 31 C 4.911345 4.876137 5.366191 12.572852 5.437265 32 H 2.101011 2.151116 6.367354 9.677911 1.081925 33 H 3.232455 2.149208 6.169132 12.297770 3.147015 34 H 3.259035 5.052409 1.909167 8.164058 4.405580 35 H 5.086672 6.132217 3.322114 10.948005 6.144752 36 H 6.905431 8.931126 3.350740 7.717313 8.204700 37 H 6.918021 9.122062 4.073494 5.635883 8.121054 38 H 8.106615 10.337680 5.835989 3.492965 9.147541 39 H 6.643681 8.709164 4.891971 3.494596 7.511366 40 H 5.140482 7.238521 2.525342 5.647573 6.237515 41 H 4.191266 4.574253 4.924600 10.701387 4.596524 42 H 7.127214 6.259260 8.281616 14.917957 7.135527 43 H 6.715942 6.098102 7.452817 14.705649 6.979596 44 H 3.262333 3.955779 4.086568 10.979604 4.118018 45 H 2.523954 4.187081 2.766764 9.224329 3.751692 46 H 5.647107 6.983154 2.990329 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087271 6.954634 4.179377 11.327152 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969518 2.522641 1.504326 2.481264 17 C 7.214220 4.789518 4.817902 3.915590 4.672660 18 C 6.679913 4.387727 4.270431 3.670836 4.346816 19 C 10.391927 8.972295 8.928729 8.920189 9.263472 20 C 7.398478 5.368948 5.283189 4.933639 5.478400 21 C 8.385244 6.411794 6.528676 6.146394 6.769188 22 C 9.267070 7.491983 7.595339 7.344705 7.885270 23 C 9.273077 7.683511 7.629576 7.543539 7.934340 24 C 8.390473 6.839745 6.598442 6.599147 6.872935 25 C 7.412206 5.641173 5.343156 5.237149 5.562522 26 C 3.318750 2.518393 1.525001 2.538000 2.998040 27 C 3.750024 3.587763 2.534549 3.622800 3.664444 28 C 4.414696 4.729557 3.809677 4.770186 4.655596 29 C 4.715141 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400056 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220392 6.637049 7.642809 33 H 1.081057 2.859019 3.599929 4.874422 5.924535 34 H 4.410038 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131563 5.747473 5.877198 4.951753 5.671777 37 H 8.624440 6.564694 6.820887 6.312934 7.046940 38 H 10.102335 8.352768 8.556911 8.275474 8.863715 39 H 8.643028 7.296960 6.939633 7.074879 7.214817 40 H 6.866472 5.154992 4.627420 4.613630 4.791176 41 H 4.043568 3.828277 2.726058 3.862698 3.817681 42 H 5.547869 6.138120 5.438361 6.176545 6.057201 43 H 5.015764 5.080938 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732539 4.178645 46 H 6.089400 4.226982 2.788240 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486885 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291531 6.763581 27 C 4.872210 7.236516 6.551005 10.521232 7.366522 28 C 6.127007 8.529815 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731898 9.097777 31 C 4.534173 6.862469 6.616148 11.492463 7.770220 32 H 6.775219 7.952563 7.069772 8.922587 7.168509 33 H 5.731832 7.624305 7.225369 11.305264 8.091918 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408585 40 H 3.784228 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131444 6.270167 9.754732 6.898843 42 H 7.643389 10.059171 9.630045 13.925763 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380710 5.140482 5.009551 9.886030 6.131315 45 H 2.556097 3.926746 3.539923 8.133368 4.485720 46 H 2.767021 4.796520 4.187921 8.574010 5.084248 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077973 9.032040 7.923385 6.713091 27 C 8.699042 9.606436 9.360526 8.138307 7.054110 28 C 10.082302 10.989705 10.719049 9.474679 8.415067 29 C 10.847265 11.854345 11.709782 10.519746 9.378711 30 C 10.332480 11.439680 11.458105 10.362621 9.132400 31 C 8.979026 10.110196 10.190366 9.147518 7.885497 32 H 7.943639 8.395270 8.128065 7.365100 6.854919 33 H 9.105235 10.071979 10.136108 9.237141 8.178837 34 H 5.104346 5.999793 5.847218 4.730696 3.536778 35 H 6.804392 8.074368 8.403291 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041555 8.664539 7.390554 6.407676 42 H 11.924361 12.920350 12.746738 11.536008 10.416948 43 H 11.065016 12.224413 12.325614 11.275709 10.012778 44 H 7.095798 8.254536 8.567900 7.791595 6.555209 45 H 5.426046 6.526878 6.826052 6.107598 4.917588 46 H 6.441027 7.428548 7.307740 6.150729 4.920192 47 H 6.779448 7.936118 8.091526 7.126714 5.814426 48 H 7.832110 8.935127 8.935180 7.822339 6.540123 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629886 5.619043 6.440046 7.202217 7.211412 33 H 3.172093 3.703066 4.116899 4.106675 3.623233 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059574 4.106498 36 H 7.302219 8.312807 9.601027 10.033282 9.220303 37 H 8.340929 9.144500 10.515091 11.166600 10.527332 38 H 10.056275 10.630392 12.016012 12.851371 12.390597 39 H 8.145711 8.175645 9.457366 10.594640 10.579491 40 H 5.894202 6.118587 7.456574 8.468930 8.314552 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994404 4.058952 45 H 3.462985 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653529 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192166 3.926550 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474605 0.000000 33 H 3.117322 4.163051 0.000000 34 H 4.435089 5.036654 4.986988 0.000000 35 H 2.835091 7.123749 4.777166 3.475619 0.000000 36 H 7.860574 8.756949 8.545821 5.217596 5.207686 37 H 9.150200 8.398919 9.278540 5.632673 6.818055 38 H 11.044902 9.150105 10.910377 7.023265 8.942721 39 H 9.441992 7.419345 9.515382 5.019764 8.084182 40 H 7.127349 6.491121 7.595170 2.753101 5.630435 41 H 3.369629 5.282283 4.264287 3.172367 4.523661 42 H 3.390745 7.983845 4.873776 6.933488 6.066398 43 H 2.136478 7.999717 4.121408 6.557029 4.578821 44 H 2.812320 5.156041 2.675532 3.644546 2.557505 45 H 4.109068 4.601950 3.786088 2.558157 3.022577 46 H 4.247108 7.425422 6.268200 2.647000 3.063004 47 H 4.426437 8.600799 6.839904 3.875614 2.512435 48 H 3.062674 7.887859 5.748538 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312341 0.000000 38 H 4.712332 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763967 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804974 10.087234 7.326274 5.427390 42 H 11.096039 12.249661 13.922751 11.569315 9.486836 43 H 9.734049 11.176884 13.144226 11.544615 9.236361 44 H 6.031446 7.107670 9.061865 8.306692 6.113741 45 H 4.832176 5.528382 7.345179 6.678918 4.606651 46 H 5.807448 6.876700 8.453536 6.377385 4.041535 47 H 5.372302 6.965114 8.864936 7.545348 5.158013 48 H 6.703054 8.112083 9.924217 8.087378 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994784 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494568 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824393 48 H 3.557189 5.128729 4.539436 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845408691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000022 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3630 147. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2255 201. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000000 0.000000659 0.000000196 2 9 0.000000391 0.000001022 0.000000643 3 9 -0.000000316 0.000000405 -0.000000100 4 8 -0.000000158 -0.000000075 0.000000102 5 7 0.000000774 -0.000000117 0.000000600 6 7 0.000000494 -0.000000465 -0.000000042 7 7 0.000001156 -0.000000281 0.000000476 8 7 -0.000000254 0.000000074 -0.000000090 9 7 -0.000000435 -0.000001986 -0.000001101 10 6 0.000000849 -0.000000798 0.000000436 11 6 0.000000626 -0.000000365 0.000000422 12 6 0.000000478 0.000000277 0.000000426 13 6 -0.000000006 0.000000272 0.000000090 14 6 -0.000000147 0.000000669 0.000000145 15 6 -0.000000578 0.000000777 -0.000000110 16 6 -0.000000051 0.000000411 0.000000141 17 6 -0.000000049 0.000000158 0.000000132 18 6 -0.000000067 -0.000000081 -0.000000282 19 6 -0.000000323 -0.000001708 -0.000000881 20 6 -0.000000210 -0.000000511 -0.000000352 21 6 -0.000000072 -0.000000695 -0.000000272 22 6 -0.000000205 -0.000001040 -0.000000476 23 6 -0.000000323 -0.000001263 -0.000000801 24 6 -0.000000401 -0.000001104 -0.000000755 25 6 -0.000000392 -0.000000690 -0.000000566 26 6 -0.000000036 0.000000560 0.000000115 27 6 -0.000000249 0.000000414 0.000000101 28 6 -0.000000165 0.000000548 0.000000144 29 6 -0.000000073 0.000000935 0.000000283 30 6 0.000000051 0.000001107 0.000000565 31 6 0.000000193 0.000000816 0.000000559 32 1 0.000000948 -0.000001015 0.000000213 33 1 0.000000852 0.000000241 0.000000616 34 1 -0.000000151 -0.000000056 -0.000000245 35 1 0.000000003 0.000000861 0.000000336 36 1 -0.000000049 0.000000184 0.000000085 37 1 0.000000068 -0.000000542 -0.000000157 38 1 -0.000000039 -0.000001213 -0.000000507 39 1 -0.000000576 -0.000001255 -0.000000908 40 1 -0.000000467 -0.000000577 -0.000000536 41 1 -0.000000296 0.000000127 -0.000000174 42 1 -0.000000085 0.000001088 0.000000345 43 1 0.000000221 0.000001372 0.000000684 44 1 0.000000602 0.000000419 0.000000588 45 1 0.000000476 0.000000011 0.000000263 46 1 -0.000000716 0.000000521 -0.000000264 47 1 -0.000000695 0.000000977 -0.000000078 48 1 -0.000000598 0.000000936 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001986 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000049 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -2.91D-11 DEPred=-1.02D-11 R= 2.85D+00 Trust test= 2.85D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.78124854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-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 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 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2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09349 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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 0.000025 0.000004 NO Predicted change in Energy=-1.402230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979009 6.698546 2 9 0 -1.994855 10.816561 2.790160 3 9 0 2.389843 9.347504 -0.042775 4 8 0 1.083859 8.428611 4.478996 5 7 0 1.111226 11.213431 5.091374 6 7 0 2.123732 10.940274 5.942263 7 7 0 2.684243 12.647478 4.567206 8 7 0 -0.489078 7.380172 6.492154 9 7 0 3.766023 4.200587 11.973165 10 6 0 3.039608 11.825006 5.587951 11 6 0 1.463000 12.228888 4.281312 12 6 0 -0.109882 10.438930 5.113589 13 6 0 -0.053389 9.196324 4.181820 14 6 0 -1.352375 8.343998 4.379157 15 6 0 -1.368984 7.118759 3.455547 16 6 0 -1.474970 7.895327 5.809773 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863878 7.030634 7.772015 19 6 0 2.981162 4.682674 11.262831 20 6 0 0.123825 6.434243 8.682001 21 6 0 -0.110445 6.363661 10.063705 22 6 0 0.820117 5.787945 10.913040 23 6 0 2.016453 5.274531 10.390344 24 6 0 2.266093 5.346458 9.012748 25 6 0 1.325740 5.921575 8.172213 26 6 0 0.070940 9.646302 2.730031 27 6 0 1.187486 9.285897 1.973620 28 6 0 1.301704 9.710962 0.658680 29 6 0 0.337319 10.494427 0.043738 30 6 0 -0.781234 10.861121 0.785596 31 6 0 -0.893300 10.436210 2.099746 32 1 0 3.996162 11.881731 6.090295 33 1 0 0.807192 12.628747 3.520580 34 1 0 0.900365 7.982369 5.329520 35 1 0 -2.211016 8.978557 4.143423 36 1 0 -2.733789 7.069896 8.960446 37 1 0 -1.020553 6.777194 10.485568 38 1 0 0.630976 5.740793 11.980025 39 1 0 3.191167 4.949499 8.608513 40 1 0 1.514335 5.970470 7.105671 41 1 0 1.960579 8.673581 2.420550 42 1 0 0.460197 10.807764 -0.986861 43 1 0 -1.568156 11.472147 0.357350 44 1 0 -0.941381 11.088197 4.835018 45 1 0 -0.252770 10.114990 6.145847 46 1 0 -0.488811 6.497085 3.635190 47 1 0 -2.263943 6.518208 3.637250 48 1 0 -1.370877 7.426659 2.407122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926377 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795454 0.000000 5 N 5.446430 3.885979 5.610351 2.851487 0.000000 6 N 5.936381 5.187853 6.199065 3.087221 1.350480 7 N 7.632563 5.329551 5.677008 4.513076 2.192174 8 N 2.556075 5.270758 7.407016 2.761550 4.383724 9 N 9.349360 12.699859 13.144103 9.012922 10.177769 10 C 7.217034 5.847257 6.185894 4.073111 2.083091 11 C 6.596626 4.021811 5.278176 3.824256 1.345771 12 C 4.088698 3.015634 5.833346 2.422623 1.446184 13 C 4.036799 2.886377 4.882565 1.403933 2.500467 14 C 2.848636 3.008531 5.879175 2.439746 3.848406 15 C 3.715603 3.808962 5.597709 2.963039 5.059023 16 C 1.737351 4.233433 7.162257 2.933081 4.267824 17 C 1.714705 6.345606 9.526643 4.978048 5.926465 18 C 2.543279 6.358556 8.776420 4.073327 5.346276 19 C 8.189046 11.583241 12.244470 7.978234 9.177927 20 C 3.982950 7.642467 9.473313 4.750202 6.058729 21 C 4.699424 8.734058 10.830314 6.072837 7.052434 22 C 6.073968 9.959529 11.626022 6.959856 7.963192 23 C 6.764816 10.225825 11.206182 6.764761 8.010559 24 C 6.297197 9.316561 9.900818 5.608231 7.150683 25 C 4.981854 7.997108 8.964114 4.470301 6.127098 26 C 5.267686 2.375001 3.626988 2.359588 3.018945 27 C 6.424919 3.624495 2.348469 2.650016 3.666278 28 C 7.595266 4.078340 1.344689 4.035677 4.684279 29 C 7.843592 3.617407 2.352822 4.949387 5.156988 30 C 6.931108 2.343744 3.610120 4.799675 4.716488 31 C 5.610750 1.354533 4.068748 3.687877 3.684024 32 H 8.004059 6.922265 6.827673 4.796022 3.125272 33 H 6.778805 3.415991 5.095963 4.316972 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246681 35 H 2.845503 2.292664 6.231234 3.357268 4.114677 36 H 2.448742 7.256442 10.606465 6.041848 6.850017 37 H 4.423623 8.745573 11.361484 6.575305 7.302192 38 H 6.770359 10.821831 12.674767 7.980909 8.811011 39 H 7.122471 9.755536 9.738037 5.796368 7.478855 40 H 4.926283 7.377170 7.954317 3.623146 5.631033 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877063 4.504802 2.597535 5.993740 6.126446 43 H 7.373272 2.555470 4.509985 5.769251 5.445825 44 H 4.151693 2.316255 6.157916 3.361806 2.072341 45 H 3.496629 3.845478 6.772849 2.721919 2.044253 46 H 4.208787 4.651894 5.471651 2.629846 5.188883 47 H 3.463749 4.389284 6.573069 3.945371 5.962497 48 H 4.611291 3.468068 4.882075 3.364862 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450111 6.443595 0.000000 9 N 9.191968 11.285763 7.632636 0.000000 10 C 1.321785 1.358185 5.746804 9.971479 0.000000 11 C 2.203600 1.322266 5.675252 11.354388 2.087132 12 C 2.434559 3.603242 3.376423 10.049545 3.473544 13 C 3.298542 4.421947 2.970838 10.012510 4.295789 14 C 4.611645 5.903354 2.477701 10.051608 5.733072 15 C 5.743413 6.944867 3.172311 10.365030 6.792024 16 C 4.715921 6.436301 1.304995 8.894184 5.989407 17 C 6.035485 8.042899 2.306719 7.760584 7.351287 18 C 5.249676 7.376240 1.378657 6.862566 6.556931 19 C 8.258401 10.409499 6.486788 1.163181 9.122532 20 C 5.640045 7.879821 2.462897 5.393198 6.865512 21 C 6.551582 8.803871 3.732644 4.832384 7.731849 22 C 7.276986 9.528787 4.877849 3.510261 8.350378 23 C 7.203998 9.418877 5.089921 2.592233 8.186486 24 C 6.382705 8.558189 4.252100 3.510965 7.368795 25 C 5.549487 7.751089 2.871179 4.833634 6.668301 26 C 4.025761 4.383106 4.427475 11.346584 4.661270 27 C 4.400414 4.501911 5.182645 11.510870 4.789657 28 C 5.486636 5.080464 6.532144 12.823988 5.638014 29 C 6.179210 5.532218 7.208577 13.916884 6.309604 30 C 5.919148 5.431499 6.690827 13.791373 6.212127 31 C 4.911364 4.876154 5.366192 12.572855 5.437287 32 H 2.101011 2.151116 6.367331 9.677866 1.081925 33 H 3.232455 2.149209 6.169126 12.297754 3.147015 34 H 3.259031 5.052384 1.909165 8.164060 4.405565 35 H 5.086669 6.132222 3.322114 10.948007 6.144753 36 H 6.905416 8.931129 3.350740 7.717316 8.204688 37 H 6.918048 9.122103 4.073500 5.635882 8.121081 38 H 8.106633 10.337703 5.835993 3.492965 9.147555 39 H 6.643621 8.709077 4.891968 3.494597 7.511282 40 H 5.140412 7.238434 2.525336 5.647573 6.237429 41 H 4.191297 4.574241 4.924600 10.701390 4.596543 42 H 7.127248 6.259280 8.281617 14.917960 7.135565 43 H 6.715964 6.098130 7.452817 14.705652 6.979626 44 H 3.262329 3.955785 4.086579 10.979616 4.118018 45 H 2.523946 4.187082 2.766767 9.224342 3.751687 46 H 5.647113 6.983141 2.990332 9.638430 6.682047 47 H 6.642247 7.932044 3.470390 10.546058 7.752096 48 H 6.087282 6.954632 4.179380 11.327156 6.993962 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392017 1.554173 0.000000 14 C 4.798779 2.543997 1.566131 0.000000 15 C 5.900461 3.918925 2.564087 1.534452 0.000000 16 C 5.454137 2.969521 2.522641 1.504327 2.481264 17 C 7.214230 4.789529 4.817905 3.915590 4.672656 18 C 6.679912 4.387736 4.270434 3.670837 4.346815 19 C 10.391909 8.972303 8.928732 8.920191 9.263475 20 C 7.398471 5.368957 5.283193 4.933640 5.478400 21 C 8.385266 6.411823 6.528691 6.146399 6.769184 22 C 9.267085 7.492008 7.595353 7.344710 7.885267 23 C 9.273062 7.683519 7.629580 7.543541 7.934342 24 C 8.390429 6.839735 6.598435 6.599146 6.872942 25 C 7.412162 5.641160 5.343147 5.237147 5.562529 26 C 3.318742 2.518393 1.525001 2.537999 2.998038 27 C 3.750006 3.587764 2.534549 3.622799 3.664442 28 C 4.414683 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093824 30 C 4.373489 4.400055 3.851707 4.424454 4.634583 31 C 3.677645 3.114000 2.564722 3.127909 3.615239 32 H 3.132068 4.460406 5.220397 6.637047 7.642813 33 H 1.081057 2.859021 3.599912 4.874418 5.924520 34 H 4.410014 2.664942 1.923682 2.471600 3.067172 35 H 4.907348 2.736545 2.168929 1.093389 2.154307 36 H 8.131576 5.747485 5.877202 4.951752 5.671771 37 H 8.624488 6.564739 6.820912 6.312942 7.046933 38 H 10.102368 8.352803 8.556930 8.275479 8.863710 39 H 8.642959 7.296936 6.939617 7.074875 7.214827 40 H 6.866399 5.154959 4.627396 4.613626 4.791190 41 H 4.043541 3.828279 2.726059 3.862697 3.817680 42 H 5.547869 6.138120 5.438361 6.176545 6.057198 43 H 5.015779 5.080936 4.701112 5.099686 5.347006 44 H 2.718238 1.091119 2.189607 2.812001 4.224005 45 H 3.299837 1.091289 2.177408 2.732534 4.178642 46 H 6.089384 4.226983 2.788241 2.170327 1.092454 47 H 6.849583 4.710798 3.515027 2.171380 1.092991 48 H 5.882588 4.241326 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740420 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028623 2.502870 3.717749 1.403200 22 C 5.979282 4.406365 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944539 3.764650 2.452510 2.425280 25 C 4.161826 3.764075 2.486885 3.718497 1.402609 26 C 3.865303 6.247974 5.756493 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127006 8.529816 7.904014 11.855474 8.746311 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224134 7.968031 12.731901 9.097780 31 C 4.534173 6.862472 6.616151 11.492465 7.770223 32 H 6.775204 7.952541 7.069746 8.922543 7.168476 33 H 5.731835 7.624326 7.225375 11.305250 8.091918 34 H 2.424961 4.174892 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607607 2.940670 37 H 4.829055 2.741546 2.729862 4.583108 2.163347 38 H 6.866516 5.069325 4.648185 2.675324 3.408084 39 H 6.187382 5.883517 4.634031 2.675949 3.408586 40 H 3.784226 4.035151 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270168 9.754735 6.898845 42 H 7.643389 10.059172 9.630046 13.925765 10.617331 43 H 6.521598 8.786907 8.671811 13.628014 9.876390 44 H 3.380722 5.140505 5.009569 9.886043 6.131332 45 H 2.556095 3.926755 3.539933 8.133382 4.485733 46 H 2.767020 4.796515 4.187920 8.574013 5.084248 47 H 2.690500 4.482187 4.395344 9.435560 5.581935 48 H 3.436352 5.706913 5.403328 10.241742 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036878 9.077986 9.032043 7.923376 6.713081 27 C 8.699055 9.606448 9.360528 8.138298 7.054100 28 C 10.082315 10.989717 10.719052 9.474671 8.415058 29 C 10.847278 11.854357 11.709785 10.519738 9.378702 30 C 10.332493 11.439693 11.458108 10.362613 9.132391 31 C 8.979040 10.110208 10.190369 9.147510 7.885488 32 H 7.943632 8.395257 8.128023 7.365029 6.854851 33 H 9.105265 10.072001 10.136097 9.237101 8.178798 34 H 5.104357 5.999802 5.847220 4.730688 3.536766 35 H 6.804397 8.074372 8.403293 7.546322 6.171299 36 H 2.932214 4.252795 5.275675 5.288837 4.291821 37 H 1.085023 2.132935 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248799 9.041567 8.664541 7.390545 6.407666 42 H 11.924374 12.920362 12.746741 11.536000 10.416940 43 H 11.065029 12.224426 12.325617 11.275702 10.012770 44 H 7.095834 8.254568 8.567914 7.791591 6.555203 45 H 5.426079 6.526908 6.826066 6.107593 4.917579 46 H 6.441022 7.428544 7.307742 6.150738 4.920202 47 H 6.779437 7.936109 8.091527 7.126725 5.814438 48 H 7.832108 8.935126 8.935183 7.822345 6.540129 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629909 5.619077 6.440091 7.202263 7.211449 33 H 3.172067 3.703020 4.116853 4.106645 3.623222 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106498 36 H 7.302222 8.312809 9.601028 10.033284 9.220305 37 H 8.340953 9.144522 10.515113 11.166622 10.527355 38 H 10.056293 10.630409 12.016029 12.851389 12.390615 39 H 8.145694 8.175628 9.457349 10.594624 10.579475 40 H 5.894180 6.118564 7.456553 8.468910 8.314533 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744963 3.995992 4.936598 4.994396 4.058944 45 H 3.462984 4.491015 5.717397 6.142305 5.437673 46 H 3.324185 3.653526 4.732289 5.436888 5.220202 47 H 4.007456 4.726535 5.637322 5.957366 5.402893 48 H 2.666444 3.192164 3.926548 4.232578 3.843508 31 32 33 34 35 31 C 0.000000 32 H 6.474631 0.000000 33 H 3.117316 4.163052 0.000000 34 H 4.435089 5.036641 4.986960 0.000000 35 H 2.835091 7.123748 4.777175 3.475617 0.000000 36 H 7.860577 8.756926 8.545847 5.217596 5.207685 37 H 9.150224 8.398937 9.278598 5.632691 6.818064 38 H 11.044921 9.150110 10.910416 7.023279 8.942727 39 H 9.441977 7.419250 9.515317 5.019748 8.084178 40 H 7.127329 6.491029 7.595102 2.753072 5.630430 41 H 3.369629 5.282315 4.264236 3.172370 4.523661 42 H 3.390745 7.983895 4.873747 6.933489 6.066399 43 H 2.136478 7.999753 4.121411 6.557028 4.578822 44 H 2.812313 5.156040 2.675546 3.644548 2.557510 45 H 4.109062 4.601943 3.786096 2.558160 3.022567 46 H 4.247105 7.425424 6.268176 2.647005 3.063004 47 H 4.426435 8.600798 6.839896 3.875616 2.512435 48 H 3.062672 7.887872 5.748521 3.742695 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312325 0.000000 38 H 4.712326 2.456640 0.000000 39 H 6.302781 4.960081 4.306718 0.000000 40 H 4.763977 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804995 10.087252 7.326256 5.427366 42 H 11.096040 12.249683 13.922769 11.569299 9.486817 43 H 9.734052 11.176907 13.144245 11.544600 9.236343 44 H 6.031470 7.107723 9.061907 8.306674 6.113717 45 H 4.832186 5.528431 7.345219 6.678902 4.606622 46 H 5.807442 6.876692 8.453530 6.377398 4.041553 47 H 5.372292 6.965095 8.864921 7.545365 5.158037 48 H 6.703048 8.112078 9.924214 8.087387 5.702744 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481226 5.994775 4.537595 0.000000 45 H 4.566663 7.201651 6.089238 1.771889 0.000000 46 H 3.494566 6.391081 6.054788 4.766834 4.410029 47 H 4.896180 6.870490 5.981921 4.905978 4.824388 48 H 3.557189 5.128725 4.539433 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845715721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000024 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3522 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2781 384. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000057 0.000000607 0.000000296 2 9 0.000000223 0.000001085 0.000000623 3 9 -0.000000401 0.000000434 -0.000000048 4 8 -0.000000111 0.000000028 -0.000000294 5 7 0.000000593 -0.000000176 0.000000187 6 7 0.000000781 -0.000000577 0.000000449 7 7 0.000000801 -0.000000560 0.000000406 8 7 -0.000000172 -0.000000001 -0.000000118 9 7 -0.000000458 -0.000001977 -0.000001127 10 6 0.000000853 -0.000000688 0.000000186 11 6 0.000000944 0.000000156 0.000000654 12 6 0.000000454 0.000000083 0.000000327 13 6 0.000000097 0.000000376 0.000000214 14 6 -0.000000177 0.000000561 0.000000145 15 6 -0.000000547 0.000000783 -0.000000016 16 6 -0.000000118 0.000000373 0.000000020 17 6 -0.000000041 0.000000230 -0.000000018 18 6 -0.000000184 -0.000000096 -0.000000011 19 6 -0.000000297 -0.000001717 -0.000000863 20 6 -0.000000191 -0.000000493 -0.000000300 21 6 -0.000000071 -0.000000651 -0.000000427 22 6 -0.000000116 -0.000001055 -0.000000545 23 6 -0.000000387 -0.000001244 -0.000000716 24 6 -0.000000482 -0.000001090 -0.000000812 25 6 -0.000000409 -0.000000734 -0.000000518 26 6 0.000000049 0.000000510 0.000000326 27 6 -0.000000095 0.000000350 -0.000000011 28 6 -0.000000223 0.000000598 0.000000076 29 6 -0.000000043 0.000000929 0.000000383 30 6 0.000000167 0.000001068 0.000000470 31 6 0.000000094 0.000000954 0.000000361 32 1 0.000000904 -0.000001059 0.000000173 33 1 0.000000851 0.000000190 0.000000690 34 1 -0.000000150 -0.000000186 -0.000000060 35 1 -0.000000047 0.000000892 0.000000345 36 1 0.000000036 0.000000178 0.000000052 37 1 0.000000088 -0.000000492 -0.000000157 38 1 -0.000000016 -0.000001184 -0.000000494 39 1 -0.000000579 -0.000001292 -0.000000897 40 1 -0.000000491 -0.000000590 -0.000000580 41 1 -0.000000255 0.000000086 -0.000000116 42 1 -0.000000084 0.000001058 0.000000413 43 1 0.000000225 0.000001350 0.000000721 44 1 0.000000575 0.000000443 0.000000552 45 1 0.000000471 0.000000059 0.000000404 46 1 -0.000000698 0.000000526 -0.000000261 47 1 -0.000000709 0.000000973 -0.000000070 48 1 -0.000000595 0.000000982 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000047 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= 1.82D-12 DEPred=-1.40D-11 R=-1.30D-01 Trust test=-1.30D-01 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.86358756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726738D-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 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 -0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 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D11 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D12 -3.11409 0.00000 0.00000 -0.00000 -0.00000 -3.11409 D13 0.03886 0.00000 0.00000 -0.00000 -0.00000 0.03886 D14 -1.55660 0.00000 0.00000 0.00002 0.00002 -1.55658 D15 2.58037 0.00000 0.00000 0.00002 0.00002 2.58039 D16 0.54176 0.00000 0.00000 0.00002 0.00002 0.54179 D17 1.55215 0.00000 0.00000 0.00002 0.00002 1.55218 D18 -0.59407 0.00000 0.00000 0.00003 0.00003 -0.59404 D19 -2.63267 0.00000 0.00000 0.00003 0.00003 -2.63264 D20 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 D25 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 -0.00000 0.00000 -0.00001 -0.00001 -3.12397 D28 0.01389 0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92765 0.00000 0.00000 0.00001 0.00001 0.92767 D31 3.04234 0.00000 0.00000 0.00001 0.00001 3.04236 D32 -1.12672 0.00000 0.00000 0.00001 0.00001 -1.12670 D33 3.05631 -0.00000 0.00000 0.00001 0.00001 3.05632 D34 -1.11218 0.00000 0.00000 0.00001 0.00001 -1.11217 D35 1.00194 0.00000 0.00000 0.00001 0.00001 1.00195 D36 -1.13999 -0.00000 0.00000 0.00001 0.00001 -1.13998 D37 0.97470 0.00000 0.00000 0.00001 0.00001 0.97471 D38 3.08882 0.00000 0.00000 0.00001 0.00001 3.08884 D39 -1.05738 0.00000 0.00000 0.00000 0.00000 -1.05738 D40 1.07234 0.00000 0.00000 0.00000 0.00000 1.07234 D41 3.13638 0.00000 0.00000 0.00000 0.00000 3.13638 D42 3.11621 0.00000 0.00000 0.00000 0.00000 3.11621 D43 -1.03726 0.00000 0.00000 0.00000 0.00000 -1.03726 D44 1.02678 0.00000 0.00000 0.00000 0.00000 1.02678 D45 1.00880 -0.00000 0.00000 0.00000 0.00000 1.00881 D46 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D47 -1.08063 -0.00000 0.00000 0.00000 0.00000 -1.08062 D48 -0.01116 -0.00000 0.00000 -0.00000 -0.00000 -0.01117 D49 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D50 2.07121 0.00000 0.00000 -0.00000 -0.00000 2.07121 D51 -1.05718 0.00000 0.00000 -0.00000 -0.00000 -1.05718 D52 -2.10988 -0.00000 0.00000 -0.00000 -0.00000 -2.10988 D53 1.04491 -0.00000 0.00000 -0.00000 -0.00000 1.04491 D54 1.00813 -0.00000 0.00000 -0.00000 -0.00000 1.00813 D55 3.10308 -0.00000 0.00000 -0.00000 -0.00000 3.10308 D56 -1.09005 -0.00000 0.00000 -0.00000 -0.00000 -1.09005 D57 -1.13159 0.00000 0.00000 0.00000 0.00000 -1.13159 D58 0.96336 0.00000 0.00000 0.00000 0.00000 0.96336 D59 3.05342 0.00000 0.00000 0.00000 0.00000 3.05342 D60 3.08706 -0.00000 0.00000 -0.00000 -0.00000 3.08706 D61 -1.10117 0.00000 0.00000 0.00000 0.00000 -1.10117 D62 0.98889 0.00000 0.00000 0.00000 0.00000 0.98889 D63 2.36257 -0.00000 0.00000 -0.00001 -0.00001 2.36256 D64 -0.80744 -0.00000 0.00000 -0.00000 -0.00000 -0.80744 D65 -1.76949 -0.00000 0.00000 -0.00001 -0.00001 -1.76949 D66 1.34369 0.00000 0.00000 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0.00000 0.00000 3.13985 D85 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D94 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 -0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D101 -3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000026 0.000004 NO Predicted change in Energy=-1.504836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979009 6.698544 2 9 0 -1.994852 10.816557 2.790161 3 9 0 2.389857 9.347516 -0.042766 4 8 0 1.083861 8.428604 4.478996 5 7 0 1.111219 11.213434 5.091373 6 7 0 2.123746 10.940270 5.942235 7 7 0 2.684210 12.647510 4.567203 8 7 0 -0.489079 7.380162 6.492151 9 7 0 3.766017 4.200579 11.973166 10 6 0 3.039605 11.825019 5.587923 11 6 0 1.462965 12.228913 4.281326 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474970 7.895319 5.809770 17 6 0 -2.183590 7.277624 8.053904 18 6 0 -0.863879 7.030631 7.772014 19 6 0 2.981156 4.682667 11.262832 20 6 0 0.123824 6.434240 8.682000 21 6 0 -0.110430 6.363695 10.063709 22 6 0 0.820131 5.787979 10.913045 23 6 0 2.016449 5.274526 10.390344 24 6 0 2.266072 5.346416 9.012744 25 6 0 1.325721 5.921535 8.172208 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187494 9.285900 1.973626 28 6 0 1.301715 9.710970 0.658688 29 6 0 0.337330 10.494434 0.043745 30 6 0 -0.781226 10.861124 0.785600 31 6 0 -0.893295 10.436210 2.099749 32 1 0 3.996169 11.881743 6.090248 33 1 0 0.807136 12.628782 3.520617 34 1 0 0.900369 7.982360 5.329519 35 1 0 -2.211014 8.978549 4.143419 36 1 0 -2.733787 7.069900 8.960447 37 1 0 -1.020523 6.777261 10.485574 38 1 0 0.631004 5.740856 11.980034 39 1 0 3.191132 4.949427 8.608506 40 1 0 1.514302 5.970402 7.105662 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460211 10.807774 -0.986853 43 1 0 -1.568148 11.472149 0.357354 44 1 0 -0.941387 11.088182 4.835031 45 1 0 -0.252760 10.114977 6.145854 46 1 0 -0.488802 6.497080 3.635188 47 1 0 -2.263935 6.518200 3.637243 48 1 0 -1.370867 7.426655 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446426 3.885970 5.610343 2.851496 0.000000 6 N 5.936393 5.187844 6.199026 3.087215 1.350480 7 N 7.632557 5.329529 5.677008 4.513099 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383732 9 N 9.349359 12.699856 13.144101 9.012921 10.177778 10 C 7.217042 5.847240 6.185859 4.073117 2.083091 11 C 6.596613 4.021793 5.278196 3.824283 1.345771 12 C 4.088689 3.015638 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882564 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715609 3.808964 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358553 8.776419 4.073327 5.346278 19 C 8.189045 11.583239 12.244468 7.978233 9.177935 20 C 3.982950 7.642465 9.473311 4.750201 6.058733 21 C 4.699424 8.734044 10.830302 6.072825 7.052412 22 C 6.073968 9.959517 11.626011 6.959845 7.963175 23 C 6.764815 10.225822 11.206180 6.764760 8.010566 24 C 6.297195 9.316569 9.900827 5.608242 7.150716 25 C 4.981851 7.997117 8.964124 4.470314 6.127132 26 C 5.267684 2.375002 3.626988 2.359587 3.018938 27 C 6.424919 3.624495 2.348469 2.650014 3.666272 28 C 7.595266 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949385 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716476 31 C 5.610747 1.354533 4.068748 3.687877 3.684015 32 H 8.004073 6.922248 6.827620 4.796023 3.125272 33 H 6.778779 3.415972 5.096019 4.317008 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606464 6.041847 6.850013 37 H 4.423624 8.745549 11.361463 6.575283 7.302148 38 H 6.770361 10.821813 12.674749 7.980892 8.810980 39 H 7.122469 9.755552 9.738056 5.796388 7.478907 40 H 4.926279 7.377190 7.954339 3.623177 5.631094 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126434 43 H 7.373270 2.555470 4.509984 5.769250 5.445812 44 H 4.151672 2.316261 6.157922 3.361807 2.072339 45 H 3.496627 3.845488 6.772845 2.721916 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389286 6.573072 3.945369 5.962498 48 H 4.611296 3.468071 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443612 0.000000 9 N 9.191986 11.285798 7.632635 0.000000 10 C 1.321785 1.358185 5.746824 9.971514 0.000000 11 C 2.203600 1.322266 5.675263 11.354408 2.087132 12 C 2.434560 3.603242 3.376420 10.049537 3.473545 13 C 3.298534 4.421953 2.970837 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743408 6.944873 3.172309 10.365027 6.792022 16 C 4.715933 6.436308 1.304995 8.894183 5.989419 17 C 6.035500 8.042899 2.306719 7.760583 7.351301 18 C 5.249692 7.376251 1.378657 6.862565 6.556950 19 C 8.258420 10.409532 6.486787 1.163181 9.122565 20 C 5.640063 7.879839 2.462896 5.393198 6.865537 21 C 6.551574 8.803858 3.732640 4.832384 7.731845 22 C 7.276982 9.528781 4.877846 3.510262 8.350380 23 C 7.204016 9.418906 5.089920 2.592233 8.186517 24 C 6.382749 8.558250 4.252102 3.510965 7.368856 25 C 5.549534 7.751148 2.871181 4.833634 6.668362 26 C 4.025739 4.383102 4.427475 11.346582 4.661252 27 C 4.400383 4.501912 5.182644 11.510867 4.789632 28 C 5.486601 5.080457 6.532143 12.823985 5.637980 29 C 6.179178 5.532201 7.208577 13.916881 6.309568 30 C 5.919122 5.431476 6.690827 13.791370 6.212096 31 C 4.911345 4.876137 5.366191 12.572852 5.437264 32 H 2.101011 2.151116 6.367354 9.677912 1.081925 33 H 3.232455 2.149208 6.169132 12.297770 3.147015 34 H 3.259035 5.052410 1.909167 8.164058 4.405580 35 H 5.086672 6.132217 3.322114 10.948005 6.144752 36 H 6.905432 8.931126 3.350740 7.717313 8.204701 37 H 6.918020 9.122061 4.073494 5.635883 8.121052 38 H 8.106614 10.337678 5.835989 3.492965 9.147540 39 H 6.643682 8.709167 4.891972 3.494596 7.511368 40 H 5.140484 7.238524 2.525342 5.647573 6.237517 41 H 4.191265 4.574254 4.924600 10.701387 4.596523 42 H 7.127213 6.259259 8.281616 14.917957 7.135526 43 H 6.715941 6.098101 7.452817 14.705649 6.979595 44 H 3.262333 3.955779 4.086568 10.979603 4.118018 45 H 2.523955 4.187081 2.766764 9.224328 3.751692 46 H 5.647107 6.983154 2.990330 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087270 6.954634 4.179378 11.327152 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969518 2.522641 1.504326 2.481264 17 C 7.214220 4.789518 4.817902 3.915590 4.672661 18 C 6.679913 4.387726 4.270431 3.670836 4.346816 19 C 10.391928 8.972295 8.928729 8.920190 9.263473 20 C 7.398478 5.368948 5.283189 4.933639 5.478400 21 C 8.385243 6.411793 6.528675 6.146394 6.769188 22 C 9.267069 7.491982 7.595339 7.344705 7.885270 23 C 9.273077 7.683511 7.629576 7.543539 7.934340 24 C 8.390474 6.839745 6.598442 6.599148 6.872935 25 C 7.412207 5.641173 5.343157 5.237149 5.562522 26 C 3.318750 2.518393 1.525001 2.538000 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729557 3.809677 4.770186 4.655597 29 C 4.715142 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400057 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220391 6.637049 7.642809 33 H 1.081057 2.859019 3.599930 4.874422 5.924535 34 H 4.410039 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131563 5.747473 5.877198 4.951753 5.671777 37 H 8.624437 6.564692 6.820886 6.312934 7.046941 38 H 10.102334 8.352766 8.556911 8.275474 8.863716 39 H 8.643030 7.296960 6.939634 7.074879 7.214817 40 H 6.866474 5.154993 4.627421 4.613631 4.791176 41 H 4.043569 3.828277 2.726058 3.862698 3.817681 42 H 5.547870 6.138120 5.438361 6.176545 6.057201 43 H 5.015764 5.080938 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089401 4.226982 2.788240 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486884 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291531 6.763581 27 C 4.872210 7.236516 6.551006 10.521232 7.366522 28 C 6.127007 8.529815 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731898 9.097777 31 C 4.534173 6.862469 6.616148 11.492463 7.770220 32 H 6.775220 7.952564 7.069773 8.922588 7.168510 33 H 5.731832 7.624304 7.225369 11.305264 8.091918 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408586 40 H 3.784228 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131445 6.270167 9.754733 6.898843 42 H 7.643389 10.059171 9.630045 13.925763 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380710 5.140482 5.009550 9.886030 6.131315 45 H 2.556097 3.926746 3.539923 8.133368 4.485720 46 H 2.767021 4.796520 4.187922 8.574011 5.084248 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077973 9.032040 7.923385 6.713091 27 C 8.699042 9.606436 9.360526 8.138307 7.054111 28 C 10.082302 10.989705 10.719049 9.474680 8.415068 29 C 10.847265 11.854345 11.709782 10.519746 9.378711 30 C 10.332479 11.439680 11.458105 10.362621 9.132400 31 C 8.979025 10.110195 10.190366 9.147518 7.885497 32 H 7.943639 8.395270 8.128065 7.365101 6.854920 33 H 9.105234 10.071978 10.136107 9.237142 8.178838 34 H 5.104345 5.999792 5.847218 4.730696 3.536779 35 H 6.804392 8.074368 8.403291 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041555 8.664539 7.390555 6.407677 42 H 11.924361 12.920350 12.746738 11.536008 10.416949 43 H 11.065015 12.224413 12.325614 11.275709 10.012778 44 H 7.095797 8.254535 8.567899 7.791595 6.555209 45 H 5.426045 6.526877 6.826051 6.107597 4.917588 46 H 6.441028 7.428548 7.307740 6.150729 4.920193 47 H 6.779449 7.936119 8.091526 7.126714 5.814426 48 H 7.832110 8.935127 8.935181 7.822339 6.540123 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629885 5.619041 6.440045 7.202216 7.211410 33 H 3.172094 3.703068 4.116901 4.106677 3.623234 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059574 4.106498 36 H 7.302219 8.312807 9.601027 10.033282 9.220303 37 H 8.340929 9.144499 10.515090 11.166599 10.527331 38 H 10.056274 10.630391 12.016011 12.851371 12.390596 39 H 8.145712 8.175646 9.457367 10.594641 10.579492 40 H 5.894203 6.118588 7.456575 8.468931 8.314553 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994404 4.058952 45 H 3.462985 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653529 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192166 3.926551 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036653 4.986989 0.000000 35 H 2.835091 7.123748 4.777166 3.475619 0.000000 36 H 7.860574 8.756950 8.545820 5.217596 5.207686 37 H 9.150199 8.398918 9.278538 5.632672 6.818055 38 H 11.044901 9.150105 10.910375 7.023265 8.942721 39 H 9.441993 7.419347 9.515384 5.019764 8.084182 40 H 7.127350 6.491123 7.595173 2.753102 5.630436 41 H 3.369629 5.282282 4.264290 3.172367 4.523661 42 H 3.390745 7.983843 4.873778 6.933488 6.066398 43 H 2.136478 7.999715 4.121408 6.557029 4.578821 44 H 2.812320 5.156042 2.675531 3.644546 2.557505 45 H 4.109068 4.601950 3.786088 2.558157 3.022578 46 H 4.247108 7.425421 6.268201 2.647000 3.063004 47 H 4.426437 8.600798 6.839904 3.875614 2.512435 48 H 3.062674 7.887859 5.748539 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312342 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763966 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804974 10.087234 7.326275 5.427391 42 H 11.096039 12.249661 13.922750 11.569316 9.486837 43 H 9.734049 11.176883 13.144226 11.544616 9.236361 44 H 6.031446 7.107668 9.061863 8.306692 6.113742 45 H 4.832176 5.528380 7.345177 6.678919 4.606652 46 H 5.807448 6.876701 8.453537 6.377385 4.041535 47 H 5.372302 6.965115 8.864936 7.545348 5.158012 48 H 6.703054 8.112083 9.924218 8.087378 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994784 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494568 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824393 48 H 3.557190 5.128729 4.539436 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845334668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000026 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2849 2421. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000054 0.000000640 0.000000231 2 9 0.000000382 0.000001022 0.000000658 3 9 -0.000000331 0.000000408 -0.000000082 4 8 -0.000000114 -0.000000085 0.000000096 5 7 0.000000589 -0.000000155 0.000000573 6 7 0.000000627 -0.000000542 0.000000075 7 7 0.000001132 -0.000000447 0.000000661 8 7 -0.000000136 0.000000048 -0.000000104 9 7 -0.000000396 -0.000002009 -0.000001065 10 6 0.000000883 -0.000000583 0.000000240 11 6 0.000000812 -0.000000220 0.000000345 12 6 0.000000404 0.000000247 0.000000409 13 6 -0.000000020 0.000000234 0.000000122 14 6 -0.000000130 0.000000669 0.000000131 15 6 -0.000000587 0.000000771 -0.000000109 16 6 -0.000000171 0.000000454 0.000000109 17 6 -0.000000068 0.000000168 0.000000106 18 6 -0.000000161 -0.000000080 -0.000000209 19 6 -0.000000460 -0.000001626 -0.000001003 20 6 -0.000000196 -0.000000513 -0.000000349 21 6 -0.000000083 -0.000000694 -0.000000239 22 6 -0.000000165 -0.000001056 -0.000000486 23 6 -0.000000249 -0.000001306 -0.000000747 24 6 -0.000000384 -0.000001124 -0.000000686 25 6 -0.000000372 -0.000000695 -0.000000582 26 6 -0.000000054 0.000000569 0.000000127 27 6 -0.000000191 0.000000399 0.000000053 28 6 -0.000000183 0.000000573 0.000000113 29 6 -0.000000076 0.000000919 0.000000321 30 6 0.000000092 0.000001094 0.000000537 31 6 0.000000152 0.000000856 0.000000520 32 1 0.000000895 -0.000001047 0.000000207 33 1 0.000000809 0.000000235 0.000000609 34 1 -0.000000166 -0.000000057 -0.000000237 35 1 -0.000000001 0.000000869 0.000000337 36 1 -0.000000035 0.000000194 0.000000060 37 1 0.000000076 -0.000000537 -0.000000162 38 1 -0.000000043 -0.000001198 -0.000000518 39 1 -0.000000593 -0.000001256 -0.000000919 40 1 -0.000000471 -0.000000585 -0.000000547 41 1 -0.000000296 0.000000122 -0.000000162 42 1 -0.000000088 0.000001087 0.000000355 43 1 0.000000224 0.000001369 0.000000691 44 1 0.000000601 0.000000430 0.000000583 45 1 0.000000482 -0.000000006 0.000000293 46 1 -0.000000708 0.000000518 -0.000000261 47 1 -0.000000691 0.000000984 -0.000000077 48 1 -0.000000597 0.000000942 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002009 RMS 0.000000586 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 0.000000040 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -1.32D-11 DEPred=-1.50D-11 R= 8.76D-01 Trust test= 8.76D-01 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.33696822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 -0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 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0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.632002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979010 6.698545 2 9 0 -1.994854 10.816559 2.790160 3 9 0 2.389846 9.347509 -0.042774 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111223 11.213432 5.091374 6 7 0 2.123735 10.940273 5.942256 7 7 0 2.684234 12.647487 4.567207 8 7 0 -0.489078 7.380169 6.492153 9 7 0 3.766021 4.200585 11.973165 10 6 0 3.039606 11.825010 5.587945 11 6 0 1.462991 12.228895 4.281316 12 6 0 -0.109882 10.438927 5.113590 13 6 0 -0.053388 9.196323 4.181820 14 6 0 -1.352374 8.343996 4.379155 15 6 0 -1.368981 7.118757 3.455545 16 6 0 -1.474970 7.895325 5.809772 17 6 0 -2.183590 7.277623 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981160 4.682672 11.262832 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110440 6.363673 10.063706 22 6 0 0.820122 5.787957 10.913042 23 6 0 2.016452 5.274529 10.390344 24 6 0 2.266086 5.346444 9.012747 25 6 0 1.325734 5.921561 8.172211 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187488 9.285898 1.973621 28 6 0 1.301707 9.710965 0.658682 29 6 0 0.337321 10.494430 0.043740 30 6 0 -0.781233 10.861122 0.785597 31 6 0 -0.893299 10.436210 2.099747 32 1 0 3.996162 11.881734 6.090285 33 1 0 0.807177 12.628757 3.520590 34 1 0 0.900366 7.982367 5.329520 35 1 0 -2.211015 8.978554 4.143421 36 1 0 -2.733788 7.069898 8.960446 37 1 0 -1.020543 6.777218 10.485570 38 1 0 0.630986 5.740815 11.980028 39 1 0 3.191156 4.949474 8.608511 40 1 0 1.514324 5.970447 7.105668 41 1 0 1.960581 8.673583 2.420551 42 1 0 0.460200 10.807768 -0.986859 43 1 0 -1.568155 11.472148 0.357351 44 1 0 -0.941383 11.088192 4.835020 45 1 0 -0.252768 10.114986 6.145849 46 1 0 -0.488807 6.497083 3.635189 47 1 0 -2.263940 6.518205 3.637248 48 1 0 -1.370873 7.426657 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926375 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246522 4.795454 0.000000 5 N 5.446428 3.885976 5.610349 2.851489 0.000000 6 N 5.936383 5.187850 6.199056 3.087219 1.350480 7 N 7.632560 5.329546 5.677010 4.513082 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383726 9 N 9.349360 12.699858 13.144104 9.012922 10.177771 10 C 7.217035 5.847253 6.185886 4.073112 2.083091 11 C 6.596622 4.021807 5.278181 3.824263 1.345771 12 C 4.088694 3.015635 5.833346 2.422624 1.446184 13 C 4.036798 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715606 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345604 9.526643 4.978048 5.926463 18 C 2.543279 6.358555 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978234 9.177929 20 C 3.982950 7.642466 9.473313 4.750202 6.058730 21 C 4.699424 8.734053 10.830311 6.072833 7.052426 22 C 6.073968 9.959525 11.626020 6.959852 7.963186 23 C 6.764815 10.225824 11.206183 6.764761 8.010561 24 C 6.297196 9.316564 9.900823 5.608235 7.150694 25 C 4.981853 7.997111 8.964119 4.470306 6.127109 26 C 5.267685 2.375001 3.626988 2.359588 3.018944 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595266 4.078340 1.344689 4.035677 4.684277 29 C 7.843591 3.617407 2.352822 4.949387 5.156986 30 C 6.931107 2.343744 3.610120 4.799675 4.716485 31 C 5.610748 1.354533 4.068748 3.687878 3.684022 32 H 8.004061 6.922261 6.827661 4.796022 3.125272 33 H 6.778797 3.415987 5.095978 4.316982 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246684 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256440 10.606465 6.041848 6.850015 37 H 4.423623 8.745564 11.361478 6.575298 7.302176 38 H 6.770360 10.821825 12.674762 7.980903 8.811000 39 H 7.122470 9.755541 9.738045 5.796376 7.478873 40 H 4.926282 7.377177 7.954326 3.623157 5.631054 41 H 6.561192 4.513804 2.589675 2.250744 3.782266 42 H 8.877062 4.504802 2.597535 5.993740 6.126444 43 H 7.373271 2.555470 4.509985 5.769251 5.445821 44 H 4.151687 2.316255 6.157917 3.361806 2.072340 45 H 3.496626 3.845479 6.772849 2.721918 2.044253 46 H 4.208789 4.651895 5.471653 2.629845 5.188884 47 H 3.463752 4.389284 6.573070 3.945371 5.962497 48 H 4.611292 3.468070 4.882076 3.364861 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450115 6.443599 0.000000 9 N 9.191973 11.285772 7.632635 0.000000 10 C 1.321785 1.358185 5.746809 9.971488 0.000000 11 C 2.203600 1.322266 5.675255 11.354394 2.087132 12 C 2.434560 3.603242 3.376422 10.049543 3.473545 13 C 3.298539 4.421949 2.970838 10.012509 4.295788 14 C 4.611645 5.903355 2.477701 10.051607 5.733072 15 C 5.743412 6.944869 3.172310 10.365029 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989409 17 C 6.035487 8.042898 2.306719 7.760583 7.351289 18 C 5.249679 7.376242 1.378657 6.862566 6.556935 19 C 8.258406 10.409507 6.486788 1.163181 9.122540 20 C 5.640049 7.879825 2.462897 5.393198 6.865518 21 C 6.551576 8.803864 3.732643 4.832384 7.731845 22 C 7.276982 9.528782 4.877848 3.510261 8.350375 23 C 7.204002 9.418884 5.089921 2.592233 8.186494 24 C 6.382719 8.558207 4.252101 3.510965 7.368814 25 C 5.549502 7.751107 2.871180 4.833634 6.668320 26 C 4.025755 4.383106 4.427476 11.346584 4.661266 27 C 4.400407 4.501912 5.182645 11.510870 4.789652 28 C 5.486628 5.080464 6.532144 12.823988 5.638006 29 C 6.179202 5.532215 7.208577 13.916884 6.309596 30 C 5.919141 5.431494 6.690827 13.791373 6.212120 31 C 4.911359 4.876151 5.366192 12.572855 5.437282 32 H 2.101011 2.151116 6.367336 9.677877 1.081925 33 H 3.232455 2.149209 6.169128 12.297758 3.147015 34 H 3.259031 5.052391 1.909166 8.164060 4.405569 35 H 5.086670 6.132221 3.322114 10.948007 6.144753 36 H 6.905418 8.931126 3.350740 7.717315 8.204689 37 H 6.918035 9.122086 4.073498 5.635882 8.121068 38 H 8.106624 10.337692 5.835992 3.492965 9.147546 39 H 6.643641 8.709105 4.891970 3.494597 7.511310 40 H 5.140436 7.238463 2.525338 5.647573 6.237457 41 H 4.191290 4.574245 4.924601 10.701391 4.596539 42 H 7.127239 6.259276 8.281617 14.917961 7.135556 43 H 6.715959 6.098124 7.452817 14.705652 6.979619 44 H 3.262330 3.955783 4.086576 10.979613 4.118018 45 H 2.523948 4.187082 2.766766 9.224339 3.751688 46 H 5.647112 6.983145 2.990331 9.638429 6.682047 47 H 6.642247 7.932046 3.470389 10.546057 7.752097 48 H 6.087278 6.954634 4.179379 11.327154 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214226 4.789525 4.817904 3.915590 4.672657 18 C 6.679912 4.387733 4.270434 3.670837 4.346815 19 C 10.391914 8.972301 8.928732 8.920191 9.263474 20 C 7.398472 5.368955 5.283192 4.933640 5.478400 21 C 8.385258 6.411813 6.528686 6.146397 6.769185 22 C 9.267078 7.492000 7.595349 7.344708 7.885268 23 C 9.273066 7.683517 7.629579 7.543541 7.934341 24 C 8.390443 6.839740 6.598438 6.599147 6.872939 25 C 7.412176 5.641166 5.343151 5.237148 5.562526 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750012 3.587764 2.534549 3.622800 3.664442 28 C 4.414687 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634584 31 C 3.677644 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220396 6.637047 7.642812 33 H 1.081057 2.859020 3.599917 4.874420 5.924525 34 H 4.410020 2.664942 1.923682 2.471600 3.067171 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131572 5.747481 5.877201 4.951752 5.671773 37 H 8.624470 6.564723 6.820903 6.312940 7.046936 38 H 10.102355 8.352791 8.556924 8.275478 8.863712 39 H 8.642982 7.296946 6.939624 7.074877 7.214824 40 H 6.866424 5.154972 4.627406 4.613628 4.791185 41 H 4.043549 3.828279 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057199 43 H 5.015776 5.080936 4.701112 5.099686 5.347007 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732534 4.178643 46 H 6.089389 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241325 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756493 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127007 8.529816 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534173 6.862471 6.616150 11.492465 7.770222 32 H 6.775207 7.952545 7.069752 8.922554 7.168484 33 H 5.731834 7.624319 7.225373 11.305254 8.091918 34 H 2.424962 4.174892 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059172 9.630046 13.925766 10.617331 43 H 6.521597 8.786906 8.671810 13.628013 9.876390 44 H 3.380719 5.140499 5.009564 9.886040 6.131327 45 H 2.556095 3.926751 3.539930 8.133379 4.485729 46 H 2.767021 4.796516 4.187920 8.574012 5.084248 47 H 2.690501 4.482190 4.395345 9.435560 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036874 9.077982 9.032043 7.923380 6.713085 27 C 8.699052 9.606445 9.360529 8.138303 7.054105 28 C 10.082311 10.989714 10.719052 9.474675 8.415063 29 C 10.847274 11.854354 11.709785 10.519742 9.378706 30 C 10.332489 11.439689 11.458108 10.362617 9.132395 31 C 8.979035 10.110204 10.190368 9.147513 7.885492 32 H 7.943630 8.395257 8.128033 7.365050 6.854872 33 H 9.105254 10.071993 10.136100 9.237114 8.178811 34 H 5.104353 5.999799 5.847220 4.730692 3.536771 35 H 6.804395 8.074371 8.403293 7.546323 6.171300 36 H 2.932216 4.252796 5.275674 5.288835 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248796 9.041564 8.664542 7.390550 6.407671 42 H 11.924370 12.920359 12.746741 11.536004 10.416944 43 H 11.065025 12.224422 12.325617 11.275705 10.012773 44 H 7.095823 8.254558 8.567910 7.791594 6.555207 45 H 5.426068 6.526898 6.826062 6.107596 4.917583 46 H 6.441024 7.428546 7.307741 6.150735 4.920198 47 H 6.779441 7.936113 8.091527 7.126721 5.814434 48 H 7.832109 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629904 5.619069 6.440081 7.202252 7.211440 33 H 3.172075 3.703033 4.116866 4.106654 3.623226 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302221 8.312809 9.601028 10.033283 9.220304 37 H 8.340945 9.144515 10.515106 11.166614 10.527347 38 H 10.056287 10.630404 12.016024 12.851384 12.390609 39 H 8.145701 8.175636 9.457356 10.594631 10.579482 40 H 5.894189 6.118574 7.456562 8.468919 8.314541 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995993 4.936599 4.994397 4.058945 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324186 3.653528 4.732291 5.436890 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474624 0.000000 33 H 3.117319 4.163052 0.000000 34 H 4.435089 5.036644 4.986968 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860575 8.756930 8.545839 5.217595 5.207685 37 H 9.150216 8.398926 9.278578 5.632684 6.818061 38 H 11.044914 9.150103 10.910402 7.023274 8.942725 39 H 9.441983 7.419281 9.515339 5.019754 8.084180 40 H 7.127337 6.491059 7.595125 2.753083 5.630432 41 H 3.369629 5.282307 4.264250 3.172370 4.523660 42 H 3.390745 7.983883 4.873755 6.933489 6.066398 43 H 2.136478 7.999744 4.121411 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644547 2.557509 45 H 4.109063 4.601945 3.786094 2.558159 3.022569 46 H 4.247107 7.425423 6.268184 2.647003 3.063004 47 H 4.426435 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887869 5.748526 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312331 0.000000 38 H 4.712328 2.456640 0.000000 39 H 6.302778 4.960081 4.306718 0.000000 40 H 4.763973 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804989 10.087247 7.326264 5.427376 42 H 11.096040 12.249676 13.922763 11.569306 9.486825 43 H 9.734050 11.176898 13.144238 11.544606 9.236350 44 H 6.031463 7.107706 9.061894 8.306682 6.113727 45 H 4.832182 5.528414 7.345206 6.678910 4.606634 46 H 5.807444 6.876695 8.453532 6.377394 4.041547 47 H 5.372296 6.965102 8.864926 7.545359 5.158028 48 H 6.703050 8.112080 9.924215 8.087384 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481227 5.994777 4.537597 0.000000 45 H 4.566662 7.201651 6.089239 1.771889 0.000000 46 H 3.494567 6.391083 6.054790 4.766833 4.410028 47 H 4.896181 6.870491 5.981921 4.905976 4.824389 48 H 3.557189 5.128727 4.539435 4.414294 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845303173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000018 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3145 1505. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000051 0.000000622 0.000000255 2 9 0.000000246 0.000001078 0.000000611 3 9 -0.000000387 0.000000428 -0.000000060 4 8 -0.000000129 0.000000040 -0.000000261 5 7 0.000000714 -0.000000067 0.000000208 6 7 0.000000708 -0.000000587 0.000000384 7 7 0.000000765 -0.000000476 0.000000318 8 7 -0.000000196 0.000000012 -0.000000105 9 7 -0.000000439 -0.000001988 -0.000001110 10 6 0.000000847 -0.000000783 0.000000300 11 6 0.000000839 0.000000046 0.000000615 12 6 0.000000473 0.000000121 0.000000346 13 6 0.000000069 0.000000372 0.000000182 14 6 -0.000000180 0.000000573 0.000000146 15 6 -0.000000554 0.000000782 -0.000000026 16 6 -0.000000138 0.000000372 0.000000055 17 6 -0.000000020 0.000000226 -0.000000011 18 6 -0.000000125 -0.000000101 -0.000000063 19 6 -0.000000351 -0.000001685 -0.000000907 20 6 -0.000000197 -0.000000485 -0.000000343 21 6 -0.000000059 -0.000000664 -0.000000380 22 6 -0.000000103 -0.000001061 -0.000000544 23 6 -0.000000360 -0.000001256 -0.000000722 24 6 -0.000000487 -0.000001090 -0.000000776 25 6 -0.000000392 -0.000000738 -0.000000518 26 6 0.000000060 0.000000505 0.000000305 27 6 -0.000000151 0.000000364 0.000000044 28 6 -0.000000198 0.000000583 0.000000085 29 6 -0.000000044 0.000000931 0.000000358 30 6 0.000000127 0.000001081 0.000000500 31 6 0.000000129 0.000000920 0.000000401 32 1 0.000000958 -0.000001047 0.000000202 33 1 0.000000886 0.000000182 0.000000715 34 1 -0.000000134 -0.000000181 -0.000000079 35 1 -0.000000038 0.000000874 0.000000353 36 1 0.000000005 0.000000175 0.000000078 37 1 0.000000072 -0.000000499 -0.000000154 38 1 -0.000000028 -0.000001186 -0.000000505 39 1 -0.000000586 -0.000001280 -0.000000904 40 1 -0.000000488 -0.000000587 -0.000000571 41 1 -0.000000261 0.000000090 -0.000000123 42 1 -0.000000085 0.000001064 0.000000397 43 1 0.000000224 0.000001355 0.000000711 44 1 0.000000585 0.000000431 0.000000571 45 1 0.000000479 0.000000060 0.000000366 46 1 -0.000000704 0.000000526 -0.000000264 47 1 -0.000000707 0.000000971 -0.000000073 48 1 -0.000000596 0.000000973 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001988 RMS 0.000000585 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 0.000000038 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= 3.00D-11 DEPred=-7.63D-12 R=-3.93D+00 Trust test=-3.93D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.06828204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.921062D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979010 6.698544 2 9 0 -1.994852 10.816557 2.790160 3 9 0 2.389856 9.347515 -0.042766 4 8 0 1.083861 8.428605 4.478996 5 7 0 1.111219 11.213435 5.091373 6 7 0 2.123745 10.940271 5.942236 7 7 0 2.684210 12.647510 4.567203 8 7 0 -0.489079 7.380162 6.492151 9 7 0 3.766017 4.200578 11.973165 10 6 0 3.039604 11.825020 5.587924 11 6 0 1.462966 12.228913 4.281325 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474970 7.895320 5.809770 17 6 0 -2.183590 7.277625 8.053904 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981156 4.682667 11.262832 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110430 6.363695 10.063709 22 6 0 0.820131 5.787978 10.913045 23 6 0 2.016449 5.274525 10.390344 24 6 0 2.266073 5.346416 9.012744 25 6 0 1.325721 5.921535 8.172208 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187494 9.285900 1.973626 28 6 0 1.301715 9.710969 0.658688 29 6 0 0.337330 10.494434 0.043745 30 6 0 -0.781226 10.861124 0.785600 31 6 0 -0.893295 10.436210 2.099749 32 1 0 3.996168 11.881744 6.090249 33 1 0 0.807137 12.628781 3.520615 34 1 0 0.900369 7.982360 5.329519 35 1 0 -2.211014 8.978549 4.143419 36 1 0 -2.733786 7.069901 8.960447 37 1 0 -1.020523 6.777259 10.485574 38 1 0 0.631003 5.740854 11.980033 39 1 0 3.191133 4.949428 8.608506 40 1 0 1.514302 5.970403 7.105662 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460211 10.807774 -0.986853 43 1 0 -1.568148 11.472149 0.357354 44 1 0 -0.941387 11.088182 4.835031 45 1 0 -0.252760 10.114978 6.145854 46 1 0 -0.488802 6.497080 3.635189 47 1 0 -2.263935 6.518200 3.637243 48 1 0 -1.370866 7.426654 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446426 3.885970 5.610343 2.851496 0.000000 6 N 5.936392 5.187844 6.199027 3.087215 1.350480 7 N 7.632557 5.329530 5.677008 4.513098 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383732 9 N 9.349359 12.699857 13.144101 9.012921 10.177778 10 C 7.217041 5.847241 6.185860 4.073117 2.083091 11 C 6.596612 4.021794 5.278195 3.824282 1.345771 12 C 4.088689 3.015638 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882564 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715609 3.808965 5.597711 2.963036 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358553 8.776419 4.073327 5.346278 19 C 8.189045 11.583239 12.244468 7.978234 9.177936 20 C 3.982950 7.642465 9.473311 4.750201 6.058734 21 C 4.699424 8.734045 10.830302 6.072825 7.052413 22 C 6.073968 9.959517 11.626011 6.959845 7.963176 23 C 6.764815 10.225823 11.206180 6.764760 8.010567 24 C 6.297195 9.316569 9.900827 5.608242 7.150716 25 C 4.981852 7.997117 8.964124 4.470314 6.127132 26 C 5.267684 2.375002 3.626988 2.359587 3.018939 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949385 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716476 31 C 5.610747 1.354533 4.068748 3.687877 3.684015 32 H 8.004072 6.922249 6.827623 4.796023 3.125272 33 H 6.778779 3.415972 5.096017 4.317007 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606464 6.041847 6.850012 37 H 4.423624 8.745549 11.361463 6.575284 7.302149 38 H 6.770361 10.821813 12.674749 7.980893 8.810981 39 H 7.122469 9.755552 9.738055 5.796388 7.478907 40 H 4.926279 7.377190 7.954339 3.623177 5.631094 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126435 43 H 7.373270 2.555470 4.509985 5.769250 5.445812 44 H 4.151671 2.316261 6.157922 3.361807 2.072339 45 H 3.496626 3.845488 6.772845 2.721916 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389286 6.573072 3.945369 5.962498 48 H 4.611296 3.468071 4.882077 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443612 0.000000 9 N 9.191987 11.285798 7.632635 0.000000 10 C 1.321785 1.358185 5.746824 9.971514 0.000000 11 C 2.203600 1.322266 5.675263 11.354409 2.087132 12 C 2.434560 3.603242 3.376420 10.049538 3.473545 13 C 3.298534 4.421953 2.970837 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172308 10.365027 6.792023 16 C 4.715933 6.436308 1.304995 8.894183 5.989419 17 C 6.035499 8.042899 2.306719 7.760582 7.351300 18 C 5.249692 7.376251 1.378657 6.862565 6.556950 19 C 8.258420 10.409532 6.486787 1.163181 9.122566 20 C 5.640063 7.879839 2.462896 5.393198 6.865537 21 C 6.551575 8.803859 3.732641 4.832384 7.731846 22 C 7.276983 9.528782 4.877846 3.510262 8.350380 23 C 7.204017 9.418906 5.089920 2.592233 8.186518 24 C 6.382749 8.558250 4.252102 3.510965 7.368856 25 C 5.549534 7.751147 2.871181 4.833634 6.668362 26 C 4.025740 4.383102 4.427475 11.346582 4.661252 27 C 4.400384 4.501912 5.182644 11.510867 4.789633 28 C 5.486602 5.080458 6.532143 12.823985 5.637981 29 C 6.179178 5.532201 7.208577 13.916881 6.309569 30 C 5.919123 5.431476 6.690827 13.791370 6.212097 31 C 4.911345 4.876137 5.366191 12.572853 5.437265 32 H 2.101011 2.151116 6.367354 9.677912 1.081925 33 H 3.232455 2.149209 6.169132 12.297771 3.147015 34 H 3.259035 5.052409 1.909167 8.164058 4.405580 35 H 5.086672 6.132217 3.322114 10.948006 6.144752 36 H 6.905431 8.931125 3.350740 7.717313 8.204700 37 H 6.918021 9.122062 4.073494 5.635883 8.121053 38 H 8.106615 10.337679 5.835989 3.492965 9.147541 39 H 6.643682 8.709166 4.891972 3.494596 7.511368 40 H 5.140483 7.238523 2.525342 5.647573 6.237516 41 H 4.191266 4.574254 4.924600 10.701387 4.596524 42 H 7.127214 6.259260 8.281616 14.917957 7.135527 43 H 6.715942 6.098102 7.452817 14.705649 6.979596 44 H 3.262333 3.955779 4.086568 10.979604 4.118018 45 H 2.523954 4.187081 2.766764 9.224329 3.751692 46 H 5.647107 6.983154 2.990329 9.638426 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087271 6.954634 4.179377 11.327152 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969518 2.522640 1.504326 2.481264 17 C 7.214220 4.789518 4.817901 3.915590 4.672660 18 C 6.679913 4.387727 4.270431 3.670836 4.346816 19 C 10.391928 8.972296 8.928729 8.920190 9.263472 20 C 7.398478 5.368948 5.283189 4.933639 5.478400 21 C 8.385244 6.411794 6.528676 6.146394 6.769188 22 C 9.267070 7.491983 7.595339 7.344705 7.885270 23 C 9.273078 7.683512 7.629576 7.543539 7.934339 24 C 8.390474 6.839746 6.598442 6.599148 6.872935 25 C 7.412207 5.641174 5.343157 5.237149 5.562522 26 C 3.318750 2.518393 1.525001 2.538000 2.998040 27 C 3.750024 3.587763 2.534549 3.622800 3.664444 28 C 4.414696 4.729557 3.809677 4.770186 4.655596 29 C 4.715141 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400056 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220392 6.637049 7.642809 33 H 1.081057 2.859019 3.599929 4.874422 5.924535 34 H 4.410038 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131563 5.747473 5.877198 4.951753 5.671777 37 H 8.624439 6.564693 6.820887 6.312934 7.046940 38 H 10.102335 8.352767 8.556911 8.275474 8.863715 39 H 8.643029 7.296961 6.939634 7.074879 7.214817 40 H 6.866473 5.154993 4.627421 4.613631 4.791176 41 H 4.043568 3.828277 2.726058 3.862697 3.817681 42 H 5.547869 6.138120 5.438361 6.176545 6.057201 43 H 5.015764 5.080938 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732539 4.178645 46 H 6.089400 4.226982 2.788241 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486885 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291532 6.763581 27 C 4.872210 7.236515 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731898 9.097777 31 C 4.534173 6.862469 6.616148 11.492463 7.770220 32 H 6.775219 7.952563 7.069772 8.922588 7.168509 33 H 5.731832 7.624305 7.225369 11.305264 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408586 40 H 3.784229 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131444 6.270167 9.754733 6.898843 42 H 7.643389 10.059171 9.630045 13.925763 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380710 5.140482 5.009551 9.886031 6.131315 45 H 2.556097 3.926745 3.539923 8.133368 4.485720 46 H 2.767021 4.796520 4.187921 8.574010 5.084247 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077973 9.032041 7.923385 6.713091 27 C 8.699042 9.606437 9.360526 8.138307 7.054110 28 C 10.082302 10.989705 10.719049 9.474680 8.415068 29 C 10.847265 11.854345 11.709782 10.519746 9.378711 30 C 10.332480 11.439680 11.458105 10.362621 9.132400 31 C 8.979026 10.110196 10.190366 9.147518 7.885497 32 H 7.943639 8.395270 8.128066 7.365101 6.854920 33 H 9.105235 10.071979 10.136108 9.237142 8.178837 34 H 5.104346 5.999793 5.847218 4.730697 3.536779 35 H 6.804392 8.074368 8.403291 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041555 8.664539 7.390554 6.407676 42 H 11.924361 12.920350 12.746738 11.536008 10.416949 43 H 11.065016 12.224413 12.325614 11.275709 10.012778 44 H 7.095798 8.254536 8.567900 7.791595 6.555209 45 H 5.426046 6.526878 6.826052 6.107598 4.917588 46 H 6.441027 7.428548 7.307739 6.150729 4.920192 47 H 6.779448 7.936118 8.091526 7.126714 5.814426 48 H 7.832110 8.935127 8.935180 7.822339 6.540123 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629886 5.619043 6.440047 7.202218 7.211412 33 H 3.172093 3.703066 4.116899 4.106675 3.623233 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059574 4.106498 36 H 7.302219 8.312807 9.601027 10.033282 9.220303 37 H 8.340929 9.144500 10.515091 11.166599 10.527331 38 H 10.056275 10.630392 12.016012 12.851371 12.390597 39 H 8.145712 8.175646 9.457366 10.594640 10.579491 40 H 5.894203 6.118588 7.456575 8.468931 8.314552 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994404 4.058952 45 H 3.462984 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653529 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192165 3.926550 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474605 0.000000 33 H 3.117322 4.163051 0.000000 34 H 4.435089 5.036654 4.986988 0.000000 35 H 2.835091 7.123749 4.777166 3.475619 0.000000 36 H 7.860573 8.756949 8.545821 5.217596 5.207686 37 H 9.150200 8.398919 9.278540 5.632672 6.818055 38 H 11.044902 9.150105 10.910376 7.023265 8.942721 39 H 9.441993 7.419347 9.515384 5.019764 8.084182 40 H 7.127350 6.491123 7.595172 2.753102 5.630435 41 H 3.369629 5.282284 4.264288 3.172367 4.523660 42 H 3.390745 7.983845 4.873776 6.933488 6.066398 43 H 2.136478 7.999717 4.121407 6.557029 4.578821 44 H 2.812320 5.156041 2.675532 3.644546 2.557505 45 H 4.109067 4.601950 3.786088 2.558157 3.022578 46 H 4.247108 7.425422 6.268200 2.647000 3.063004 47 H 4.426437 8.600799 6.839904 3.875614 2.512435 48 H 3.062674 7.887859 5.748538 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312341 0.000000 38 H 4.712332 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763967 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804974 10.087234 7.326275 5.427391 42 H 11.096039 12.249661 13.922751 11.569315 9.486836 43 H 9.734049 11.176884 13.144226 11.544616 9.236361 44 H 6.031446 7.107669 9.061865 8.306692 6.113742 45 H 4.832176 5.528381 7.345179 6.678919 4.606652 46 H 5.807448 6.876700 8.453536 6.377385 4.041535 47 H 5.372302 6.965114 8.864936 7.545347 5.158012 48 H 6.703053 8.112082 9.924217 8.087378 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994784 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824393 48 H 3.557189 5.128729 4.539437 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845306797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000016 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2382. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2382. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2211 1155. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000049 0.000000636 0.000000230 2 9 0.000000364 0.000001030 0.000000662 3 9 -0.000000341 0.000000412 -0.000000079 4 8 -0.000000127 -0.000000078 0.000000067 5 7 0.000000617 -0.000000102 0.000000477 6 7 0.000000648 -0.000000522 0.000000131 7 7 0.000001028 -0.000000393 0.000000499 8 7 -0.000000163 0.000000049 -0.000000108 9 7 -0.000000368 -0.000002029 -0.000001039 10 6 0.000000851 -0.000000706 0.000000337 11 6 0.000000844 -0.000000214 0.000000432 12 6 0.000000429 0.000000190 0.000000406 13 6 0.000000011 0.000000265 0.000000129 14 6 -0.000000128 0.000000658 0.000000146 15 6 -0.000000580 0.000000778 -0.000000102 16 6 -0.000000163 0.000000447 0.000000092 17 6 -0.000000066 0.000000172 0.000000091 18 6 -0.000000157 -0.000000088 -0.000000173 19 6 -0.000000638 -0.000001512 -0.000001169 20 6 -0.000000206 -0.000000501 -0.000000362 21 6 -0.000000062 -0.000000708 -0.000000213 22 6 -0.000000022 -0.000001119 -0.000000544 23 6 -0.000000207 -0.000001335 -0.000000682 24 6 -0.000000423 -0.000001125 -0.000000556 25 6 -0.000000325 -0.000000725 -0.000000559 26 6 -0.000000052 0.000000561 0.000000152 27 6 -0.000000179 0.000000394 0.000000040 28 6 -0.000000188 0.000000573 0.000000106 29 6 -0.000000068 0.000000922 0.000000319 30 6 0.000000094 0.000001094 0.000000532 31 6 0.000000154 0.000000862 0.000000495 32 1 0.000000912 -0.000001031 0.000000204 33 1 0.000000842 0.000000220 0.000000630 34 1 -0.000000167 -0.000000065 -0.000000217 35 1 -0.000000001 0.000000875 0.000000333 36 1 -0.000000029 0.000000187 0.000000069 37 1 0.000000057 -0.000000530 -0.000000165 38 1 -0.000000058 -0.000001196 -0.000000545 39 1 -0.000000613 -0.000001236 -0.000000923 40 1 -0.000000476 -0.000000571 -0.000000563 41 1 -0.000000294 0.000000122 -0.000000160 42 1 -0.000000088 0.000001082 0.000000363 43 1 0.000000224 0.000001366 0.000000695 44 1 0.000000588 0.000000441 0.000000574 45 1 0.000000475 0.000000007 0.000000301 46 1 -0.000000708 0.000000520 -0.000000261 47 1 -0.000000696 0.000000979 -0.000000076 48 1 -0.000000597 0.000000944 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000044 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= -1.05D-11 DEPred=-6.92D-12 R= 1.51D+00 Trust test= 1.51D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.11764996D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.132521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979011 6.698546 2 9 0 -1.994854 10.816560 2.790160 3 9 0 2.389845 9.347505 -0.042774 4 8 0 1.083859 8.428611 4.478997 5 7 0 1.111225 11.213433 5.091373 6 7 0 2.123734 10.940276 5.942259 7 7 0 2.684238 12.647484 4.567204 8 7 0 -0.489078 7.380171 6.492154 9 7 0 3.766022 4.200584 11.973164 10 6 0 3.039607 11.825010 5.587946 11 6 0 1.462995 12.228892 4.281312 12 6 0 -0.109882 10.438929 5.113589 13 6 0 -0.053388 9.196324 4.181820 14 6 0 -1.352374 8.343998 4.379157 15 6 0 -1.368982 7.118758 3.455547 16 6 0 -1.474970 7.895327 5.809773 17 6 0 -2.183590 7.277624 8.053905 18 6 0 -0.863878 7.030634 7.772016 19 6 0 2.981160 4.682671 11.262831 20 6 0 0.123825 6.434243 8.682001 21 6 0 -0.110443 6.363664 10.063706 22 6 0 0.820118 5.787948 10.913041 23 6 0 2.016452 5.274529 10.390344 24 6 0 2.266091 5.346452 9.012748 25 6 0 1.325738 5.921570 8.172213 26 6 0 0.070941 9.646302 2.730031 27 6 0 1.187487 9.285897 1.973621 28 6 0 1.301706 9.710963 0.658681 29 6 0 0.337320 10.494427 0.043739 30 6 0 -0.781233 10.861121 0.785596 31 6 0 -0.893299 10.436210 2.099747 32 1 0 3.996162 11.881736 6.090288 33 1 0 0.807184 12.628751 3.520583 34 1 0 0.900366 7.982368 5.329521 35 1 0 -2.211015 8.978556 4.143422 36 1 0 -2.733788 7.069898 8.960446 37 1 0 -1.020550 6.777201 10.485569 38 1 0 0.630979 5.740798 11.980026 39 1 0 3.191163 4.949489 8.608512 40 1 0 1.514331 5.970462 7.105670 41 1 0 1.960580 8.673581 2.420551 42 1 0 0.460199 10.807764 -0.986860 43 1 0 -1.568155 11.472146 0.357350 44 1 0 -0.941382 11.088195 4.835019 45 1 0 -0.252768 10.114989 6.145848 46 1 0 -0.488809 6.497085 3.635191 47 1 0 -2.263942 6.518207 3.637250 48 1 0 -1.370875 7.426658 2.407123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926377 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795454 0.000000 5 N 5.446429 3.885977 5.610350 2.851489 0.000000 6 N 5.936382 5.187851 6.199061 3.087221 1.350480 7 N 7.632562 5.329547 5.677008 4.513079 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383726 9 N 9.349360 12.699859 13.144103 9.012922 10.177772 10 C 7.217035 5.847254 6.185890 4.073112 2.083091 11 C 6.596624 4.021808 5.278178 3.824259 1.345771 12 C 4.088696 3.015634 5.833346 2.422623 1.446184 13 C 4.036798 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879175 2.439746 3.848406 15 C 3.715604 3.808962 5.597709 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267825 17 C 1.714705 6.345605 9.526643 4.978048 5.926465 18 C 2.543279 6.358556 8.776420 4.073327 5.346277 19 C 8.189046 11.583241 12.244470 7.978234 9.177930 20 C 3.982950 7.642467 9.473313 4.750202 6.058732 21 C 4.699424 8.734057 10.830313 6.072836 7.052434 22 C 6.073968 9.959528 11.626021 6.959855 7.963193 23 C 6.764816 10.225825 11.206182 6.764761 8.010562 24 C 6.297197 9.316562 9.900819 5.608233 7.150689 25 C 4.981853 7.997109 8.964115 4.470302 6.127104 26 C 5.267686 2.375001 3.626988 2.359588 3.018944 27 C 6.424919 3.624495 2.348469 2.650016 3.666278 28 C 7.595266 4.078340 1.344689 4.035677 4.684278 29 C 7.843591 3.617407 2.352822 4.949387 5.156986 30 C 6.931107 2.343744 3.610120 4.799675 4.716486 31 C 5.610749 1.354533 4.068748 3.687878 3.684023 32 H 8.004060 6.922263 6.827667 4.796023 3.125272 33 H 6.778801 3.415988 5.095969 4.316976 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246683 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256441 10.606465 6.041848 6.850017 37 H 4.423623 8.745571 11.361482 6.575303 7.302189 38 H 6.770360 10.821830 12.674765 7.980907 8.811010 39 H 7.122471 9.755538 9.738040 5.796371 7.478863 40 H 4.926283 7.377173 7.954320 3.623150 5.631041 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877063 4.504802 2.597535 5.993740 6.126444 43 H 7.373272 2.555470 4.509985 5.769251 5.445822 44 H 4.151689 2.316255 6.157917 3.361806 2.072341 45 H 3.496628 3.845479 6.772849 2.721918 2.044253 46 H 4.208788 4.651894 5.471652 2.629846 5.188884 47 H 3.463750 4.389284 6.573069 3.945371 5.962497 48 H 4.611291 3.468069 4.882076 3.364861 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450114 6.443598 0.000000 9 N 9.191974 11.285771 7.632635 0.000000 10 C 1.321785 1.358185 5.746808 9.971487 0.000000 11 C 2.203600 1.322266 5.675254 11.354394 2.087132 12 C 2.434559 3.603242 3.376423 10.049545 3.473545 13 C 3.298541 4.421948 2.970838 10.012510 4.295789 14 C 4.611646 5.903355 2.477701 10.051607 5.733072 15 C 5.743413 6.944867 3.172310 10.365028 6.792024 16 C 4.715923 6.436302 1.304995 8.894184 5.989409 17 C 6.035487 8.042900 2.306719 7.760583 7.351290 18 C 5.249679 7.376242 1.378657 6.862565 6.556935 19 C 8.258407 10.409507 6.486788 1.163181 9.122540 20 C 5.640050 7.879825 2.462897 5.393198 6.865518 21 C 6.551584 8.803873 3.732644 4.832383 7.731852 22 C 7.276989 9.528789 4.877848 3.510261 8.350382 23 C 7.204003 9.418884 5.089921 2.592233 8.186493 24 C 6.382713 8.558199 4.252100 3.510965 7.368806 25 C 5.549495 7.751099 2.871179 4.833633 6.668312 26 C 4.025758 4.383105 4.427476 11.346584 4.661268 27 C 4.400411 4.501911 5.182645 11.510870 4.789655 28 C 5.486632 5.080463 6.532144 12.823987 5.638010 29 C 6.179206 5.532215 7.208577 13.916883 6.309599 30 C 5.919144 5.431495 6.690828 13.791373 6.212123 31 C 4.911362 4.876151 5.366192 12.572855 5.437284 32 H 2.101011 2.151116 6.367335 9.677876 1.081925 33 H 3.232455 2.149209 6.169127 12.297758 3.147015 34 H 3.259032 5.052388 1.909166 8.164060 4.405568 35 H 5.086670 6.132221 3.322114 10.948006 6.144753 36 H 6.905419 8.931129 3.350740 7.717316 8.204690 37 H 6.918047 9.122101 4.073500 5.635882 8.121081 38 H 8.106634 10.337704 5.835992 3.492965 9.147557 39 H 6.643631 8.709091 4.891968 3.494597 7.511296 40 H 5.140423 7.238447 2.525337 5.647573 6.237442 41 H 4.191294 4.574243 4.924600 10.701390 4.596541 42 H 7.127243 6.259276 8.281617 14.917960 7.135560 43 H 6.715961 6.098125 7.452818 14.705652 6.979622 44 H 3.262330 3.955784 4.086578 10.979615 4.118018 45 H 2.523947 4.187082 2.766767 9.224342 3.751687 46 H 5.647114 6.983143 2.990331 9.638428 6.682048 47 H 6.642248 7.932045 3.470389 10.546056 7.752097 48 H 6.087281 6.954632 4.179379 11.327154 6.993961 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392018 1.554173 0.000000 14 C 4.798779 2.543996 1.566131 0.000000 15 C 5.900462 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214229 4.789528 4.817905 3.915590 4.672656 18 C 6.679913 4.387735 4.270434 3.670837 4.346815 19 C 10.391914 8.972303 8.928732 8.920191 9.263473 20 C 7.398473 5.368957 5.283193 4.933640 5.478399 21 C 8.385266 6.411820 6.528690 6.146398 6.769184 22 C 9.267086 7.492007 7.595352 7.344709 7.885266 23 C 9.273066 7.683519 7.629580 7.543541 7.934340 24 C 8.390436 6.839737 6.598436 6.599146 6.872940 25 C 7.412169 5.641162 5.343148 5.237147 5.562527 26 C 3.318743 2.518393 1.525001 2.537999 2.998038 27 C 3.750008 3.587764 2.534549 3.622799 3.664442 28 C 4.414684 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093824 30 C 4.373487 4.400055 3.851707 4.424454 4.634584 31 C 3.677643 3.114000 2.564722 3.127909 3.615239 32 H 3.132068 4.460406 5.220397 6.637048 7.642813 33 H 1.081057 2.859021 3.599913 4.874418 5.924521 34 H 4.410017 2.664942 1.923682 2.471600 3.067172 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131575 5.747484 5.877202 4.951752 5.671772 37 H 8.624485 6.564735 6.820910 6.312942 7.046934 38 H 10.102367 8.352800 8.556929 8.275479 8.863710 39 H 8.642970 7.296940 6.939619 7.074876 7.214825 40 H 6.866409 5.154964 4.627399 4.613626 4.791188 41 H 4.043544 3.828279 2.726059 3.862697 3.817680 42 H 5.547868 6.138120 5.438361 6.176545 6.057198 43 H 5.015776 5.080936 4.701112 5.099686 5.347007 44 H 2.718237 1.091119 2.189607 2.812000 4.224004 45 H 3.299837 1.091289 2.177408 2.732534 4.178643 46 H 6.089386 4.226983 2.788241 2.170327 1.092454 47 H 6.849584 4.710798 3.515027 2.171380 1.092991 48 H 5.882589 4.241325 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028623 2.502870 3.717748 1.403200 22 C 5.979282 4.406366 3.774407 2.452364 2.424883 23 C 6.327736 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944539 3.764650 2.452510 2.425280 25 C 4.161826 3.764075 2.486885 3.718496 1.402609 26 C 3.865303 6.247974 5.756493 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521234 7.366524 28 C 6.127006 8.529816 7.904014 11.855474 8.746311 29 C 6.579275 8.992528 8.553771 12.908695 9.547264 30 C 5.875335 8.224133 7.968031 12.731901 9.097780 31 C 4.534173 6.862472 6.616151 11.492465 7.770223 32 H 6.775207 7.952545 7.069751 8.922553 7.168483 33 H 5.731834 7.624323 7.225375 11.305254 8.091919 34 H 2.424962 4.174892 3.159769 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829055 2.741547 2.729862 4.583108 2.163347 38 H 6.866515 5.069325 4.648185 2.675323 3.408084 39 H 6.187382 5.883517 4.634031 2.675948 3.408586 40 H 3.784226 4.035150 2.687723 4.592600 2.152538 41 H 4.888303 7.131446 6.270168 9.754735 6.898845 42 H 7.643389 10.059172 9.630047 13.925765 10.617331 43 H 6.521598 8.786907 8.671811 13.628013 9.876390 44 H 3.380720 5.140502 5.009567 9.886043 6.131330 45 H 2.556096 3.926754 3.539933 8.133381 4.485732 46 H 2.767020 4.796515 4.187920 8.574012 5.084247 47 H 2.690501 4.482188 4.395344 9.435559 5.581935 48 H 3.436352 5.706914 5.403328 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428346 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036877 9.077985 9.032043 7.923378 6.713083 27 C 8.699054 9.606448 9.360528 8.138300 7.054102 28 C 10.082314 10.989716 10.719052 9.474672 8.415059 29 C 10.847277 11.854356 11.709785 10.519740 9.378703 30 C 10.332492 11.439692 11.458108 10.362615 9.132393 31 C 8.979039 10.110207 10.190369 9.147511 7.885489 32 H 7.943637 8.395263 8.128033 7.365042 6.854863 33 H 9.105263 10.072000 10.136101 9.237108 8.178804 34 H 5.104356 5.999801 5.847220 4.730689 3.536768 35 H 6.804397 8.074372 8.403293 7.546323 6.171299 36 H 2.932215 4.252796 5.275674 5.288836 4.291820 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410841 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148280 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248798 9.041566 8.664542 7.390547 6.407667 42 H 11.924373 12.920361 12.746741 11.536002 10.416941 43 H 11.065028 12.224425 12.325617 11.275703 10.012771 44 H 7.095831 8.254565 8.567913 7.791592 6.555204 45 H 5.426076 6.526906 6.826065 6.107594 4.917581 46 H 6.441022 7.428544 7.307741 6.150735 4.920200 47 H 6.779437 7.936109 8.091526 7.126723 5.814436 48 H 7.832108 8.935125 8.935182 7.822344 6.540128 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629906 5.619073 6.440086 7.202257 7.211444 33 H 3.172070 3.703025 4.116858 4.106647 3.623222 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106498 36 H 7.302222 8.312809 9.601028 10.033283 9.220305 37 H 8.340951 9.144520 10.515111 11.166620 10.527353 38 H 10.056292 10.630408 12.016028 12.851388 12.390614 39 H 8.145696 8.175630 9.457351 10.594626 10.579477 40 H 5.894183 6.118567 7.456556 8.468913 8.314535 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995993 4.936599 4.994397 4.058945 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324185 3.653527 4.732289 5.436889 5.220203 47 H 4.007456 4.726535 5.637322 5.957366 5.402894 48 H 2.666444 3.192164 3.926548 4.232578 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474627 0.000000 33 H 3.117316 4.163052 0.000000 34 H 4.435089 5.036644 4.986964 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860576 8.756930 8.545844 5.217596 5.207685 37 H 9.150222 8.398938 9.278593 5.632689 6.818064 38 H 11.044919 9.150114 10.910413 7.023278 8.942727 39 H 9.441979 7.419266 9.515327 5.019750 8.084178 40 H 7.127332 6.491043 7.595111 2.753076 5.630430 41 H 3.369629 5.282312 4.264242 3.172370 4.523660 42 H 3.390745 7.983889 4.873749 6.933489 6.066398 43 H 2.136478 7.999748 4.121409 6.557029 4.578821 44 H 2.812314 5.156040 2.675545 3.644547 2.557509 45 H 4.109063 4.601944 3.786095 2.558160 3.022569 46 H 4.247106 7.425425 6.268179 2.647004 3.063004 47 H 4.426435 8.600799 6.839896 3.875615 2.512435 48 H 3.062672 7.887871 5.748522 3.742694 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312327 0.000000 38 H 4.712327 2.456640 0.000000 39 H 6.302780 4.960080 4.306718 0.000000 40 H 4.763976 4.301182 4.959072 2.472385 0.000000 41 H 8.208479 8.804994 10.087250 7.326258 5.427369 42 H 11.096040 12.249681 13.922767 11.569301 9.486819 43 H 9.734051 11.176905 13.144243 11.544602 9.236345 44 H 6.031466 7.107718 9.061904 8.306677 6.113720 45 H 4.832185 5.528426 7.345215 6.678904 4.606626 46 H 5.807443 6.876692 8.453530 6.377395 4.041550 47 H 5.372293 6.965097 8.864922 7.545362 5.158033 48 H 6.703049 8.112079 9.924214 8.087384 5.702742 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481227 5.994776 4.537596 0.000000 45 H 4.566662 7.201651 6.089238 1.771889 0.000000 46 H 3.494567 6.391082 6.054789 4.766834 4.410028 47 H 4.896180 6.870491 5.981921 4.905977 4.824389 48 H 3.557189 5.128726 4.539434 4.414294 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845200073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000023 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2863 2403. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2797 368. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000061 0.000000614 0.000000287 2 9 0.000000244 0.000001077 0.000000612 3 9 -0.000000385 0.000000429 -0.000000062 4 8 -0.000000117 0.000000032 -0.000000276 5 7 0.000000595 -0.000000200 0.000000237 6 7 0.000000746 -0.000000537 0.000000380 7 7 0.000000879 -0.000000522 0.000000421 8 7 -0.000000193 0.000000019 -0.000000142 9 7 -0.000000476 -0.000001965 -0.000001143 10 6 0.000000846 -0.000000718 0.000000215 11 6 0.000000879 0.000000086 0.000000653 12 6 0.000000481 0.000000115 0.000000333 13 6 0.000000085 0.000000396 0.000000196 14 6 -0.000000184 0.000000565 0.000000152 15 6 -0.000000552 0.000000779 -0.000000022 16 6 -0.000000096 0.000000351 0.000000063 17 6 -0.000000051 0.000000231 -0.000000017 18 6 -0.000000156 -0.000000096 -0.000000051 19 6 -0.000000194 -0.000001780 -0.000000769 20 6 -0.000000194 -0.000000490 -0.000000309 21 6 -0.000000097 -0.000000643 -0.000000417 22 6 -0.000000187 -0.000001022 -0.000000523 23 6 -0.000000386 -0.000001244 -0.000000720 24 6 -0.000000479 -0.000001080 -0.000000890 25 6 -0.000000407 -0.000000726 -0.000000552 26 6 0.000000054 0.000000509 0.000000294 27 6 -0.000000135 0.000000360 0.000000026 28 6 -0.000000210 0.000000583 0.000000099 29 6 -0.000000046 0.000000935 0.000000361 30 6 0.000000141 0.000001074 0.000000493 31 6 0.000000115 0.000000930 0.000000398 32 1 0.000000914 -0.000001055 0.000000178 33 1 0.000000837 0.000000205 0.000000668 34 1 -0.000000142 -0.000000187 -0.000000067 35 1 -0.000000039 0.000000883 0.000000347 36 1 0.000000025 0.000000177 0.000000068 37 1 0.000000090 -0.000000497 -0.000000160 38 1 -0.000000022 -0.000001186 -0.000000479 39 1 -0.000000566 -0.000001294 -0.000000903 40 1 -0.000000494 -0.000000589 -0.000000564 41 1 -0.000000261 0.000000091 -0.000000122 42 1 -0.000000083 0.000001063 0.000000399 43 1 0.000000221 0.000001354 0.000000715 44 1 0.000000585 0.000000435 0.000000562 45 1 0.000000479 0.000000064 0.000000378 46 1 -0.000000703 0.000000528 -0.000000263 47 1 -0.000000707 0.000000971 -0.000000073 48 1 -0.000000596 0.000000977 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000042 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 1.09D-11 DEPred=-1.13D-11 R=-9.64D-01 Trust test=-9.64D-01 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.07515212D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726739D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 -0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 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D11 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D12 -3.11409 0.00000 0.00000 -0.00000 -0.00000 -3.11409 D13 0.03886 0.00000 0.00000 -0.00000 -0.00000 0.03886 D14 -1.55659 0.00000 0.00000 0.00002 0.00002 -1.55658 D15 2.58037 0.00000 0.00000 0.00002 0.00002 2.58039 D16 0.54177 0.00000 0.00000 0.00002 0.00002 0.54179 D17 1.55216 0.00000 0.00000 0.00002 0.00002 1.55218 D18 -0.59406 0.00000 0.00000 0.00002 0.00002 -0.59404 D19 -2.63267 0.00000 0.00000 0.00002 0.00002 -2.63264 D20 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 D25 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 -0.00000 0.00000 -0.00001 -0.00001 -3.12397 D28 0.01389 0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 0.00000 0.00000 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D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000022 0.000004 NO Predicted change in Energy=-1.121055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979009 6.698544 2 9 0 -1.994852 10.816557 2.790160 3 9 0 2.389856 9.347515 -0.042766 4 8 0 1.083861 8.428605 4.478996 5 7 0 1.111219 11.213434 5.091373 6 7 0 2.123745 10.940271 5.942236 7 7 0 2.684210 12.647509 4.567203 8 7 0 -0.489079 7.380162 6.492151 9 7 0 3.766017 4.200579 11.973165 10 6 0 3.039604 11.825019 5.587924 11 6 0 1.462966 12.228913 4.281325 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368977 7.118753 3.455543 16 6 0 -1.474970 7.895319 5.809770 17 6 0 -2.183590 7.277625 8.053904 18 6 0 -0.863879 7.030631 7.772014 19 6 0 2.981156 4.682667 11.262832 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110430 6.363694 10.063709 22 6 0 0.820131 5.787977 10.913044 23 6 0 2.016449 5.274526 10.390344 24 6 0 2.266073 5.346417 9.012744 25 6 0 1.325721 5.921536 8.172208 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187494 9.285900 1.973626 28 6 0 1.301715 9.710969 0.658688 29 6 0 0.337330 10.494434 0.043745 30 6 0 -0.781226 10.861124 0.785600 31 6 0 -0.893295 10.436210 2.099749 32 1 0 3.996168 11.881744 6.090249 33 1 0 0.807138 12.628781 3.520616 34 1 0 0.900369 7.982360 5.329519 35 1 0 -2.211014 8.978549 4.143419 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020524 6.777258 10.485574 38 1 0 0.631003 5.740853 11.980033 39 1 0 3.191133 4.949429 8.608506 40 1 0 1.514303 5.970404 7.105662 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460211 10.807774 -0.986853 43 1 0 -1.568148 11.472149 0.357354 44 1 0 -0.941387 11.088182 4.835031 45 1 0 -0.252760 10.114978 6.145854 46 1 0 -0.488803 6.497080 3.635188 47 1 0 -2.263936 6.518200 3.637243 48 1 0 -1.370867 7.426655 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446426 3.885971 5.610343 2.851496 0.000000 6 N 5.936393 5.187845 6.199027 3.087215 1.350480 7 N 7.632557 5.329530 5.677007 4.513098 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383732 9 N 9.349359 12.699856 13.144100 9.012920 10.177777 10 C 7.217041 5.847241 6.185860 4.073117 2.083091 11 C 6.596613 4.021794 5.278195 3.824282 1.345771 12 C 4.088689 3.015638 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882564 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715609 3.808964 5.597711 2.963036 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776419 4.073327 5.346278 19 C 8.189045 11.583239 12.244467 7.978233 9.177935 20 C 3.982950 7.642465 9.473311 4.750201 6.058733 21 C 4.699424 8.734045 10.830302 6.072825 7.052413 22 C 6.073968 9.959517 11.626011 6.959845 7.963176 23 C 6.764815 10.225822 11.206180 6.764760 8.010566 24 C 6.297195 9.316569 9.900826 5.608241 7.150715 25 C 4.981852 7.997117 8.964123 4.470314 6.127132 26 C 5.267684 2.375002 3.626988 2.359587 3.018939 27 C 6.424919 3.624495 2.348469 2.650014 3.666272 28 C 7.595266 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949385 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716476 31 C 5.610747 1.354533 4.068748 3.687877 3.684015 32 H 8.004073 6.922249 6.827622 4.796023 3.125272 33 H 6.778780 3.415972 5.096017 4.317007 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606464 6.041847 6.850012 37 H 4.423624 8.745550 11.361463 6.575284 7.302149 38 H 6.770361 10.821813 12.674749 7.980893 8.810981 39 H 7.122469 9.755551 9.738055 5.796388 7.478906 40 H 4.926279 7.377189 7.954338 3.623176 5.631092 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126435 43 H 7.373270 2.555470 4.509984 5.769250 5.445813 44 H 4.151672 2.316260 6.157922 3.361807 2.072339 45 H 3.496626 3.845488 6.772845 2.721916 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389286 6.573072 3.945369 5.962498 48 H 4.611296 3.468071 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443612 0.000000 9 N 9.191986 11.285797 7.632634 0.000000 10 C 1.321785 1.358185 5.746824 9.971513 0.000000 11 C 2.203600 1.322266 5.675263 11.354408 2.087132 12 C 2.434560 3.603242 3.376420 10.049537 3.473545 13 C 3.298534 4.421953 2.970837 10.012506 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172309 10.365027 6.792023 16 C 4.715933 6.436308 1.304995 8.894183 5.989419 17 C 6.035499 8.042899 2.306719 7.760582 7.351300 18 C 5.249692 7.376251 1.378657 6.862565 6.556949 19 C 8.258419 10.409531 6.486787 1.163181 9.122565 20 C 5.640062 7.879838 2.462896 5.393198 6.865536 21 C 6.551574 8.803859 3.732641 4.832384 7.731846 22 C 7.276982 9.528781 4.877846 3.510261 8.350380 23 C 7.204016 9.418905 5.089920 2.592233 8.186517 24 C 6.382748 8.558248 4.252102 3.510965 7.368855 25 C 5.549533 7.751146 2.871181 4.833634 6.668360 26 C 4.025740 4.383102 4.427475 11.346581 4.661252 27 C 4.400384 4.501912 5.182644 11.510867 4.789633 28 C 5.486602 5.080458 6.532143 12.823984 5.637981 29 C 6.179179 5.532201 7.208577 13.916881 6.309569 30 C 5.919123 5.431477 6.690827 13.791370 6.212097 31 C 4.911345 4.876137 5.366191 12.572852 5.437265 32 H 2.101011 2.151116 6.367354 9.677911 1.081925 33 H 3.232455 2.149208 6.169132 12.297770 3.147015 34 H 3.259035 5.052409 1.909167 8.164058 4.405580 35 H 5.086672 6.132217 3.322114 10.948005 6.144752 36 H 6.905431 8.931126 3.350740 7.717313 8.204700 37 H 6.918021 9.122062 4.073494 5.635883 8.121053 38 H 8.106615 10.337679 5.835989 3.492965 9.147540 39 H 6.643681 8.709164 4.891971 3.494596 7.511366 40 H 5.140482 7.238521 2.525342 5.647573 6.237515 41 H 4.191266 4.574254 4.924600 10.701387 4.596524 42 H 7.127214 6.259260 8.281616 14.917957 7.135527 43 H 6.715942 6.098102 7.452817 14.705649 6.979596 44 H 3.262333 3.955779 4.086568 10.979603 4.118018 45 H 2.523954 4.187081 2.766764 9.224329 3.751692 46 H 5.647107 6.983154 2.990330 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087271 6.954634 4.179377 11.327152 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969518 2.522641 1.504326 2.481264 17 C 7.214220 4.789518 4.817902 3.915590 4.672661 18 C 6.679913 4.387727 4.270431 3.670836 4.346816 19 C 10.391927 8.972295 8.928729 8.920189 9.263472 20 C 7.398478 5.368948 5.283189 4.933639 5.478400 21 C 8.385244 6.411794 6.528676 6.146394 6.769188 22 C 9.267070 7.491983 7.595339 7.344705 7.885270 23 C 9.273077 7.683511 7.629576 7.543539 7.934340 24 C 8.390473 6.839745 6.598442 6.599147 6.872935 25 C 7.412206 5.641173 5.343156 5.237149 5.562522 26 C 3.318750 2.518393 1.525001 2.538000 2.998040 27 C 3.750024 3.587763 2.534549 3.622800 3.664444 28 C 4.414696 4.729557 3.809677 4.770186 4.655596 29 C 4.715141 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400056 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220392 6.637049 7.642809 33 H 1.081057 2.859019 3.599929 4.874422 5.924535 34 H 4.410038 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131563 5.747473 5.877198 4.951753 5.671777 37 H 8.624439 6.564694 6.820887 6.312934 7.046940 38 H 10.102335 8.352767 8.556911 8.275474 8.863716 39 H 8.643028 7.296960 6.939633 7.074879 7.214817 40 H 6.866472 5.154992 4.627420 4.613630 4.791176 41 H 4.043568 3.828277 2.726058 3.862698 3.817681 42 H 5.547869 6.138120 5.438361 6.176545 6.057201 43 H 5.015764 5.080938 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732539 4.178645 46 H 6.089400 4.226982 2.788240 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486885 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291531 6.763581 27 C 4.872210 7.236516 6.551005 10.521232 7.366522 28 C 6.127007 8.529815 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731898 9.097777 31 C 4.534173 6.862469 6.616148 11.492463 7.770220 32 H 6.775219 7.952563 7.069772 8.922587 7.168509 33 H 5.731832 7.624305 7.225369 11.305263 8.091918 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408585 40 H 3.784228 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131444 6.270167 9.754732 6.898843 42 H 7.643389 10.059171 9.630045 13.925763 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380710 5.140482 5.009551 9.886030 6.131315 45 H 2.556097 3.926746 3.539923 8.133368 4.485720 46 H 2.767021 4.796520 4.187921 8.574010 5.084248 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077973 9.032040 7.923384 6.713091 27 C 8.699042 9.606436 9.360526 8.138307 7.054110 28 C 10.082302 10.989705 10.719049 9.474679 8.415067 29 C 10.847265 11.854345 11.709782 10.519746 9.378711 30 C 10.332480 11.439680 11.458105 10.362621 9.132400 31 C 8.979026 10.110196 10.190366 9.147518 7.885497 32 H 7.943639 8.395269 8.128065 7.365099 6.854919 33 H 9.105235 10.071979 10.136107 9.237141 8.178837 34 H 5.104346 5.999792 5.847218 4.730696 3.536778 35 H 6.804392 8.074368 8.403291 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041555 8.664539 7.390554 6.407676 42 H 11.924361 12.920350 12.746738 11.536008 10.416949 43 H 11.065016 12.224413 12.325614 11.275709 10.012778 44 H 7.095798 8.254536 8.567900 7.791595 6.555209 45 H 5.426046 6.526878 6.826052 6.107597 4.917588 46 H 6.441027 7.428548 7.307740 6.150729 4.920193 47 H 6.779448 7.936118 8.091526 7.126715 5.814426 48 H 7.832110 8.935127 8.935180 7.822339 6.540123 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629886 5.619043 6.440046 7.202217 7.211412 33 H 3.172093 3.703066 4.116899 4.106675 3.623233 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059574 4.106498 36 H 7.302219 8.312807 9.601027 10.033282 9.220303 37 H 8.340929 9.144500 10.515091 11.166600 10.527332 38 H 10.056275 10.630391 12.016011 12.851371 12.390597 39 H 8.145711 8.175646 9.457366 10.594640 10.579491 40 H 5.894202 6.118587 7.456574 8.468930 8.314552 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994404 4.058952 45 H 3.462985 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653529 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192166 3.926550 4.232581 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474605 0.000000 33 H 3.117322 4.163051 0.000000 34 H 4.435089 5.036653 4.986988 0.000000 35 H 2.835091 7.123748 4.777166 3.475619 0.000000 36 H 7.860574 8.756949 8.545821 5.217596 5.207686 37 H 9.150200 8.398919 9.278540 5.632673 6.818055 38 H 11.044902 9.150105 10.910376 7.023265 8.942721 39 H 9.441992 7.419345 9.515382 5.019764 8.084182 40 H 7.127349 6.491121 7.595171 2.753101 5.630435 41 H 3.369629 5.282283 4.264287 3.172367 4.523661 42 H 3.390745 7.983845 4.873776 6.933488 6.066398 43 H 2.136478 7.999717 4.121408 6.557029 4.578821 44 H 2.812320 5.156041 2.675532 3.644546 2.557505 45 H 4.109067 4.601950 3.786088 2.558157 3.022577 46 H 4.247108 7.425422 6.268200 2.647000 3.063004 47 H 4.426437 8.600798 6.839904 3.875614 2.512435 48 H 3.062674 7.887859 5.748538 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312341 0.000000 38 H 4.712332 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763967 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804974 10.087234 7.326274 5.427390 42 H 11.096039 12.249661 13.922751 11.569315 9.486836 43 H 9.734049 11.176884 13.144226 11.544615 9.236361 44 H 6.031446 7.107669 9.061865 8.306692 6.113741 45 H 4.832176 5.528381 7.345179 6.678918 4.606651 46 H 5.807448 6.876701 8.453537 6.377385 4.041535 47 H 5.372302 6.965114 8.864936 7.545348 5.158013 48 H 6.703054 8.112083 9.924217 8.087378 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994784 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494568 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824393 48 H 3.557189 5.128729 4.539436 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845422086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000023 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 3617 3371. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2459 1406. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000003 0.000000661 0.000000192 2 9 0.000000393 0.000001021 0.000000641 3 9 -0.000000314 0.000000404 -0.000000102 4 8 -0.000000161 -0.000000075 0.000000107 5 7 0.000000792 -0.000000115 0.000000614 6 7 0.000000477 -0.000000461 -0.000000061 7 7 0.000001168 -0.000000271 0.000000476 8 7 -0.000000261 0.000000079 -0.000000092 9 7 -0.000000433 -0.000001987 -0.000001099 10 6 0.000000853 -0.000000805 0.000000447 11 6 0.000000601 -0.000000383 0.000000415 12 6 0.000000482 0.000000289 0.000000429 13 6 -0.000000010 0.000000269 0.000000087 14 6 -0.000000151 0.000000670 0.000000144 15 6 -0.000000578 0.000000778 -0.000000111 16 6 -0.000000041 0.000000409 0.000000147 17 6 -0.000000053 0.000000158 0.000000138 18 6 -0.000000058 -0.000000080 -0.000000296 19 6 -0.000000339 -0.000001699 -0.000000894 20 6 -0.000000210 -0.000000512 -0.000000354 21 6 -0.000000072 -0.000000696 -0.000000263 22 6 -0.000000194 -0.000001046 -0.000000478 23 6 -0.000000317 -0.000001265 -0.000000801 24 6 -0.000000401 -0.000001105 -0.000000740 25 6 -0.000000387 -0.000000692 -0.000000567 26 6 -0.000000036 0.000000560 0.000000112 27 6 -0.000000257 0.000000416 0.000000107 28 6 -0.000000164 0.000000547 0.000000146 29 6 -0.000000074 0.000000935 0.000000281 30 6 0.000000047 0.000001108 0.000000570 31 6 0.000000199 0.000000811 0.000000563 32 1 0.000000952 -0.000001014 0.000000214 33 1 0.000000854 0.000000242 0.000000615 34 1 -0.000000149 -0.000000055 -0.000000250 35 1 0.000000004 0.000000859 0.000000337 36 1 -0.000000052 0.000000183 0.000000087 37 1 0.000000066 -0.000000542 -0.000000157 38 1 -0.000000040 -0.000001212 -0.000000509 39 1 -0.000000578 -0.000001253 -0.000000909 40 1 -0.000000467 -0.000000577 -0.000000535 41 1 -0.000000295 0.000000127 -0.000000175 42 1 -0.000000085 0.000001088 0.000000344 43 1 0.000000222 0.000001372 0.000000683 44 1 0.000000604 0.000000416 0.000000590 45 1 0.000000475 0.000000010 0.000000259 46 1 -0.000000717 0.000000520 -0.000000265 47 1 -0.000000694 0.000000977 -0.000000078 48 1 -0.000000598 0.000000935 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001987 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000051 Search for a local minimum. Step number 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= 1.36D-11 DEPred=-1.12D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-4.04661910D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-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 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.499824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979009 6.698546 2 9 0 -1.994855 10.816561 2.790160 3 9 0 2.389843 9.347504 -0.042776 4 8 0 1.083858 8.428611 4.478996 5 7 0 1.111226 11.213431 5.091374 6 7 0 2.123732 10.940274 5.942263 7 7 0 2.684244 12.647477 4.567206 8 7 0 -0.489078 7.380172 6.492154 9 7 0 3.766024 4.200588 11.973165 10 6 0 3.039608 11.825005 5.587951 11 6 0 1.463001 12.228887 4.281311 12 6 0 -0.109882 10.438930 5.113588 13 6 0 -0.053389 9.196324 4.181820 14 6 0 -1.352375 8.343999 4.379157 15 6 0 -1.368984 7.118759 3.455547 16 6 0 -1.474970 7.895327 5.809773 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863878 7.030634 7.772015 19 6 0 2.981162 4.682674 11.262831 20 6 0 0.123825 6.434243 8.682001 21 6 0 -0.110446 6.363660 10.063705 22 6 0 0.820117 5.787944 10.913040 23 6 0 2.016453 5.274531 10.390344 24 6 0 2.266094 5.346460 9.012748 25 6 0 1.325741 5.921577 8.172213 26 6 0 0.070940 9.646302 2.730031 27 6 0 1.187486 9.285897 1.973620 28 6 0 1.301704 9.710962 0.658680 29 6 0 0.337318 10.494427 0.043738 30 6 0 -0.781235 10.861121 0.785596 31 6 0 -0.893300 10.436210 2.099746 32 1 0 3.996162 11.881730 6.090296 33 1 0 0.807193 12.628746 3.520579 34 1 0 0.900365 7.982369 5.329520 35 1 0 -2.211016 8.978557 4.143423 36 1 0 -2.733789 7.069895 8.960446 37 1 0 -1.020555 6.777192 10.485568 38 1 0 0.630975 5.740791 11.980025 39 1 0 3.191169 4.949502 8.608514 40 1 0 1.514336 5.970473 7.105671 41 1 0 1.960578 8.673581 2.420550 42 1 0 0.460197 10.807764 -0.986861 43 1 0 -1.568156 11.472147 0.357350 44 1 0 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6.345606 9.526643 4.978048 5.926465 18 C 2.543279 6.358556 8.776419 4.073327 5.346276 19 C 8.189046 11.583241 12.244470 7.978234 9.177926 20 C 3.982950 7.642467 9.473313 4.750202 6.058729 21 C 4.699423 8.734059 10.830314 6.072838 7.052435 22 C 6.073968 9.959530 11.626022 6.959856 7.963193 23 C 6.764816 10.225825 11.206182 6.764761 8.010559 24 C 6.297197 9.316561 9.900817 5.608231 7.150682 25 C 4.981854 7.997107 8.964113 4.470300 6.127096 26 C 5.267686 2.375001 3.626988 2.359588 3.018945 27 C 6.424919 3.624495 2.348469 2.650016 3.666278 28 C 7.595266 4.078340 1.344689 4.035677 4.684279 29 C 7.843592 3.617407 2.352822 4.949387 5.156988 30 C 6.931108 2.343744 3.610120 4.799675 4.716488 31 C 5.610750 1.354533 4.068748 3.687877 3.684024 32 H 8.004058 6.922266 6.827674 4.796022 3.125272 33 H 6.778806 3.415992 5.095962 4.316971 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246681 35 H 2.845503 2.292664 6.231234 3.357268 4.114677 36 H 2.448742 7.256442 10.606465 6.041848 6.850018 37 H 4.423623 8.745574 11.361484 6.575306 7.302193 38 H 6.770359 10.821832 12.674767 7.980909 8.811012 39 H 7.122471 9.755535 9.738036 5.796368 7.478853 40 H 4.926283 7.377170 7.954316 3.623145 5.631030 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877063 4.504802 2.597535 5.993740 6.126447 43 H 7.373272 2.555470 4.509985 5.769251 5.445825 44 H 4.151694 2.316255 6.157916 3.361806 2.072341 45 H 3.496629 3.845478 6.772849 2.721919 2.044253 46 H 4.208787 4.651894 5.471651 2.629846 5.188883 47 H 3.463748 4.389284 6.573069 3.945372 5.962497 48 H 4.611290 3.468068 4.882075 3.364862 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450110 6.443594 0.000000 9 N 9.191967 11.285762 7.632636 0.000000 10 C 1.321785 1.358185 5.746803 9.971478 0.000000 11 C 2.203600 1.322266 5.675251 11.354388 2.087132 12 C 2.434559 3.603242 3.376423 10.049545 3.473544 13 C 3.298542 4.421947 2.970838 10.012510 4.295789 14 C 4.611645 5.903354 2.477701 10.051608 5.733072 15 C 5.743414 6.944867 3.172311 10.365030 6.792024 16 C 4.715921 6.436301 1.304995 8.894184 5.989406 17 C 6.035485 8.042899 2.306719 7.760584 7.351287 18 C 5.249675 7.376239 1.378657 6.862566 6.556930 19 C 8.258401 10.409498 6.486788 1.163181 9.122531 20 C 5.640045 7.879820 2.462897 5.393198 6.865511 21 C 6.551582 8.803872 3.732644 4.832384 7.731850 22 C 7.276987 9.528787 4.877849 3.510261 8.350378 23 C 7.203997 9.418876 5.089921 2.592233 8.186485 24 C 6.382703 8.558187 4.252100 3.510965 7.368793 25 C 5.549485 7.751087 2.871179 4.833634 6.668299 26 C 4.025761 4.383106 4.427475 11.346584 4.661271 27 C 4.400415 4.501911 5.182645 11.510870 4.789658 28 C 5.486637 5.080464 6.532143 12.823987 5.638014 29 C 6.179211 5.532219 7.208577 13.916884 6.309605 30 C 5.919148 5.431499 6.690827 13.791373 6.212128 31 C 4.911364 4.876155 5.366192 12.572855 5.437288 32 H 2.101011 2.151116 6.367330 9.677864 1.081925 33 H 3.232455 2.149209 6.169125 12.297753 3.147015 34 H 3.259030 5.052384 1.909165 8.164060 4.405564 35 H 5.086669 6.132222 3.322114 10.948007 6.144753 36 H 6.905416 8.931129 3.350740 7.717316 8.204688 37 H 6.918049 9.122105 4.073500 5.635882 8.121083 38 H 8.106634 10.337704 5.835993 3.492965 9.147556 39 H 6.643618 8.709074 4.891968 3.494597 7.511279 40 H 5.140409 7.238431 2.525336 5.647573 6.237426 41 H 4.191298 4.574240 4.924600 10.701390 4.596543 42 H 7.127248 6.259280 8.281617 14.917960 7.135566 43 H 6.715965 6.098131 7.452817 14.705652 6.979627 44 H 3.262329 3.955785 4.086579 10.979616 4.118018 45 H 2.523946 4.187082 2.766767 9.224342 3.751687 46 H 5.647114 6.983141 2.990332 9.638431 6.682047 47 H 6.642247 7.932044 3.470390 10.546058 7.752096 48 H 6.087282 6.954632 4.179380 11.327156 6.993962 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392016 1.554173 0.000000 14 C 4.798779 2.543997 1.566131 0.000000 15 C 5.900461 3.918925 2.564087 1.534452 0.000000 16 C 5.454137 2.969521 2.522641 1.504327 2.481264 17 C 7.214230 4.789529 4.817906 3.915590 4.672655 18 C 6.679912 4.387736 4.270434 3.670837 4.346815 19 C 10.391909 8.972303 8.928732 8.920191 9.263475 20 C 7.398470 5.368957 5.283193 4.933640 5.478400 21 C 8.385267 6.411823 6.528692 6.146399 6.769183 22 C 9.267085 7.492009 7.595353 7.344710 7.885267 23 C 9.273061 7.683519 7.629580 7.543541 7.934342 24 C 8.390427 6.839734 6.598434 6.599146 6.872942 25 C 7.412161 5.641159 5.343146 5.237147 5.562529 26 C 3.318742 2.518393 1.525001 2.537999 2.998038 27 C 3.750006 3.587764 2.534549 3.622799 3.664442 28 C 4.414682 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093824 30 C 4.373489 4.400055 3.851707 4.424454 4.634583 31 C 3.677645 3.114000 2.564722 3.127909 3.615239 32 H 3.132068 4.460406 5.220397 6.637047 7.642813 33 H 1.081057 2.859021 3.599911 4.874418 5.924520 34 H 4.410013 2.664942 1.923682 2.471600 3.067172 35 H 4.907348 2.736545 2.168929 1.093389 2.154307 36 H 8.131577 5.747486 5.877202 4.951752 5.671771 37 H 8.624490 6.564740 6.820913 6.312943 7.046933 38 H 10.102369 8.352804 8.556931 8.275480 8.863710 39 H 8.642957 7.296935 6.939617 7.074875 7.214828 40 H 6.866396 5.154958 4.627396 4.613625 4.791190 41 H 4.043540 3.828279 2.726059 3.862697 3.817680 42 H 5.547869 6.138120 5.438361 6.176545 6.057198 43 H 5.015780 5.080936 4.701112 5.099686 5.347006 44 H 2.718238 1.091119 2.189607 2.812001 4.224005 45 H 3.299837 1.091289 2.177408 2.732533 4.178642 46 H 6.089384 4.226983 2.788241 2.170327 1.092454 47 H 6.849583 4.710798 3.515027 2.171380 1.092991 48 H 5.882588 4.241326 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740420 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028623 2.502870 3.717749 1.403200 22 C 5.979282 4.406365 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944539 3.764650 2.452510 2.425280 25 C 4.161826 3.764075 2.486885 3.718497 1.402609 26 C 3.865303 6.247974 5.756493 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521234 7.366524 28 C 6.127006 8.529816 7.904014 11.855474 8.746311 29 C 6.579275 8.992529 8.553771 12.908696 9.547264 30 C 5.875335 8.224134 7.968031 12.731901 9.097780 31 C 4.534173 6.862472 6.616151 11.492465 7.770223 32 H 6.775204 7.952541 7.069745 8.922541 7.168475 33 H 5.731835 7.624326 7.225375 11.305249 8.091918 34 H 2.424961 4.174892 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607607 2.940670 37 H 4.829055 2.741545 2.729862 4.583108 2.163347 38 H 6.866516 5.069325 4.648185 2.675324 3.408084 39 H 6.187381 5.883517 4.634031 2.675949 3.408586 40 H 3.784226 4.035151 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270168 9.754735 6.898845 42 H 7.643389 10.059172 9.630046 13.925765 10.617331 43 H 6.521598 8.786907 8.671811 13.628014 9.876390 44 H 3.380722 5.140506 5.009569 9.886043 6.131332 45 H 2.556095 3.926755 3.539934 8.133382 4.485733 46 H 2.767020 4.796514 4.187920 8.574014 5.084248 47 H 2.690500 4.482187 4.395344 9.435561 5.581935 48 H 3.436352 5.706913 5.403328 10.241742 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036878 9.077986 9.032043 7.923376 6.713081 27 C 8.699056 9.606449 9.360528 8.138298 7.054100 28 C 10.082315 10.989717 10.719052 9.474671 8.415058 29 C 10.847279 11.854357 11.709785 10.519738 9.378701 30 C 10.332494 11.439693 11.458108 10.362613 9.132391 31 C 8.979040 10.110209 10.190369 9.147510 7.885488 32 H 7.943633 8.395257 8.128021 7.365027 6.854849 33 H 9.105265 10.072001 10.136097 9.237100 8.178796 34 H 5.104357 5.999803 5.847220 4.730688 3.536766 35 H 6.804397 8.074372 8.403293 7.546322 6.171299 36 H 2.932214 4.252795 5.275675 5.288837 4.291821 37 H 1.085023 2.132935 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248799 9.041567 8.664541 7.390545 6.407665 42 H 11.924374 12.920363 12.746741 11.536000 10.416940 43 H 11.065030 12.224426 12.325617 11.275701 10.012770 44 H 7.095835 8.254569 8.567914 7.791590 6.555203 45 H 5.426080 6.526909 6.826066 6.107592 4.917578 46 H 6.441022 7.428544 7.307742 6.150738 4.920202 47 H 6.779436 7.936109 8.091527 7.126726 5.814438 48 H 7.832107 8.935126 8.935183 7.822345 6.540130 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629910 5.619078 6.440092 7.202264 7.211450 33 H 3.172067 3.703019 4.116852 4.106644 3.623222 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106498 36 H 7.302222 8.312809 9.601028 10.033284 9.220305 37 H 8.340954 9.144523 10.515113 11.166622 10.527355 38 H 10.056294 10.630410 12.016030 12.851390 12.390616 39 H 8.145694 8.175627 9.457348 10.594623 10.579474 40 H 5.894179 6.118564 7.456552 8.468910 8.314532 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744963 3.995992 4.936598 4.994396 4.058944 45 H 3.462984 4.491015 5.717397 6.142305 5.437672 46 H 3.324184 3.653526 4.732289 5.436888 5.220202 47 H 4.007456 4.726535 5.637322 5.957366 5.402893 48 H 2.666444 3.192164 3.926548 4.232578 3.843508 31 32 33 34 35 31 C 0.000000 32 H 6.474632 0.000000 33 H 3.117316 4.163052 0.000000 34 H 4.435089 5.036641 4.986960 0.000000 35 H 2.835091 7.123748 4.777175 3.475617 0.000000 36 H 7.860577 8.756926 8.545848 5.217596 5.207685 37 H 9.150225 8.398938 9.278600 5.632691 6.818065 38 H 11.044921 9.150110 10.910417 7.023280 8.942727 39 H 9.441976 7.419247 9.515315 5.019747 8.084177 40 H 7.127328 6.491025 7.595100 2.753071 5.630429 41 H 3.369629 5.282315 4.264234 3.172370 4.523661 42 H 3.390745 7.983897 4.873746 6.933489 6.066399 43 H 2.136478 7.999754 4.121411 6.557028 4.578822 44 H 2.812313 5.156040 2.675547 3.644548 2.557510 45 H 4.109062 4.601943 3.786096 2.558160 3.022567 46 H 4.247105 7.425424 6.268176 2.647005 3.063004 47 H 4.426435 8.600798 6.839896 3.875616 2.512435 48 H 3.062671 7.887872 5.748520 3.742695 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312325 0.000000 38 H 4.712326 2.456640 0.000000 39 H 6.302781 4.960080 4.306718 0.000000 40 H 4.763977 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804996 10.087252 7.326255 5.427365 42 H 11.096040 12.249684 13.922769 11.569298 9.486816 43 H 9.734052 11.176908 13.144245 11.544599 9.236342 44 H 6.031470 7.107725 9.061909 8.306673 6.113715 45 H 4.832186 5.528433 7.345220 6.678901 4.606621 46 H 5.807442 6.876692 8.453530 6.377399 4.041554 47 H 5.372292 6.965094 8.864921 7.545366 5.158038 48 H 6.703048 8.112078 9.924214 8.087387 5.702745 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481226 5.994775 4.537595 0.000000 45 H 4.566663 7.201651 6.089238 1.771889 0.000000 46 H 3.494566 6.391081 6.054788 4.766835 4.410029 47 H 4.896180 6.870490 5.981921 4.905978 4.824388 48 H 3.557189 5.128725 4.539433 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845801779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000025 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 932. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3285 3023. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 932. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3147 762. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000059 0.000000608 0.000000295 2 9 0.000000221 0.000001085 0.000000624 3 9 -0.000000403 0.000000435 -0.000000048 4 8 -0.000000112 0.000000027 -0.000000296 5 7 0.000000603 -0.000000173 0.000000183 6 7 0.000000776 -0.000000576 0.000000449 7 7 0.000000796 -0.000000554 0.000000394 8 7 -0.000000176 -0.000000003 -0.000000113 9 7 -0.000000458 -0.000001977 -0.000001127 10 6 0.000000852 -0.000000698 0.000000192 11 6 0.000000939 0.000000156 0.000000661 12 6 0.000000456 0.000000080 0.000000327 13 6 0.000000100 0.000000378 0.000000213 14 6 -0.000000176 0.000000560 0.000000146 15 6 -0.000000546 0.000000783 -0.000000015 16 6 -0.000000116 0.000000372 0.000000017 17 6 -0.000000037 0.000000229 -0.000000019 18 6 -0.000000182 -0.000000098 -0.000000006 19 6 -0.000000289 -0.000001721 -0.000000856 20 6 -0.000000193 -0.000000492 -0.000000299 21 6 -0.000000071 -0.000000649 -0.000000434 22 6 -0.000000123 -0.000001051 -0.000000545 23 6 -0.000000390 -0.000001242 -0.000000716 24 6 -0.000000483 -0.000001089 -0.000000823 25 6 -0.000000414 -0.000000733 -0.000000516 26 6 0.000000050 0.000000509 0.000000328 27 6 -0.000000094 0.000000350 -0.000000012 28 6 -0.000000224 0.000000598 0.000000077 29 6 -0.000000042 0.000000929 0.000000382 30 6 0.000000167 0.000001069 0.000000468 31 6 0.000000093 0.000000955 0.000000361 32 1 0.000000906 -0.000001058 0.000000172 33 1 0.000000854 0.000000190 0.000000693 34 1 -0.000000150 -0.000000186 -0.000000058 35 1 -0.000000048 0.000000893 0.000000344 36 1 0.000000038 0.000000178 0.000000052 37 1 0.000000089 -0.000000491 -0.000000157 38 1 -0.000000015 -0.000001184 -0.000000492 39 1 -0.000000577 -0.000001294 -0.000000896 40 1 -0.000000491 -0.000000591 -0.000000580 41 1 -0.000000255 0.000000087 -0.000000117 42 1 -0.000000084 0.000001058 0.000000414 43 1 0.000000225 0.000001350 0.000000722 44 1 0.000000574 0.000000443 0.000000551 45 1 0.000000470 0.000000059 0.000000405 46 1 -0.000000698 0.000000527 -0.000000261 47 1 -0.000000710 0.000000973 -0.000000070 48 1 -0.000000595 0.000000983 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 RMS 0.000000587 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 0.000000048 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= -3.41D-11 DEPred=-1.50D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-4.05247577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 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2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 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D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000026 0.000004 NO Predicted change in Energy=-1.590942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979008 6.698544 2 9 0 -1.994852 10.816557 2.790161 3 9 0 2.389857 9.347516 -0.042766 4 8 0 1.083861 8.428604 4.478996 5 7 0 1.111219 11.213434 5.091373 6 7 0 2.123746 10.940270 5.942236 7 7 0 2.684210 12.647510 4.567203 8 7 0 -0.489079 7.380162 6.492151 9 7 0 3.766017 4.200580 11.973166 10 6 0 3.039605 11.825019 5.587923 11 6 0 1.462965 12.228913 4.281326 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474970 7.895319 5.809770 17 6 0 -2.183590 7.277624 8.053904 18 6 0 -0.863879 7.030631 7.772014 19 6 0 2.981156 4.682668 11.262832 20 6 0 0.123824 6.434240 8.682000 21 6 0 -0.110430 6.363695 10.063709 22 6 0 0.820131 5.787979 10.913045 23 6 0 2.016449 5.274526 10.390345 24 6 0 2.266072 5.346416 9.012744 25 6 0 1.325721 5.921535 8.172208 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187494 9.285900 1.973626 28 6 0 1.301715 9.710970 0.658688 29 6 0 0.337330 10.494434 0.043745 30 6 0 -0.781226 10.861124 0.785600 31 6 0 -0.893295 10.436210 2.099750 32 1 0 3.996169 11.881743 6.090248 33 1 0 0.807136 12.628782 3.520617 34 1 0 0.900369 7.982360 5.329519 35 1 0 -2.211014 8.978549 4.143419 36 1 0 -2.733787 7.069900 8.960446 37 1 0 -1.020523 6.777260 10.485574 38 1 0 0.631004 5.740856 11.980034 39 1 0 3.191133 4.949427 8.608506 40 1 0 1.514302 5.970402 7.105662 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460211 10.807774 -0.986853 43 1 0 -1.568148 11.472149 0.357354 44 1 0 -0.941387 11.088182 4.835031 45 1 0 -0.252760 10.114977 6.145854 46 1 0 -0.488803 6.497080 3.635188 47 1 0 -2.263935 6.518200 3.637243 48 1 0 -1.370867 7.426655 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446426 3.885970 5.610343 2.851496 0.000000 6 N 5.936393 5.187844 6.199026 3.087215 1.350480 7 N 7.632557 5.329530 5.677008 4.513099 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383732 9 N 9.349359 12.699856 13.144101 9.012921 10.177777 10 C 7.217042 5.847241 6.185859 4.073117 2.083091 11 C 6.596613 4.021793 5.278196 3.824283 1.345771 12 C 4.088690 3.015638 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882564 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715609 3.808964 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358553 8.776419 4.073327 5.346278 19 C 8.189045 11.583239 12.244468 7.978233 9.177935 20 C 3.982950 7.642465 9.473311 4.750201 6.058733 21 C 4.699424 8.734044 10.830302 6.072825 7.052412 22 C 6.073968 9.959517 11.626011 6.959845 7.963175 23 C 6.764815 10.225822 11.206180 6.764760 8.010566 24 C 6.297195 9.316569 9.900827 5.608242 7.150715 25 C 4.981851 7.997117 8.964124 4.470314 6.127132 26 C 5.267684 2.375002 3.626988 2.359587 3.018939 27 C 6.424919 3.624495 2.348469 2.650014 3.666272 28 C 7.595266 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949385 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716476 31 C 5.610747 1.354533 4.068748 3.687877 3.684015 32 H 8.004074 6.922248 6.827620 4.796023 3.125272 33 H 6.778780 3.415972 5.096019 4.317008 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606464 6.041847 6.850013 37 H 4.423624 8.745549 11.361463 6.575283 7.302148 38 H 6.770361 10.821813 12.674749 7.980892 8.810980 39 H 7.122469 9.755552 9.738056 5.796388 7.478907 40 H 4.926279 7.377190 7.954339 3.623177 5.631094 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126434 43 H 7.373270 2.555470 4.509984 5.769250 5.445812 44 H 4.151672 2.316261 6.157922 3.361807 2.072339 45 H 3.496627 3.845488 6.772845 2.721916 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389286 6.573072 3.945369 5.962498 48 H 4.611295 3.468071 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443612 0.000000 9 N 9.191986 11.285797 7.632635 0.000000 10 C 1.321785 1.358185 5.746824 9.971513 0.000000 11 C 2.203600 1.322266 5.675263 11.354408 2.087132 12 C 2.434560 3.603242 3.376420 10.049537 3.473545 13 C 3.298534 4.421953 2.970837 10.012506 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743408 6.944873 3.172309 10.365027 6.792022 16 C 4.715933 6.436308 1.304995 8.894183 5.989419 17 C 6.035500 8.042899 2.306719 7.760582 7.351301 18 C 5.249692 7.376251 1.378657 6.862565 6.556950 19 C 8.258419 10.409531 6.486787 1.163181 9.122565 20 C 5.640063 7.879839 2.462896 5.393198 6.865536 21 C 6.551574 8.803858 3.732640 4.832384 7.731845 22 C 7.276982 9.528781 4.877846 3.510262 8.350379 23 C 7.204016 9.418905 5.089920 2.592233 8.186517 24 C 6.382748 8.558250 4.252102 3.510965 7.368856 25 C 5.549533 7.751148 2.871181 4.833634 6.668362 26 C 4.025739 4.383102 4.427475 11.346581 4.661252 27 C 4.400383 4.501912 5.182644 11.510867 4.789632 28 C 5.486601 5.080457 6.532143 12.823985 5.637980 29 C 6.179178 5.532201 7.208577 13.916881 6.309568 30 C 5.919122 5.431476 6.690827 13.791370 6.212096 31 C 4.911345 4.876137 5.366191 12.572852 5.437264 32 H 2.101011 2.151116 6.367354 9.677911 1.081925 33 H 3.232455 2.149208 6.169132 12.297770 3.147015 34 H 3.259035 5.052410 1.909167 8.164058 4.405580 35 H 5.086672 6.132217 3.322114 10.948005 6.144752 36 H 6.905432 8.931126 3.350740 7.717313 8.204701 37 H 6.918020 9.122061 4.073494 5.635883 8.121052 38 H 8.106614 10.337678 5.835989 3.492965 9.147539 39 H 6.643682 8.709166 4.891972 3.494596 7.511367 40 H 5.140483 7.238524 2.525342 5.647573 6.237517 41 H 4.191265 4.574254 4.924600 10.701387 4.596523 42 H 7.127213 6.259259 8.281616 14.917957 7.135526 43 H 6.715942 6.098101 7.452817 14.705649 6.979595 44 H 3.262333 3.955779 4.086568 10.979603 4.118018 45 H 2.523955 4.187081 2.766764 9.224328 3.751692 46 H 5.647107 6.983154 2.990330 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087270 6.954634 4.179378 11.327153 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524002 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969518 2.522641 1.504326 2.481264 17 C 7.214220 4.789518 4.817902 3.915590 4.672660 18 C 6.679913 4.387726 4.270431 3.670836 4.346816 19 C 10.391927 8.972295 8.928729 8.920190 9.263473 20 C 7.398477 5.368948 5.283189 4.933639 5.478400 21 C 8.385243 6.411793 6.528675 6.146394 6.769188 22 C 9.267069 7.491982 7.595339 7.344705 7.885270 23 C 9.273077 7.683511 7.629576 7.543539 7.934340 24 C 8.390474 6.839745 6.598442 6.599148 6.872935 25 C 7.412207 5.641173 5.343157 5.237149 5.562522 26 C 3.318750 2.518393 1.525001 2.538000 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729557 3.809677 4.770186 4.655596 29 C 4.715142 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400057 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220391 6.637049 7.642809 33 H 1.081057 2.859019 3.599930 4.874423 5.924535 34 H 4.410039 2.664943 1.923682 2.471601 3.067170 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131563 5.747473 5.877198 4.951753 5.671777 37 H 8.624437 6.564692 6.820886 6.312934 7.046941 38 H 10.102334 8.352766 8.556911 8.275474 8.863716 39 H 8.643030 7.296960 6.939634 7.074879 7.214818 40 H 6.866474 5.154993 4.627421 4.613631 4.791176 41 H 4.043569 3.828277 2.726058 3.862698 3.817681 42 H 5.547870 6.138120 5.438361 6.176545 6.057201 43 H 5.015764 5.080938 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089401 4.226982 2.788240 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486884 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291531 6.763581 27 C 4.872210 7.236516 6.551006 10.521232 7.366522 28 C 6.127007 8.529815 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731898 9.097777 31 C 4.534173 6.862469 6.616148 11.492463 7.770220 32 H 6.775220 7.952564 7.069773 8.922587 7.168509 33 H 5.731832 7.624304 7.225369 11.305264 8.091918 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408586 40 H 3.784228 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131445 6.270167 9.754733 6.898843 42 H 7.643389 10.059171 9.630045 13.925763 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380710 5.140482 5.009550 9.886030 6.131315 45 H 2.556097 3.926746 3.539923 8.133368 4.485720 46 H 2.767021 4.796520 4.187922 8.574011 5.084248 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077973 9.032040 7.923385 6.713091 27 C 8.699042 9.606436 9.360526 8.138307 7.054111 28 C 10.082302 10.989705 10.719049 9.474680 8.415068 29 C 10.847265 11.854345 11.709782 10.519746 9.378711 30 C 10.332479 11.439680 11.458105 10.362621 9.132400 31 C 8.979025 10.110195 10.190366 9.147518 7.885497 32 H 7.943638 8.395269 8.128065 7.365101 6.854920 33 H 9.105234 10.071978 10.136107 9.237142 8.178838 34 H 5.104345 5.999792 5.847218 4.730696 3.536779 35 H 6.804392 8.074368 8.403291 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041555 8.664539 7.390555 6.407677 42 H 11.924361 12.920350 12.746738 11.536008 10.416949 43 H 11.065015 12.224413 12.325614 11.275709 10.012778 44 H 7.095797 8.254535 8.567899 7.791595 6.555209 45 H 5.426045 6.526877 6.826051 6.107597 4.917588 46 H 6.441028 7.428548 7.307740 6.150729 4.920193 47 H 6.779449 7.936119 8.091526 7.126715 5.814426 48 H 7.832110 8.935127 8.935181 7.822339 6.540124 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629885 5.619041 6.440045 7.202216 7.211411 33 H 3.172095 3.703068 4.116901 4.106677 3.623234 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059574 4.106498 36 H 7.302219 8.312807 9.601027 10.033282 9.220303 37 H 8.340928 9.144499 10.515090 11.166599 10.527331 38 H 10.056274 10.630391 12.016011 12.851371 12.390596 39 H 8.145712 8.175646 9.457367 10.594641 10.579492 40 H 5.894203 6.118588 7.456575 8.468931 8.314553 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994404 4.058952 45 H 3.462985 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653529 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192166 3.926551 4.232581 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036653 4.986989 0.000000 35 H 2.835091 7.123748 4.777166 3.475619 0.000000 36 H 7.860574 8.756950 8.545820 5.217596 5.207686 37 H 9.150199 8.398918 9.278538 5.632672 6.818055 38 H 11.044901 9.150104 10.910374 7.023265 8.942721 39 H 9.441993 7.419347 9.515384 5.019764 8.084182 40 H 7.127350 6.491123 7.595173 2.753102 5.630436 41 H 3.369629 5.282282 4.264290 3.172367 4.523661 42 H 3.390745 7.983843 4.873778 6.933488 6.066398 43 H 2.136478 7.999716 4.121408 6.557029 4.578821 44 H 2.812320 5.156042 2.675531 3.644546 2.557505 45 H 4.109068 4.601950 3.786088 2.558157 3.022578 46 H 4.247108 7.425421 6.268201 2.647000 3.063004 47 H 4.426437 8.600798 6.839905 3.875614 2.512435 48 H 3.062674 7.887859 5.748539 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312342 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763966 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804974 10.087234 7.326275 5.427391 42 H 11.096039 12.249661 13.922750 11.569316 9.486837 43 H 9.734049 11.176883 13.144226 11.544616 9.236361 44 H 6.031446 7.107668 9.061863 8.306692 6.113742 45 H 4.832176 5.528380 7.345177 6.678919 4.606652 46 H 5.807448 6.876701 8.453537 6.377385 4.041535 47 H 5.372302 6.965115 8.864936 7.545348 5.158012 48 H 6.703053 8.112083 9.924218 8.087378 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994784 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494568 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824393 48 H 3.557190 5.128729 4.539436 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845382475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000027 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2422 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2459 581. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000058 0.000000638 0.000000235 2 9 0.000000380 0.000001023 0.000000659 3 9 -0.000000333 0.000000408 -0.000000080 4 8 -0.000000109 -0.000000086 0.000000095 5 7 0.000000570 -0.000000157 0.000000569 6 7 0.000000643 -0.000000549 0.000000088 7 7 0.000001127 -0.000000463 0.000000677 8 7 -0.000000123 0.000000045 -0.000000104 9 7 -0.000000397 -0.000002008 -0.000001066 10 6 0.000000886 -0.000000563 0.000000223 11 6 0.000000835 -0.000000206 0.000000336 12 6 0.000000396 0.000000243 0.000000408 13 6 -0.000000021 0.000000228 0.000000126 14 6 -0.000000129 0.000000670 0.000000128 15 6 -0.000000587 0.000000771 -0.000000109 16 6 -0.000000182 0.000000459 0.000000106 17 6 -0.000000070 0.000000170 0.000000104 18 6 -0.000000171 -0.000000080 -0.000000205 19 6 -0.000000457 -0.000001629 -0.000001000 20 6 -0.000000196 -0.000000513 -0.000000350 21 6 -0.000000083 -0.000000694 -0.000000237 22 6 -0.000000168 -0.000001055 -0.000000485 23 6 -0.000000249 -0.000001305 -0.000000749 24 6 -0.000000382 -0.000001124 -0.000000685 25 6 -0.000000372 -0.000000694 -0.000000584 26 6 -0.000000057 0.000000570 0.000000130 27 6 -0.000000184 0.000000397 0.000000048 28 6 -0.000000185 0.000000576 0.000000108 29 6 -0.000000077 0.000000917 0.000000326 30 6 0.000000096 0.000001093 0.000000535 31 6 0.000000149 0.000000860 0.000000514 32 1 0.000000889 -0.000001050 0.000000206 33 1 0.000000806 0.000000234 0.000000608 34 1 -0.000000167 -0.000000057 -0.000000237 35 1 -0.000000001 0.000000869 0.000000337 36 1 -0.000000034 0.000000195 0.000000057 37 1 0.000000077 -0.000000537 -0.000000162 38 1 -0.000000042 -0.000001198 -0.000000518 39 1 -0.000000593 -0.000001256 -0.000000920 40 1 -0.000000470 -0.000000585 -0.000000548 41 1 -0.000000295 0.000000121 -0.000000160 42 1 -0.000000088 0.000001087 0.000000357 43 1 0.000000224 0.000001368 0.000000692 44 1 0.000000600 0.000000431 0.000000583 45 1 0.000000482 -0.000000008 0.000000296 46 1 -0.000000707 0.000000517 -0.000000260 47 1 -0.000000690 0.000000985 -0.000000076 48 1 -0.000000597 0.000000942 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 RMS 0.000000586 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 0.000000041 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -1.59D-11 DEPred=-1.59D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.38833544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 -0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11409 -0.00000 0.00000 -0.00000 -0.00000 -3.11409 D13 0.03886 0.00000 0.00000 0.00000 0.00000 0.03886 D14 -1.55658 -0.00000 0.00000 -0.00001 -0.00001 -1.55659 D15 2.58039 -0.00000 0.00000 -0.00002 -0.00002 2.58037 D16 0.54179 -0.00000 0.00000 -0.00002 -0.00002 0.54177 D17 1.55218 -0.00000 0.00000 -0.00002 -0.00002 1.55216 D18 -0.59404 -0.00000 0.00000 -0.00002 -0.00002 -0.59406 D19 -2.63264 -0.00000 0.00000 -0.00002 -0.00002 -2.63266 D20 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 -0.00000 0.00000 -0.00000 -0.00000 3.13177 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D27 -3.12397 0.00000 0.00000 0.00000 0.00000 -3.12397 D28 0.01389 -0.00000 0.00000 -0.00000 -0.00000 0.01389 D29 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92767 0.00000 0.00000 -0.00001 -0.00001 0.92766 D31 3.04236 -0.00000 0.00000 -0.00001 -0.00001 3.04235 D32 -1.12670 -0.00000 0.00000 -0.00001 -0.00001 -1.12671 D33 3.05632 0.00000 0.00000 -0.00001 -0.00001 3.05632 D34 -1.11217 -0.00000 0.00000 -0.00001 -0.00001 -1.11218 D35 1.00195 -0.00000 0.00000 -0.00001 -0.00001 1.00194 D36 -1.13998 0.00000 0.00000 -0.00001 -0.00001 -1.13999 D37 0.97471 -0.00000 0.00000 -0.00001 -0.00001 0.97470 D38 3.08883 -0.00000 0.00000 -0.00001 -0.00001 3.08883 D39 -1.05738 -0.00000 0.00000 -0.00000 -0.00000 -1.05738 D40 1.07234 -0.00000 0.00000 -0.00000 -0.00000 1.07234 D41 3.13638 -0.00000 0.00000 -0.00000 -0.00000 3.13638 D42 3.11621 -0.00000 0.00000 -0.00000 -0.00000 3.11621 D43 -1.03726 -0.00000 0.00000 -0.00000 -0.00000 -1.03726 D44 1.02678 -0.00000 0.00000 -0.00000 -0.00000 1.02678 D45 1.00881 0.00000 0.00000 -0.00000 -0.00000 1.00880 D46 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D47 -1.08062 0.00000 0.00000 -0.00000 -0.00000 -1.08063 D48 -0.01117 0.00000 0.00000 0.00000 0.00000 -0.01116 D49 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D50 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 D51 -1.05718 0.00000 0.00000 0.00000 0.00000 -1.05718 D52 -2.10988 0.00000 0.00000 0.00000 0.00000 -2.10988 D53 1.04491 0.00000 0.00000 0.00000 0.00000 1.04491 D54 1.00813 0.00000 0.00000 0.00000 0.00000 1.00813 D55 3.10308 -0.00000 0.00000 0.00000 0.00000 3.10308 D56 -1.09005 0.00000 0.00000 0.00000 0.00000 -1.09004 D57 -1.13159 0.00000 0.00000 -0.00000 -0.00000 -1.13159 D58 0.96336 0.00000 0.00000 -0.00000 -0.00000 0.96336 D59 3.05342 0.00000 0.00000 -0.00000 -0.00000 3.05342 D60 3.08706 0.00000 0.00000 0.00000 0.00000 3.08706 D61 -1.10117 -0.00000 0.00000 0.00000 0.00000 -1.10117 D62 0.98889 -0.00000 0.00000 0.00000 0.00000 0.98889 D63 2.36256 0.00000 0.00000 0.00000 0.00000 2.36257 D64 -0.80744 0.00000 0.00000 0.00000 0.00000 -0.80744 D65 -1.76949 0.00000 0.00000 0.00001 0.00001 -1.76949 D66 1.34369 -0.00000 0.00000 0.00000 0.00000 1.34369 D67 0.30225 0.00000 0.00000 0.00000 0.00000 0.30226 D68 -2.86775 -0.00000 0.00000 0.00000 0.00000 -2.86775 D69 -0.01287 -0.00000 0.00000 0.00000 0.00000 -0.01287 D70 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D71 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02277 0.00000 0.00000 0.00000 0.00000 -0.02276 D73 2.86924 0.00000 0.00000 0.00002 0.00002 2.86926 D74 -0.27351 0.00000 0.00000 0.00002 0.00002 -0.27349 D75 -0.28817 0.00000 0.00000 0.00002 0.00002 -0.28815 D76 2.85227 0.00000 0.00000 0.00002 0.00002 2.85229 D77 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D78 -0.02986 0.00000 0.00000 0.00000 0.00000 -0.02986 D79 -0.01006 -0.00000 0.00000 0.00000 0.00000 -0.01006 D80 3.11287 0.00000 0.00000 0.00000 0.00000 3.11288 D81 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D82 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D83 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00631 0.00000 0.00000 -0.00000 -0.00000 0.00631 D86 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D87 -3.11687 -0.00000 0.00000 -0.00000 -0.00000 -3.11687 D88 0.01531 -0.00000 0.00000 -0.00000 -0.00000 0.01531 D89 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D90 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D92 -3.13152 -0.00000 0.00000 -0.00000 -0.00000 -3.13152 D93 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D94 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D95 -0.00376 -0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13299 0.00000 0.00000 0.00000 0.00000 -3.13299 D99 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D100 0.00486 -0.00000 0.00000 0.00000 0.00000 0.00486 D101 -3.12885 -0.00000 0.00000 0.00000 0.00000 -3.12885 D102 0.01315 -0.00000 0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.829439D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979010 6.698545 2 9 0 -1.994854 10.816559 2.790160 3 9 0 2.389846 9.347509 -0.042774 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111223 11.213432 5.091374 6 7 0 2.123735 10.940273 5.942256 7 7 0 2.684234 12.647487 4.567207 8 7 0 -0.489078 7.380169 6.492153 9 7 0 3.766021 4.200585 11.973165 10 6 0 3.039606 11.825009 5.587945 11 6 0 1.462991 12.228895 4.281316 12 6 0 -0.109882 10.438927 5.113590 13 6 0 -0.053388 9.196323 4.181820 14 6 0 -1.352374 8.343996 4.379155 15 6 0 -1.368981 7.118757 3.455545 16 6 0 -1.474970 7.895325 5.809772 17 6 0 -2.183590 7.277623 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981160 4.682672 11.262832 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110440 6.363673 10.063706 22 6 0 0.820122 5.787957 10.913042 23 6 0 2.016452 5.274529 10.390344 24 6 0 2.266087 5.346444 9.012747 25 6 0 1.325734 5.921562 8.172211 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187488 9.285898 1.973621 28 6 0 1.301707 9.710965 0.658682 29 6 0 0.337321 10.494430 0.043740 30 6 0 -0.781233 10.861122 0.785597 31 6 0 -0.893299 10.436210 2.099747 32 1 0 3.996162 11.881734 6.090285 33 1 0 0.807177 12.628756 3.520590 34 1 0 0.900366 7.982367 5.329520 35 1 0 -2.211015 8.978554 4.143421 36 1 0 -2.733788 7.069898 8.960446 37 1 0 -1.020543 6.777217 10.485570 38 1 0 0.630985 5.740814 11.980028 39 1 0 3.191156 4.949475 8.608511 40 1 0 1.514324 5.970448 7.105668 41 1 0 1.960581 8.673583 2.420551 42 1 0 0.460200 10.807768 -0.986859 43 1 0 -1.568155 11.472148 0.357351 44 1 0 -0.941383 11.088192 4.835020 45 1 0 -0.252768 10.114986 6.145849 46 1 0 -0.488808 6.497083 3.635189 47 1 0 -2.263940 6.518205 3.637248 48 1 0 -1.370873 7.426657 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926375 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246522 4.795454 0.000000 5 N 5.446428 3.885976 5.610349 2.851489 0.000000 6 N 5.936383 5.187850 6.199056 3.087219 1.350480 7 N 7.632560 5.329546 5.677010 4.513082 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383726 9 N 9.349360 12.699858 13.144104 9.012922 10.177771 10 C 7.217035 5.847253 6.185886 4.073112 2.083091 11 C 6.596622 4.021807 5.278181 3.824263 1.345771 12 C 4.088695 3.015635 5.833346 2.422624 1.446184 13 C 4.036798 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715605 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345604 9.526643 4.978048 5.926463 18 C 2.543279 6.358555 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978234 9.177929 20 C 3.982950 7.642466 9.473313 4.750202 6.058730 21 C 4.699424 8.734053 10.830311 6.072833 7.052426 22 C 6.073968 9.959525 11.626020 6.959853 7.963186 23 C 6.764815 10.225824 11.206183 6.764761 8.010561 24 C 6.297196 9.316564 9.900822 5.608235 7.150694 25 C 4.981853 7.997111 8.964119 4.470305 6.127109 26 C 5.267685 2.375001 3.626988 2.359588 3.018944 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595266 4.078340 1.344689 4.035677 4.684277 29 C 7.843591 3.617407 2.352822 4.949387 5.156986 30 C 6.931107 2.343744 3.610120 4.799675 4.716485 31 C 5.610748 1.354533 4.068748 3.687878 3.684022 32 H 8.004061 6.922261 6.827661 4.796022 3.125272 33 H 6.778798 3.415987 5.095978 4.316981 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246684 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256440 10.606465 6.041848 6.850015 37 H 4.423623 8.745565 11.361478 6.575298 7.302177 38 H 6.770360 10.821825 12.674762 7.980904 8.811000 39 H 7.122470 9.755541 9.738045 5.796376 7.478872 40 H 4.926282 7.377177 7.954326 3.623157 5.631053 41 H 6.561192 4.513804 2.589675 2.250744 3.782266 42 H 8.877062 4.504802 2.597535 5.993739 6.126444 43 H 7.373271 2.555470 4.509985 5.769251 5.445822 44 H 4.151687 2.316255 6.157917 3.361806 2.072340 45 H 3.496626 3.845479 6.772849 2.721918 2.044253 46 H 4.208789 4.651895 5.471653 2.629845 5.188884 47 H 3.463752 4.389284 6.573070 3.945371 5.962497 48 H 4.611292 3.468070 4.882076 3.364861 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450114 6.443599 0.000000 9 N 9.191973 11.285772 7.632635 0.000000 10 C 1.321785 1.358185 5.746809 9.971488 0.000000 11 C 2.203600 1.322266 5.675255 11.354394 2.087132 12 C 2.434560 3.603242 3.376422 10.049543 3.473545 13 C 3.298540 4.421949 2.970838 10.012510 4.295788 14 C 4.611645 5.903355 2.477701 10.051607 5.733072 15 C 5.743412 6.944869 3.172310 10.365029 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989409 17 C 6.035487 8.042898 2.306719 7.760583 7.351289 18 C 5.249679 7.376242 1.378657 6.862566 6.556935 19 C 8.258406 10.409507 6.486788 1.163181 9.122540 20 C 5.640049 7.879825 2.462897 5.393198 6.865518 21 C 6.551577 8.803865 3.732643 4.832384 7.731845 22 C 7.276983 9.528782 4.877848 3.510261 8.350375 23 C 7.204002 9.418884 5.089921 2.592233 8.186493 24 C 6.382718 8.558207 4.252101 3.510965 7.368813 25 C 5.549501 7.751106 2.871180 4.833634 6.668319 26 C 4.025755 4.383106 4.427476 11.346584 4.661266 27 C 4.400407 4.501912 5.182645 11.510870 4.789652 28 C 5.486628 5.080463 6.532144 12.823988 5.638006 29 C 6.179203 5.532215 7.208577 13.916884 6.309596 30 C 5.919141 5.431494 6.690827 13.791373 6.212120 31 C 4.911359 4.876151 5.366192 12.572855 5.437282 32 H 2.101011 2.151116 6.367336 9.677877 1.081925 33 H 3.232455 2.149209 6.169128 12.297758 3.147015 34 H 3.259031 5.052391 1.909166 8.164060 4.405569 35 H 5.086670 6.132221 3.322114 10.948007 6.144753 36 H 6.905418 8.931126 3.350740 7.717315 8.204689 37 H 6.918036 9.122087 4.073498 5.635882 8.121069 38 H 8.106624 10.337692 5.835992 3.492965 9.147547 39 H 6.643641 8.709105 4.891970 3.494597 7.511309 40 H 5.140435 7.238462 2.525338 5.647573 6.237457 41 H 4.191290 4.574245 4.924601 10.701391 4.596539 42 H 7.127239 6.259276 8.281617 14.917961 7.135556 43 H 6.715959 6.098124 7.452817 14.705652 6.979619 44 H 3.262330 3.955783 4.086576 10.979613 4.118018 45 H 2.523948 4.187082 2.766766 9.224339 3.751688 46 H 5.647112 6.983145 2.990331 9.638429 6.682047 47 H 6.642247 7.932046 3.470389 10.546057 7.752097 48 H 6.087279 6.954634 4.179379 11.327155 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214226 4.789525 4.817904 3.915590 4.672657 18 C 6.679912 4.387733 4.270434 3.670837 4.346815 19 C 10.391914 8.972301 8.928732 8.920191 9.263474 20 C 7.398472 5.368955 5.283192 4.933640 5.478400 21 C 8.385258 6.411813 6.528686 6.146397 6.769185 22 C 9.267079 7.492001 7.595349 7.344708 7.885268 23 C 9.273066 7.683517 7.629579 7.543541 7.934341 24 C 8.390443 6.839739 6.598438 6.599147 6.872939 25 C 7.412176 5.641165 5.343151 5.237148 5.562527 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750012 3.587764 2.534549 3.622800 3.664442 28 C 4.414687 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634584 31 C 3.677644 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220396 6.637047 7.642812 33 H 1.081057 2.859020 3.599917 4.874420 5.924525 34 H 4.410020 2.664942 1.923682 2.471600 3.067171 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131572 5.747481 5.877201 4.951752 5.671773 37 H 8.624471 6.564724 6.820904 6.312940 7.046936 38 H 10.102356 8.352791 8.556924 8.275478 8.863712 39 H 8.642981 7.296945 6.939623 7.074877 7.214824 40 H 6.866423 5.154971 4.627405 4.613628 4.791185 41 H 4.043549 3.828279 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057199 43 H 5.015776 5.080936 4.701112 5.099686 5.347007 44 H 2.718235 1.091119 2.189607 2.812000 4.224004 45 H 3.299836 1.091289 2.177408 2.732534 4.178643 46 H 6.089389 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241325 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979282 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756493 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366525 28 C 6.127007 8.529816 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224133 7.968030 12.731901 9.097779 31 C 4.534173 6.862471 6.616150 11.492465 7.770222 32 H 6.775207 7.952545 7.069752 8.922554 7.168484 33 H 5.731834 7.624320 7.225373 11.305254 8.091918 34 H 2.424962 4.174892 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059172 9.630046 13.925766 10.617331 43 H 6.521597 8.786906 8.671810 13.628013 9.876390 44 H 3.380719 5.140499 5.009564 9.886040 6.131328 45 H 2.556095 3.926751 3.539930 8.133379 4.485729 46 H 2.767021 4.796516 4.187920 8.574013 5.084248 47 H 2.690501 4.482190 4.395345 9.435560 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036874 9.077982 9.032043 7.923380 6.713085 27 C 8.699052 9.606445 9.360529 8.138302 7.054105 28 C 10.082312 10.989714 10.719052 9.474675 8.415063 29 C 10.847275 11.854354 11.709785 10.519742 9.378706 30 C 10.332489 11.439689 11.458108 10.362617 9.132395 31 C 8.979035 10.110204 10.190368 9.147513 7.885491 32 H 7.943630 8.395257 8.128033 7.365050 6.854871 33 H 9.105255 10.071993 10.136100 9.237114 8.178810 34 H 5.104353 5.999799 5.847220 4.730691 3.536771 35 H 6.804395 8.074371 8.403293 7.546323 6.171300 36 H 2.932216 4.252796 5.275674 5.288835 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248796 9.041564 8.664542 7.390550 6.407671 42 H 11.924370 12.920359 12.746741 11.536004 10.416944 43 H 11.065025 12.224422 12.325617 11.275705 10.012773 44 H 7.095823 8.254559 8.567911 7.791594 6.555207 45 H 5.426069 6.526899 6.826062 6.107596 4.917583 46 H 6.441024 7.428546 7.307741 6.150735 4.920198 47 H 6.779441 7.936112 8.091527 7.126722 5.814434 48 H 7.832108 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629904 5.619069 6.440081 7.202252 7.211440 33 H 3.172075 3.703033 4.116866 4.106653 3.623226 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106498 36 H 7.302221 8.312809 9.601028 10.033283 9.220304 37 H 8.340945 9.144515 10.515106 11.166615 10.527347 38 H 10.056288 10.630404 12.016024 12.851384 12.390609 39 H 8.145701 8.175635 9.457356 10.594631 10.579481 40 H 5.894188 6.118574 7.456561 8.468918 8.314540 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995993 4.936599 4.994397 4.058945 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324186 3.653528 4.732291 5.436890 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474625 0.000000 33 H 3.117319 4.163051 0.000000 34 H 4.435089 5.036644 4.986968 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860575 8.756930 8.545840 5.217595 5.207685 37 H 9.150216 8.398926 9.278579 5.632685 6.818062 38 H 11.044914 9.150103 10.910402 7.023275 8.942725 39 H 9.441983 7.419280 9.515338 5.019754 8.084179 40 H 7.127337 6.491058 7.595125 2.753083 5.630432 41 H 3.369629 5.282307 4.264250 3.172370 4.523660 42 H 3.390745 7.983883 4.873755 6.933489 6.066398 43 H 2.136478 7.999744 4.121411 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644547 2.557509 45 H 4.109063 4.601945 3.786094 2.558159 3.022569 46 H 4.247107 7.425423 6.268184 2.647003 3.063004 47 H 4.426435 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887869 5.748526 3.742694 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312331 0.000000 38 H 4.712328 2.456640 0.000000 39 H 6.302778 4.960081 4.306718 0.000000 40 H 4.763973 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804989 10.087247 7.326264 5.427376 42 H 11.096040 12.249676 13.922763 11.569306 9.486824 43 H 9.734050 11.176899 13.144239 11.544606 9.236350 44 H 6.031463 7.107706 9.061894 8.306682 6.113726 45 H 4.832182 5.528415 7.345206 6.678909 4.606633 46 H 5.807444 6.876695 8.453532 6.377394 4.041547 47 H 5.372296 6.965102 8.864926 7.545359 5.158029 48 H 6.703050 8.112080 9.924215 8.087384 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481227 5.994777 4.537597 0.000000 45 H 4.566662 7.201651 6.089239 1.771889 0.000000 46 H 3.494567 6.391083 6.054789 4.766833 4.410028 47 H 4.896181 6.870491 5.981921 4.905976 4.824389 48 H 3.557189 5.128727 4.539435 4.414294 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845283584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000018 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3034. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3034. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1330 709. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000050 0.000000623 0.000000254 2 9 0.000000247 0.000001078 0.000000610 3 9 -0.000000387 0.000000428 -0.000000060 4 8 -0.000000130 0.000000041 -0.000000262 5 7 0.000000714 -0.000000062 0.000000204 6 7 0.000000709 -0.000000589 0.000000387 7 7 0.000000760 -0.000000476 0.000000314 8 7 -0.000000197 0.000000011 -0.000000105 9 7 -0.000000437 -0.000001989 -0.000001109 10 6 0.000000847 -0.000000785 0.000000301 11 6 0.000000838 0.000000048 0.000000615 12 6 0.000000474 0.000000120 0.000000345 13 6 0.000000069 0.000000374 0.000000181 14 6 -0.000000180 0.000000573 0.000000147 15 6 -0.000000554 0.000000782 -0.000000026 16 6 -0.000000140 0.000000371 0.000000055 17 6 -0.000000018 0.000000226 -0.000000014 18 6 -0.000000123 -0.000000102 -0.000000061 19 6 -0.000000353 -0.000001683 -0.000000909 20 6 -0.000000197 -0.000000485 -0.000000344 21 6 -0.000000058 -0.000000665 -0.000000382 22 6 -0.000000102 -0.000001061 -0.000000544 23 6 -0.000000361 -0.000001256 -0.000000722 24 6 -0.000000488 -0.000001090 -0.000000777 25 6 -0.000000392 -0.000000738 -0.000000516 26 6 0.000000061 0.000000505 0.000000304 27 6 -0.000000152 0.000000364 0.000000045 28 6 -0.000000198 0.000000582 0.000000087 29 6 -0.000000044 0.000000931 0.000000357 30 6 0.000000126 0.000001082 0.000000501 31 6 0.000000129 0.000000919 0.000000402 32 1 0.000000961 -0.000001047 0.000000204 33 1 0.000000887 0.000000182 0.000000717 34 1 -0.000000134 -0.000000182 -0.000000078 35 1 -0.000000037 0.000000874 0.000000353 36 1 0.000000004 0.000000175 0.000000080 37 1 0.000000072 -0.000000498 -0.000000154 38 1 -0.000000028 -0.000001186 -0.000000505 39 1 -0.000000587 -0.000001280 -0.000000904 40 1 -0.000000488 -0.000000587 -0.000000571 41 1 -0.000000262 0.000000091 -0.000000123 42 1 -0.000000085 0.000001064 0.000000397 43 1 0.000000223 0.000001355 0.000000711 44 1 0.000000586 0.000000431 0.000000571 45 1 0.000000480 0.000000060 0.000000365 46 1 -0.000000704 0.000000526 -0.000000264 47 1 -0.000000707 0.000000971 -0.000000073 48 1 -0.000000596 0.000000973 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001989 RMS 0.000000585 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 0.000000038 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= -6.37D-12 DEPred=-7.83D-12 R= 8.13D-01 Trust test= 8.13D-01 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.12856366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 -0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 -0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00000 0.00000 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 -0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 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D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.170671D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979009 6.698544 2 9 0 -1.994852 10.816557 2.790160 3 9 0 2.389856 9.347516 -0.042766 4 8 0 1.083861 8.428605 4.478996 5 7 0 1.111219 11.213435 5.091373 6 7 0 2.123745 10.940271 5.942236 7 7 0 2.684210 12.647510 4.567203 8 7 0 -0.489079 7.380162 6.492151 9 7 0 3.766017 4.200579 11.973165 10 6 0 3.039604 11.825020 5.587924 11 6 0 1.462965 12.228913 4.281325 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474970 7.895319 5.809770 17 6 0 -2.183590 7.277625 8.053904 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981156 4.682667 11.262832 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110430 6.363695 10.063709 22 6 0 0.820131 5.787978 10.913045 23 6 0 2.016449 5.274525 10.390344 24 6 0 2.266073 5.346416 9.012744 25 6 0 1.325721 5.921535 8.172208 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187494 9.285900 1.973626 28 6 0 1.301715 9.710969 0.658688 29 6 0 0.337330 10.494434 0.043745 30 6 0 -0.781226 10.861124 0.785600 31 6 0 -0.893295 10.436210 2.099749 32 1 0 3.996168 11.881744 6.090249 33 1 0 0.807137 12.628781 3.520616 34 1 0 0.900369 7.982360 5.329519 35 1 0 -2.211014 8.978549 4.143419 36 1 0 -2.733786 7.069901 8.960447 37 1 0 -1.020523 6.777259 10.485574 38 1 0 0.631003 5.740854 11.980033 39 1 0 3.191133 4.949428 8.608506 40 1 0 1.514302 5.970403 7.105662 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460211 10.807774 -0.986853 43 1 0 -1.568148 11.472149 0.357354 44 1 0 -0.941387 11.088182 4.835031 45 1 0 -0.252760 10.114978 6.145854 46 1 0 -0.488802 6.497080 3.635188 47 1 0 -2.263935 6.518200 3.637243 48 1 0 -1.370866 7.426654 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446426 3.885970 5.610343 2.851496 0.000000 6 N 5.936392 5.187844 6.199027 3.087215 1.350480 7 N 7.632557 5.329530 5.677008 4.513098 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383732 9 N 9.349359 12.699857 13.144101 9.012921 10.177778 10 C 7.217041 5.847241 6.185860 4.073117 2.083091 11 C 6.596612 4.021794 5.278195 3.824282 1.345771 12 C 4.088689 3.015638 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882564 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715609 3.808965 5.597711 2.963036 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358553 8.776419 4.073327 5.346278 19 C 8.189045 11.583239 12.244468 7.978234 9.177936 20 C 3.982950 7.642465 9.473311 4.750201 6.058734 21 C 4.699424 8.734045 10.830302 6.072825 7.052413 22 C 6.073968 9.959517 11.626011 6.959845 7.963176 23 C 6.764815 10.225823 11.206180 6.764760 8.010567 24 C 6.297195 9.316569 9.900827 5.608242 7.150716 25 C 4.981852 7.997117 8.964124 4.470314 6.127133 26 C 5.267684 2.375002 3.626988 2.359587 3.018939 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949385 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716476 31 C 5.610747 1.354533 4.068748 3.687877 3.684015 32 H 8.004072 6.922249 6.827622 4.796023 3.125272 33 H 6.778779 3.415972 5.096017 4.317007 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606464 6.041847 6.850012 37 H 4.423624 8.745549 11.361463 6.575284 7.302149 38 H 6.770361 10.821813 12.674749 7.980893 8.810981 39 H 7.122469 9.755552 9.738055 5.796388 7.478907 40 H 4.926279 7.377190 7.954339 3.623177 5.631094 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126434 43 H 7.373270 2.555470 4.509985 5.769250 5.445812 44 H 4.151671 2.316261 6.157922 3.361807 2.072339 45 H 3.496626 3.845488 6.772845 2.721916 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389286 6.573072 3.945369 5.962498 48 H 4.611296 3.468071 4.882077 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443612 0.000000 9 N 9.191987 11.285798 7.632635 0.000000 10 C 1.321785 1.358185 5.746824 9.971514 0.000000 11 C 2.203600 1.322266 5.675263 11.354409 2.087132 12 C 2.434560 3.603242 3.376420 10.049538 3.473545 13 C 3.298534 4.421953 2.970837 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172308 10.365027 6.792023 16 C 4.715933 6.436308 1.304995 8.894183 5.989419 17 C 6.035499 8.042899 2.306719 7.760582 7.351300 18 C 5.249692 7.376251 1.378657 6.862565 6.556950 19 C 8.258420 10.409532 6.486787 1.163181 9.122566 20 C 5.640063 7.879839 2.462896 5.393198 6.865537 21 C 6.551574 8.803859 3.732641 4.832384 7.731846 22 C 7.276983 9.528782 4.877846 3.510262 8.350380 23 C 7.204017 9.418906 5.089920 2.592233 8.186518 24 C 6.382749 8.558250 4.252102 3.510965 7.368856 25 C 5.549534 7.751148 2.871181 4.833634 6.668362 26 C 4.025740 4.383102 4.427475 11.346582 4.661252 27 C 4.400384 4.501913 5.182644 11.510867 4.789633 28 C 5.486602 5.080458 6.532143 12.823985 5.637981 29 C 6.179178 5.532201 7.208577 13.916881 6.309569 30 C 5.919123 5.431476 6.690827 13.791370 6.212097 31 C 4.911345 4.876137 5.366191 12.572853 5.437265 32 H 2.101011 2.151116 6.367354 9.677912 1.081925 33 H 3.232455 2.149209 6.169132 12.297771 3.147015 34 H 3.259035 5.052409 1.909167 8.164058 4.405580 35 H 5.086672 6.132217 3.322114 10.948006 6.144752 36 H 6.905431 8.931126 3.350740 7.717313 8.204700 37 H 6.918021 9.122062 4.073494 5.635883 8.121053 38 H 8.106615 10.337679 5.835989 3.492965 9.147541 39 H 6.643683 8.709166 4.891972 3.494596 7.511368 40 H 5.140483 7.238523 2.525342 5.647573 6.237516 41 H 4.191266 4.574254 4.924600 10.701387 4.596524 42 H 7.127214 6.259260 8.281616 14.917957 7.135527 43 H 6.715942 6.098102 7.452817 14.705649 6.979596 44 H 3.262333 3.955779 4.086568 10.979604 4.118018 45 H 2.523954 4.187081 2.766764 9.224329 3.751692 46 H 5.647107 6.983154 2.990329 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087270 6.954634 4.179377 11.327152 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969518 2.522640 1.504326 2.481264 17 C 7.214220 4.789518 4.817901 3.915590 4.672660 18 C 6.679913 4.387727 4.270431 3.670836 4.346816 19 C 10.391928 8.972296 8.928729 8.920190 9.263472 20 C 7.398478 5.368948 5.283189 4.933639 5.478400 21 C 8.385244 6.411794 6.528676 6.146394 6.769188 22 C 9.267070 7.491983 7.595339 7.344705 7.885270 23 C 9.273078 7.683512 7.629576 7.543539 7.934339 24 C 8.390474 6.839746 6.598443 6.599148 6.872935 25 C 7.412207 5.641174 5.343157 5.237149 5.562522 26 C 3.318750 2.518393 1.525001 2.538000 2.998040 27 C 3.750024 3.587763 2.534549 3.622800 3.664444 28 C 4.414696 4.729557 3.809677 4.770186 4.655596 29 C 4.715141 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400056 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220392 6.637049 7.642809 33 H 1.081057 2.859019 3.599929 4.874422 5.924535 34 H 4.410038 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131563 5.747473 5.877198 4.951753 5.671777 37 H 8.624439 6.564693 6.820887 6.312934 7.046940 38 H 10.102335 8.352767 8.556911 8.275474 8.863715 39 H 8.643030 7.296961 6.939634 7.074879 7.214817 40 H 6.866474 5.154993 4.627421 4.613631 4.791176 41 H 4.043568 3.828277 2.726058 3.862697 3.817681 42 H 5.547869 6.138120 5.438361 6.176545 6.057201 43 H 5.015764 5.080938 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732539 4.178645 46 H 6.089400 4.226982 2.788241 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486885 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291532 6.763581 27 C 4.872210 7.236516 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731898 9.097777 31 C 4.534173 6.862469 6.616148 11.492463 7.770220 32 H 6.775219 7.952563 7.069772 8.922588 7.168509 33 H 5.731832 7.624305 7.225369 11.305264 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408586 40 H 3.784229 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131444 6.270167 9.754733 6.898843 42 H 7.643389 10.059171 9.630045 13.925763 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380710 5.140482 5.009551 9.886030 6.131315 45 H 2.556097 3.926745 3.539923 8.133368 4.485720 46 H 2.767021 4.796520 4.187921 8.574010 5.084247 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077973 9.032041 7.923385 6.713091 27 C 8.699042 9.606437 9.360526 8.138307 7.054110 28 C 10.082302 10.989705 10.719049 9.474680 8.415068 29 C 10.847265 11.854345 11.709782 10.519746 9.378711 30 C 10.332480 11.439680 11.458105 10.362621 9.132400 31 C 8.979026 10.110196 10.190366 9.147518 7.885497 32 H 7.943639 8.395270 8.128066 7.365101 6.854920 33 H 9.105235 10.071979 10.136108 9.237142 8.178837 34 H 5.104346 5.999793 5.847218 4.730697 3.536779 35 H 6.804392 8.074368 8.403291 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041555 8.664539 7.390554 6.407676 42 H 11.924361 12.920350 12.746738 11.536008 10.416949 43 H 11.065016 12.224413 12.325614 11.275709 10.012778 44 H 7.095798 8.254536 8.567900 7.791595 6.555209 45 H 5.426046 6.526878 6.826052 6.107598 4.917588 46 H 6.441027 7.428548 7.307739 6.150729 4.920192 47 H 6.779448 7.936118 8.091526 7.126714 5.814426 48 H 7.832110 8.935127 8.935180 7.822339 6.540123 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629886 5.619043 6.440046 7.202217 7.211412 33 H 3.172093 3.703066 4.116900 4.106675 3.623233 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059574 4.106498 36 H 7.302219 8.312807 9.601027 10.033282 9.220303 37 H 8.340929 9.144500 10.515091 11.166599 10.527331 38 H 10.056275 10.630392 12.016012 12.851371 12.390597 39 H 8.145712 8.175646 9.457366 10.594641 10.579491 40 H 5.894203 6.118588 7.456575 8.468931 8.314553 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994404 4.058952 45 H 3.462984 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653529 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192165 3.926550 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117322 4.163051 0.000000 34 H 4.435089 5.036654 4.986988 0.000000 35 H 2.835091 7.123749 4.777166 3.475619 0.000000 36 H 7.860573 8.756949 8.545821 5.217596 5.207686 37 H 9.150200 8.398919 9.278539 5.632672 6.818055 38 H 11.044902 9.150105 10.910376 7.023265 8.942721 39 H 9.441993 7.419347 9.515384 5.019764 8.084182 40 H 7.127350 6.491123 7.595172 2.753102 5.630435 41 H 3.369629 5.282283 4.264288 3.172367 4.523660 42 H 3.390745 7.983845 4.873776 6.933488 6.066398 43 H 2.136478 7.999716 4.121407 6.557029 4.578821 44 H 2.812320 5.156041 2.675532 3.644546 2.557505 45 H 4.109067 4.601950 3.786088 2.558157 3.022578 46 H 4.247108 7.425422 6.268201 2.647000 3.063004 47 H 4.426437 8.600799 6.839904 3.875614 2.512435 48 H 3.062674 7.887859 5.748538 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312341 0.000000 38 H 4.712332 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763967 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804974 10.087234 7.326275 5.427391 42 H 11.096039 12.249661 13.922751 11.569315 9.486836 43 H 9.734049 11.176883 13.144226 11.544616 9.236361 44 H 6.031446 7.107669 9.061865 8.306692 6.113742 45 H 4.832176 5.528381 7.345178 6.678919 4.606652 46 H 5.807448 6.876700 8.453536 6.377385 4.041535 47 H 5.372302 6.965114 8.864936 7.545347 5.158012 48 H 6.703053 8.112082 9.924217 8.087378 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994784 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824393 48 H 3.557189 5.128729 4.539437 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845307941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000017 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2643 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3033 3007. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000051 0.000000636 0.000000230 2 9 0.000000364 0.000001030 0.000000662 3 9 -0.000000341 0.000000412 -0.000000079 4 8 -0.000000127 -0.000000078 0.000000068 5 7 0.000000616 -0.000000105 0.000000481 6 7 0.000000646 -0.000000521 0.000000128 7 7 0.000001033 -0.000000391 0.000000501 8 7 -0.000000162 0.000000050 -0.000000109 9 7 -0.000000367 -0.000002029 -0.000001039 10 6 0.000000850 -0.000000704 0.000000336 11 6 0.000000845 -0.000000217 0.000000432 12 6 0.000000429 0.000000191 0.000000407 13 6 0.000000010 0.000000264 0.000000129 14 6 -0.000000129 0.000000658 0.000000146 15 6 -0.000000580 0.000000778 -0.000000103 16 6 -0.000000164 0.000000448 0.000000093 17 6 -0.000000067 0.000000173 0.000000093 18 6 -0.000000158 -0.000000088 -0.000000175 19 6 -0.000000642 -0.000001510 -0.000001172 20 6 -0.000000206 -0.000000502 -0.000000363 21 6 -0.000000062 -0.000000709 -0.000000210 22 6 -0.000000021 -0.000001120 -0.000000544 23 6 -0.000000205 -0.000001336 -0.000000681 24 6 -0.000000422 -0.000001126 -0.000000553 25 6 -0.000000324 -0.000000725 -0.000000559 26 6 -0.000000052 0.000000561 0.000000152 27 6 -0.000000179 0.000000394 0.000000041 28 6 -0.000000188 0.000000573 0.000000105 29 6 -0.000000068 0.000000922 0.000000319 30 6 0.000000093 0.000001094 0.000000533 31 6 0.000000154 0.000000862 0.000000495 32 1 0.000000911 -0.000001031 0.000000203 33 1 0.000000841 0.000000221 0.000000629 34 1 -0.000000167 -0.000000065 -0.000000218 35 1 -0.000000001 0.000000874 0.000000333 36 1 -0.000000030 0.000000187 0.000000069 37 1 0.000000057 -0.000000531 -0.000000165 38 1 -0.000000058 -0.000001196 -0.000000545 39 1 -0.000000613 -0.000001235 -0.000000923 40 1 -0.000000475 -0.000000571 -0.000000563 41 1 -0.000000294 0.000000122 -0.000000160 42 1 -0.000000088 0.000001082 0.000000363 43 1 0.000000225 0.000001366 0.000000695 44 1 0.000000588 0.000000441 0.000000575 45 1 0.000000475 0.000000007 0.000000300 46 1 -0.000000708 0.000000520 -0.000000261 47 1 -0.000000696 0.000000979 -0.000000076 48 1 -0.000000597 0.000000943 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002029 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000044 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= 4.18D-11 DEPred=-7.17D-12 R=-5.83D+00 Trust test=-5.83D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-3.20235242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.167777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979011 6.698546 2 9 0 -1.994854 10.816560 2.790160 3 9 0 2.389845 9.347505 -0.042774 4 8 0 1.083859 8.428611 4.478997 5 7 0 1.111225 11.213433 5.091373 6 7 0 2.123734 10.940276 5.942259 7 7 0 2.684238 12.647484 4.567203 8 7 0 -0.489078 7.380171 6.492154 9 7 0 3.766022 4.200584 11.973164 10 6 0 3.039607 11.825010 5.587947 11 6 0 1.462996 12.228892 4.281312 12 6 0 -0.109882 10.438929 5.113589 13 6 0 -0.053388 9.196324 4.181820 14 6 0 -1.352374 8.343998 4.379157 15 6 0 -1.368983 7.118758 3.455547 16 6 0 -1.474970 7.895327 5.809773 17 6 0 -2.183590 7.277624 8.053905 18 6 0 -0.863878 7.030634 7.772016 19 6 0 2.981160 4.682671 11.262831 20 6 0 0.123825 6.434243 8.682001 21 6 0 -0.110444 6.363664 10.063706 22 6 0 0.820118 5.787947 10.913041 23 6 0 2.016452 5.274529 10.390344 24 6 0 2.266091 5.346453 9.012748 25 6 0 1.325738 5.921571 8.172213 26 6 0 0.070941 9.646302 2.730031 27 6 0 1.187487 9.285897 1.973621 28 6 0 1.301706 9.710962 0.658681 29 6 0 0.337320 10.494427 0.043739 30 6 0 -0.781233 10.861121 0.785596 31 6 0 -0.893299 10.436210 2.099747 32 1 0 3.996162 11.881735 6.090289 33 1 0 0.807185 12.628751 3.520582 34 1 0 0.900366 7.982369 5.329521 35 1 0 -2.211015 8.978556 4.143423 36 1 0 -2.733788 7.069897 8.960446 37 1 0 -1.020550 6.777200 10.485569 38 1 0 0.630978 5.740797 11.980026 39 1 0 3.191163 4.949490 8.608512 40 1 0 1.514331 5.970463 7.105671 41 1 0 1.960580 8.673581 2.420551 42 1 0 0.460199 10.807764 -0.986860 43 1 0 -1.568155 11.472146 0.357350 44 1 0 -0.941382 11.088195 4.835019 45 1 0 -0.252768 10.114989 6.145848 46 1 0 -0.488809 6.497085 3.635191 47 1 0 -2.263942 6.518207 3.637250 48 1 0 -1.370875 7.426658 2.407123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926377 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795454 0.000000 5 N 5.446429 3.885977 5.610350 2.851488 0.000000 6 N 5.936382 5.187851 6.199061 3.087221 1.350480 7 N 7.632562 5.329547 5.677008 4.513079 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383726 9 N 9.349360 12.699859 13.144103 9.012922 10.177772 10 C 7.217035 5.847254 6.185890 4.073112 2.083091 11 C 6.596624 4.021808 5.278177 3.824259 1.345771 12 C 4.088696 3.015634 5.833346 2.422623 1.446184 13 C 4.036798 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879175 2.439746 3.848406 15 C 3.715604 3.808962 5.597709 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267825 17 C 1.714705 6.345605 9.526643 4.978048 5.926465 18 C 2.543279 6.358556 8.776420 4.073327 5.346277 19 C 8.189046 11.583241 12.244470 7.978234 9.177930 20 C 3.982950 7.642467 9.473313 4.750202 6.058732 21 C 4.699424 8.734058 10.830314 6.072836 7.052434 22 C 6.073968 9.959529 11.626021 6.959855 7.963193 23 C 6.764816 10.225825 11.206182 6.764761 8.010562 24 C 6.297197 9.316562 9.900819 5.608232 7.150689 25 C 4.981853 7.997109 8.964115 4.470302 6.127103 26 C 5.267686 2.375001 3.626988 2.359588 3.018944 27 C 6.424919 3.624495 2.348469 2.650016 3.666278 28 C 7.595266 4.078340 1.344689 4.035677 4.684278 29 C 7.843591 3.617407 2.352822 4.949387 5.156986 30 C 6.931107 2.343744 3.610120 4.799675 4.716486 31 C 5.610749 1.354533 4.068748 3.687878 3.684023 32 H 8.004060 6.922263 6.827667 4.796023 3.125272 33 H 6.778801 3.415988 5.095969 4.316976 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246683 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256441 10.606465 6.041848 6.850017 37 H 4.423623 8.745572 11.361482 6.575303 7.302190 38 H 6.770360 10.821830 12.674765 7.980907 8.811011 39 H 7.122471 9.755538 9.738039 5.796370 7.478863 40 H 4.926283 7.377172 7.954320 3.623149 5.631041 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877063 4.504802 2.597535 5.993740 6.126445 43 H 7.373272 2.555470 4.509985 5.769251 5.445823 44 H 4.151690 2.316255 6.157917 3.361806 2.072341 45 H 3.496628 3.845479 6.772849 2.721918 2.044253 46 H 4.208788 4.651894 5.471652 2.629846 5.188884 47 H 3.463750 4.389284 6.573069 3.945371 5.962497 48 H 4.611291 3.468069 4.882076 3.364861 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450114 6.443598 0.000000 9 N 9.191973 11.285771 7.632635 0.000000 10 C 1.321785 1.358185 5.746808 9.971487 0.000000 11 C 2.203600 1.322266 5.675254 11.354394 2.087132 12 C 2.434559 3.603242 3.376423 10.049545 3.473545 13 C 3.298541 4.421948 2.970838 10.012510 4.295789 14 C 4.611646 5.903355 2.477701 10.051607 5.733072 15 C 5.743414 6.944867 3.172310 10.365028 6.792024 16 C 4.715923 6.436302 1.304995 8.894184 5.989409 17 C 6.035487 8.042900 2.306719 7.760583 7.351290 18 C 5.249679 7.376242 1.378657 6.862565 6.556935 19 C 8.258407 10.409506 6.486788 1.163181 9.122540 20 C 5.640050 7.879825 2.462897 5.393198 6.865518 21 C 6.551584 8.803873 3.732644 4.832383 7.731852 22 C 7.276989 9.528790 4.877849 3.510261 8.350382 23 C 7.204003 9.418884 5.089921 2.592233 8.186493 24 C 6.382713 8.558199 4.252100 3.510965 7.368805 25 C 5.549495 7.751098 2.871179 4.833633 6.668311 26 C 4.025758 4.383105 4.427476 11.346584 4.661268 27 C 4.400411 4.501911 5.182645 11.510870 4.789655 28 C 5.486632 5.080463 6.532144 12.823987 5.638010 29 C 6.179206 5.532216 7.208577 13.916883 6.309599 30 C 5.919144 5.431495 6.690828 13.791373 6.212123 31 C 4.911362 4.876151 5.366192 12.572855 5.437284 32 H 2.101011 2.151116 6.367335 9.677876 1.081925 33 H 3.232455 2.149209 6.169127 12.297758 3.147015 34 H 3.259032 5.052388 1.909166 8.164060 4.405568 35 H 5.086670 6.132221 3.322114 10.948006 6.144753 36 H 6.905418 8.931129 3.350740 7.717316 8.204690 37 H 6.918048 9.122102 4.073500 5.635882 8.121082 38 H 8.106635 10.337704 5.835992 3.492965 9.147558 39 H 6.643630 8.709090 4.891968 3.494597 7.511295 40 H 5.140422 7.238446 2.525337 5.647573 6.237441 41 H 4.191294 4.574243 4.924600 10.701390 4.596541 42 H 7.127243 6.259277 8.281617 14.917960 7.135560 43 H 6.715961 6.098125 7.452818 14.705652 6.979622 44 H 3.262330 3.955784 4.086578 10.979615 4.118018 45 H 2.523947 4.187082 2.766767 9.224342 3.751687 46 H 5.647114 6.983143 2.990331 9.638428 6.682048 47 H 6.642248 7.932045 3.470389 10.546056 7.752097 48 H 6.087281 6.954632 4.179379 11.327154 6.993961 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392018 1.554173 0.000000 14 C 4.798779 2.543996 1.566131 0.000000 15 C 5.900462 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214229 4.789528 4.817905 3.915590 4.672656 18 C 6.679913 4.387735 4.270434 3.670837 4.346815 19 C 10.391914 8.972303 8.928732 8.920191 9.263473 20 C 7.398473 5.368957 5.283193 4.933640 5.478399 21 C 8.385266 6.411821 6.528690 6.146398 6.769184 22 C 9.267086 7.492007 7.595352 7.344709 7.885266 23 C 9.273066 7.683519 7.629580 7.543541 7.934341 24 C 8.390436 6.839737 6.598436 6.599146 6.872940 25 C 7.412169 5.641162 5.343148 5.237147 5.562527 26 C 3.318743 2.518393 1.525001 2.537999 2.998038 27 C 3.750008 3.587764 2.534549 3.622799 3.664442 28 C 4.414684 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093824 30 C 4.373487 4.400055 3.851707 4.424454 4.634584 31 C 3.677643 3.114000 2.564722 3.127909 3.615239 32 H 3.132068 4.460406 5.220397 6.637048 7.642813 33 H 1.081057 2.859021 3.599913 4.874418 5.924521 34 H 4.410017 2.664942 1.923682 2.471600 3.067172 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131575 5.747484 5.877202 4.951752 5.671772 37 H 8.624486 6.564735 6.820910 6.312942 7.046934 38 H 10.102367 8.352800 8.556929 8.275479 8.863710 39 H 8.642969 7.296939 6.939619 7.074876 7.214825 40 H 6.866408 5.154963 4.627399 4.613626 4.791188 41 H 4.043544 3.828279 2.726059 3.862697 3.817680 42 H 5.547868 6.138120 5.438361 6.176545 6.057198 43 H 5.015776 5.080936 4.701112 5.099686 5.347007 44 H 2.718237 1.091119 2.189607 2.812000 4.224004 45 H 3.299837 1.091289 2.177408 2.732534 4.178643 46 H 6.089386 4.226983 2.788241 2.170327 1.092454 47 H 6.849584 4.710798 3.515027 2.171380 1.092991 48 H 5.882589 4.241325 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028623 2.502870 3.717748 1.403200 22 C 5.979282 4.406366 3.774407 2.452364 2.424883 23 C 6.327736 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944539 3.764650 2.452510 2.425280 25 C 4.161826 3.764075 2.486885 3.718496 1.402609 26 C 3.865303 6.247974 5.756493 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521234 7.366524 28 C 6.127006 8.529816 7.904014 11.855474 8.746311 29 C 6.579275 8.992528 8.553771 12.908695 9.547264 30 C 5.875335 8.224133 7.968031 12.731901 9.097780 31 C 4.534173 6.862472 6.616151 11.492465 7.770223 32 H 6.775206 7.952545 7.069751 8.922553 7.168483 33 H 5.731834 7.624323 7.225375 11.305254 8.091919 34 H 2.424962 4.174892 3.159769 7.100836 3.773439 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829055 2.741547 2.729862 4.583108 2.163347 38 H 6.866515 5.069325 4.648185 2.675323 3.408084 39 H 6.187382 5.883517 4.634031 2.675948 3.408586 40 H 3.784226 4.035150 2.687723 4.592600 2.152538 41 H 4.888303 7.131446 6.270168 9.754735 6.898845 42 H 7.643389 10.059172 9.630047 13.925765 10.617331 43 H 6.521598 8.786907 8.671811 13.628013 9.876390 44 H 3.380720 5.140502 5.009567 9.886043 6.131330 45 H 2.556096 3.926754 3.539933 8.133381 4.485732 46 H 2.767020 4.796515 4.187920 8.574012 5.084247 47 H 2.690501 4.482188 4.395344 9.435559 5.581935 48 H 3.436352 5.706914 5.403328 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428346 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036877 9.077985 9.032043 7.923378 6.713083 27 C 8.699054 9.606448 9.360528 8.138299 7.054101 28 C 10.082314 10.989716 10.719052 9.474672 8.415059 29 C 10.847278 11.854356 11.709785 10.519739 9.378703 30 C 10.332492 11.439692 11.458108 10.362614 9.132392 31 C 8.979039 10.110207 10.190369 9.147511 7.885489 32 H 7.943637 8.395263 8.128032 7.365041 6.854862 33 H 9.105263 10.072001 10.136101 9.237107 8.178803 34 H 5.104356 5.999802 5.847220 4.730689 3.536768 35 H 6.804397 8.074372 8.403293 7.546323 6.171299 36 H 2.932215 4.252796 5.275674 5.288836 4.291820 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410841 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148280 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248798 9.041566 8.664542 7.390547 6.407667 42 H 11.924373 12.920361 12.746741 11.536002 10.416941 43 H 11.065028 12.224425 12.325617 11.275703 10.012771 44 H 7.095831 8.254566 8.567913 7.791592 6.555204 45 H 5.426077 6.526906 6.826065 6.107594 4.917580 46 H 6.441022 7.428544 7.307741 6.150736 4.920200 47 H 6.779437 7.936109 8.091526 7.126723 5.814436 48 H 7.832107 8.935125 8.935182 7.822344 6.540128 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629907 5.619073 6.440086 7.202257 7.211444 33 H 3.172069 3.703025 4.116858 4.106647 3.623222 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106498 36 H 7.302222 8.312809 9.601028 10.033284 9.220305 37 H 8.340951 9.144521 10.515111 11.166620 10.527353 38 H 10.056292 10.630408 12.016028 12.851388 12.390614 39 H 8.145696 8.175630 9.457351 10.594625 10.579477 40 H 5.894182 6.118567 7.456555 8.468913 8.314535 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995993 4.936599 4.994397 4.058945 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324185 3.653527 4.732289 5.436889 5.220203 47 H 4.007456 4.726535 5.637322 5.957366 5.402894 48 H 2.666444 3.192164 3.926548 4.232578 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474628 0.000000 33 H 3.117315 4.163052 0.000000 34 H 4.435089 5.036644 4.986964 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860576 8.756930 8.545845 5.217596 5.207685 37 H 9.150222 8.398939 9.278594 5.632689 6.818064 38 H 11.044919 9.150114 10.910414 7.023278 8.942727 39 H 9.441979 7.419265 9.515326 5.019750 8.084178 40 H 7.127331 6.491042 7.595111 2.753075 5.630430 41 H 3.369629 5.282312 4.264241 3.172370 4.523660 42 H 3.390745 7.983889 4.873749 6.933489 6.066398 43 H 2.136478 7.999748 4.121409 6.557029 4.578821 44 H 2.812314 5.156040 2.675545 3.644547 2.557509 45 H 4.109063 4.601944 3.786095 2.558160 3.022569 46 H 4.247106 7.425425 6.268179 2.647004 3.063004 47 H 4.426435 8.600799 6.839896 3.875615 2.512435 48 H 3.062672 7.887871 5.748522 3.742694 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312327 0.000000 38 H 4.712327 2.456640 0.000000 39 H 6.302780 4.960080 4.306718 0.000000 40 H 4.763976 4.301182 4.959072 2.472385 0.000000 41 H 8.208479 8.804994 10.087250 7.326258 5.427369 42 H 11.096040 12.249682 13.922767 11.569301 9.486819 43 H 9.734051 11.176905 13.144244 11.544602 9.236345 44 H 6.031467 7.107719 9.061904 8.306677 6.113719 45 H 4.832185 5.528427 7.345216 6.678904 4.606625 46 H 5.807443 6.876692 8.453530 6.377396 4.041551 47 H 5.372293 6.965097 8.864922 7.545362 5.158034 48 H 6.703049 8.112079 9.924214 8.087385 5.702742 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481227 5.994776 4.537596 0.000000 45 H 4.566662 7.201651 6.089238 1.771889 0.000000 46 H 3.494567 6.391082 6.054789 4.766834 4.410028 47 H 4.896180 6.870491 5.981921 4.905977 4.824389 48 H 3.557189 5.128726 4.539434 4.414294 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845205328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000023 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 953. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3169 1677. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 953. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3135 1506. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000062 0.000000614 0.000000287 2 9 0.000000244 0.000001077 0.000000612 3 9 -0.000000385 0.000000430 -0.000000061 4 8 -0.000000117 0.000000032 -0.000000278 5 7 0.000000595 -0.000000197 0.000000231 6 7 0.000000749 -0.000000539 0.000000385 7 7 0.000000873 -0.000000524 0.000000418 8 7 -0.000000192 0.000000017 -0.000000141 9 7 -0.000000476 -0.000001965 -0.000001143 10 6 0.000000847 -0.000000719 0.000000216 11 6 0.000000880 0.000000090 0.000000654 12 6 0.000000480 0.000000113 0.000000332 13 6 0.000000086 0.000000397 0.000000196 14 6 -0.000000183 0.000000564 0.000000152 15 6 -0.000000551 0.000000779 -0.000000021 16 6 -0.000000098 0.000000351 0.000000061 17 6 -0.000000049 0.000000231 -0.000000019 18 6 -0.000000155 -0.000000097 -0.000000048 19 6 -0.000000192 -0.000001781 -0.000000767 20 6 -0.000000194 -0.000000489 -0.000000309 21 6 -0.000000097 -0.000000643 -0.000000420 22 6 -0.000000188 -0.000001021 -0.000000523 23 6 -0.000000386 -0.000001244 -0.000000720 24 6 -0.000000480 -0.000001079 -0.000000893 25 6 -0.000000408 -0.000000726 -0.000000551 26 6 0.000000054 0.000000509 0.000000295 27 6 -0.000000134 0.000000360 0.000000025 28 6 -0.000000210 0.000000583 0.000000099 29 6 -0.000000046 0.000000935 0.000000362 30 6 0.000000142 0.000001074 0.000000493 31 6 0.000000114 0.000000930 0.000000397 32 1 0.000000915 -0.000001055 0.000000178 33 1 0.000000838 0.000000204 0.000000669 34 1 -0.000000142 -0.000000188 -0.000000066 35 1 -0.000000039 0.000000884 0.000000347 36 1 0.000000026 0.000000177 0.000000068 37 1 0.000000090 -0.000000497 -0.000000160 38 1 -0.000000021 -0.000001186 -0.000000478 39 1 -0.000000566 -0.000001295 -0.000000903 40 1 -0.000000494 -0.000000589 -0.000000564 41 1 -0.000000261 0.000000091 -0.000000122 42 1 -0.000000083 0.000001063 0.000000399 43 1 0.000000221 0.000001354 0.000000715 44 1 0.000000585 0.000000435 0.000000562 45 1 0.000000479 0.000000065 0.000000379 46 1 -0.000000703 0.000000528 -0.000000263 47 1 -0.000000707 0.000000970 -0.000000073 48 1 -0.000000596 0.000000977 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000586 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 0.000000043 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= -2.23D-11 DEPred=-1.17D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.17078334D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726739D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 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D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.161079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979009 6.698544 2 9 0 -1.994852 10.816557 2.790160 3 9 0 2.389856 9.347515 -0.042766 4 8 0 1.083861 8.428605 4.478996 5 7 0 1.111219 11.213434 5.091373 6 7 0 2.123745 10.940271 5.942236 7 7 0 2.684210 12.647509 4.567203 8 7 0 -0.489079 7.380162 6.492151 9 7 0 3.766017 4.200579 11.973165 10 6 0 3.039604 11.825019 5.587924 11 6 0 1.462966 12.228913 4.281326 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474970 7.895319 5.809770 17 6 0 -2.183590 7.277625 8.053904 18 6 0 -0.863879 7.030631 7.772014 19 6 0 2.981156 4.682667 11.262832 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110430 6.363694 10.063709 22 6 0 0.820131 5.787978 10.913044 23 6 0 2.016449 5.274526 10.390344 24 6 0 2.266073 5.346417 9.012744 25 6 0 1.325721 5.921536 8.172208 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187494 9.285900 1.973626 28 6 0 1.301715 9.710969 0.658688 29 6 0 0.337330 10.494434 0.043745 30 6 0 -0.781226 10.861124 0.785600 31 6 0 -0.893295 10.436210 2.099749 32 1 0 3.996168 11.881744 6.090249 33 1 0 0.807137 12.628781 3.520616 34 1 0 0.900369 7.982360 5.329519 35 1 0 -2.211014 8.978549 4.143419 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020524 6.777259 10.485574 38 1 0 0.631003 5.740854 11.980033 39 1 0 3.191133 4.949429 8.608506 40 1 0 1.514302 5.970404 7.105662 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460211 10.807774 -0.986853 43 1 0 -1.568148 11.472149 0.357354 44 1 0 -0.941387 11.088182 4.835031 45 1 0 -0.252760 10.114978 6.145854 46 1 0 -0.488803 6.497080 3.635188 47 1 0 -2.263936 6.518200 3.637243 48 1 0 -1.370867 7.426655 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446426 3.885970 5.610343 2.851496 0.000000 6 N 5.936393 5.187844 6.199027 3.087215 1.350480 7 N 7.632557 5.329530 5.677007 4.513098 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383732 9 N 9.349359 12.699856 13.144100 9.012920 10.177777 10 C 7.217041 5.847241 6.185860 4.073117 2.083091 11 C 6.596613 4.021794 5.278195 3.824282 1.345771 12 C 4.088689 3.015638 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882564 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715609 3.808964 5.597711 2.963036 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776419 4.073327 5.346278 19 C 8.189045 11.583239 12.244467 7.978233 9.177935 20 C 3.982950 7.642465 9.473311 4.750201 6.058733 21 C 4.699424 8.734045 10.830302 6.072825 7.052413 22 C 6.073968 9.959517 11.626011 6.959845 7.963176 23 C 6.764815 10.225822 11.206180 6.764760 8.010566 24 C 6.297195 9.316569 9.900826 5.608241 7.150715 25 C 4.981852 7.997117 8.964124 4.470314 6.127132 26 C 5.267684 2.375002 3.626988 2.359587 3.018939 27 C 6.424919 3.624495 2.348469 2.650014 3.666272 28 C 7.595266 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949385 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716476 31 C 5.610747 1.354533 4.068748 3.687877 3.684015 32 H 8.004073 6.922249 6.827622 4.796023 3.125272 33 H 6.778780 3.415972 5.096017 4.317007 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606464 6.041847 6.850012 37 H 4.423624 8.745549 11.361463 6.575284 7.302149 38 H 6.770361 10.821813 12.674749 7.980893 8.810981 39 H 7.122469 9.755551 9.738055 5.796388 7.478906 40 H 4.926279 7.377189 7.954338 3.623176 5.631093 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126435 43 H 7.373270 2.555470 4.509984 5.769250 5.445812 44 H 4.151672 2.316260 6.157922 3.361807 2.072339 45 H 3.496626 3.845488 6.772845 2.721916 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389286 6.573072 3.945369 5.962498 48 H 4.611296 3.468071 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443612 0.000000 9 N 9.191986 11.285797 7.632634 0.000000 10 C 1.321785 1.358185 5.746824 9.971513 0.000000 11 C 2.203600 1.322266 5.675263 11.354408 2.087132 12 C 2.434560 3.603242 3.376420 10.049537 3.473545 13 C 3.298534 4.421953 2.970837 10.012506 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172309 10.365027 6.792023 16 C 4.715933 6.436308 1.304995 8.894183 5.989419 17 C 6.035499 8.042899 2.306719 7.760582 7.351300 18 C 5.249692 7.376251 1.378657 6.862565 6.556950 19 C 8.258419 10.409531 6.486787 1.163181 9.122565 20 C 5.640063 7.879839 2.462896 5.393198 6.865536 21 C 6.551574 8.803859 3.732641 4.832384 7.731846 22 C 7.276982 9.528782 4.877846 3.510261 8.350380 23 C 7.204016 9.418905 5.089920 2.592233 8.186517 24 C 6.382748 8.558249 4.252102 3.510965 7.368855 25 C 5.549533 7.751147 2.871181 4.833634 6.668361 26 C 4.025740 4.383102 4.427475 11.346581 4.661252 27 C 4.400384 4.501912 5.182644 11.510867 4.789633 28 C 5.486602 5.080457 6.532143 12.823984 5.637981 29 C 6.179178 5.532201 7.208577 13.916881 6.309569 30 C 5.919123 5.431476 6.690827 13.791370 6.212097 31 C 4.911345 4.876137 5.366191 12.572852 5.437265 32 H 2.101011 2.151116 6.367354 9.677911 1.081925 33 H 3.232455 2.149208 6.169132 12.297770 3.147015 34 H 3.259035 5.052409 1.909167 8.164058 4.405580 35 H 5.086672 6.132217 3.322114 10.948005 6.144752 36 H 6.905431 8.931126 3.350740 7.717313 8.204700 37 H 6.918021 9.122062 4.073494 5.635883 8.121053 38 H 8.106615 10.337679 5.835989 3.492965 9.147540 39 H 6.643681 8.709165 4.891971 3.494596 7.511366 40 H 5.140482 7.238522 2.525342 5.647573 6.237515 41 H 4.191266 4.574254 4.924600 10.701387 4.596524 42 H 7.127214 6.259260 8.281616 14.917957 7.135527 43 H 6.715942 6.098102 7.452817 14.705649 6.979596 44 H 3.262333 3.955779 4.086568 10.979603 4.118018 45 H 2.523954 4.187081 2.766764 9.224329 3.751692 46 H 5.647107 6.983154 2.990330 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087271 6.954634 4.179377 11.327152 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969518 2.522641 1.504326 2.481264 17 C 7.214220 4.789518 4.817902 3.915590 4.672661 18 C 6.679913 4.387727 4.270431 3.670836 4.346816 19 C 10.391927 8.972295 8.928729 8.920189 9.263472 20 C 7.398478 5.368948 5.283189 4.933639 5.478400 21 C 8.385244 6.411794 6.528676 6.146394 6.769188 22 C 9.267070 7.491983 7.595339 7.344705 7.885270 23 C 9.273077 7.683511 7.629576 7.543539 7.934340 24 C 8.390473 6.839745 6.598442 6.599147 6.872935 25 C 7.412206 5.641173 5.343156 5.237149 5.562522 26 C 3.318750 2.518393 1.525001 2.538000 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414696 4.729557 3.809677 4.770186 4.655596 29 C 4.715141 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400056 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220392 6.637049 7.642809 33 H 1.081057 2.859019 3.599929 4.874422 5.924535 34 H 4.410038 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131563 5.747473 5.877198 4.951753 5.671777 37 H 8.624439 6.564693 6.820887 6.312934 7.046940 38 H 10.102335 8.352767 8.556911 8.275474 8.863716 39 H 8.643028 7.296960 6.939633 7.074879 7.214817 40 H 6.866472 5.154992 4.627420 4.613630 4.791176 41 H 4.043568 3.828277 2.726058 3.862698 3.817681 42 H 5.547869 6.138120 5.438361 6.176545 6.057201 43 H 5.015764 5.080938 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732539 4.178645 46 H 6.089400 4.226982 2.788240 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486885 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291531 6.763581 27 C 4.872210 7.236516 6.551005 10.521232 7.366522 28 C 6.127007 8.529815 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731898 9.097777 31 C 4.534173 6.862469 6.616148 11.492463 7.770220 32 H 6.775219 7.952563 7.069772 8.922587 7.168509 33 H 5.731832 7.624305 7.225369 11.305264 8.091918 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408585 40 H 3.784228 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131445 6.270167 9.754732 6.898843 42 H 7.643389 10.059171 9.630045 13.925763 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380710 5.140482 5.009551 9.886030 6.131315 45 H 2.556097 3.926746 3.539923 8.133368 4.485720 46 H 2.767021 4.796520 4.187921 8.574010 5.084248 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077973 9.032040 7.923385 6.713091 27 C 8.699042 9.606436 9.360526 8.138307 7.054110 28 C 10.082302 10.989705 10.719049 9.474679 8.415068 29 C 10.847265 11.854345 11.709782 10.519746 9.378711 30 C 10.332480 11.439680 11.458105 10.362621 9.132400 31 C 8.979026 10.110196 10.190366 9.147518 7.885497 32 H 7.943639 8.395270 8.128065 7.365100 6.854919 33 H 9.105235 10.071979 10.136107 9.237141 8.178837 34 H 5.104346 5.999792 5.847218 4.730696 3.536778 35 H 6.804392 8.074368 8.403291 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041555 8.664539 7.390554 6.407676 42 H 11.924361 12.920350 12.746738 11.536008 10.416949 43 H 11.065016 12.224413 12.325614 11.275709 10.012778 44 H 7.095798 8.254536 8.567900 7.791595 6.555209 45 H 5.426046 6.526878 6.826052 6.107597 4.917588 46 H 6.441027 7.428548 7.307740 6.150729 4.920193 47 H 6.779448 7.936119 8.091526 7.126714 5.814426 48 H 7.832110 8.935127 8.935180 7.822339 6.540123 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629885 5.619042 6.440046 7.202217 7.211411 33 H 3.172093 3.703066 4.116900 4.106676 3.623233 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059574 4.106498 36 H 7.302219 8.312807 9.601027 10.033282 9.220303 37 H 8.340929 9.144500 10.515091 11.166599 10.527331 38 H 10.056275 10.630391 12.016011 12.851371 12.390597 39 H 8.145711 8.175646 9.457366 10.594640 10.579491 40 H 5.894202 6.118588 7.456574 8.468930 8.314552 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994404 4.058952 45 H 3.462985 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653529 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192166 3.926551 4.232581 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117322 4.163051 0.000000 34 H 4.435089 5.036654 4.986988 0.000000 35 H 2.835091 7.123748 4.777166 3.475619 0.000000 36 H 7.860574 8.756949 8.545821 5.217596 5.207686 37 H 9.150200 8.398919 9.278540 5.632672 6.818055 38 H 11.044902 9.150105 10.910376 7.023265 8.942721 39 H 9.441993 7.419345 9.515383 5.019764 8.084182 40 H 7.127349 6.491121 7.595171 2.753101 5.630435 41 H 3.369629 5.282283 4.264288 3.172367 4.523661 42 H 3.390745 7.983845 4.873777 6.933488 6.066398 43 H 2.136478 7.999716 4.121408 6.557029 4.578821 44 H 2.812320 5.156042 2.675532 3.644546 2.557505 45 H 4.109068 4.601950 3.786088 2.558157 3.022577 46 H 4.247108 7.425421 6.268200 2.647000 3.063004 47 H 4.426437 8.600798 6.839904 3.875614 2.512435 48 H 3.062674 7.887859 5.748538 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312341 0.000000 38 H 4.712332 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763967 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804974 10.087234 7.326274 5.427390 42 H 11.096039 12.249661 13.922750 11.569315 9.486836 43 H 9.734049 11.176884 13.144226 11.544615 9.236361 44 H 6.031446 7.107669 9.061865 8.306692 6.113741 45 H 4.832176 5.528381 7.345178 6.678918 4.606651 46 H 5.807448 6.876701 8.453537 6.377385 4.041535 47 H 5.372302 6.965115 8.864936 7.545348 5.158013 48 H 6.703054 8.112083 9.924217 8.087378 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994784 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494568 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824393 48 H 3.557189 5.128729 4.539436 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845408435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000024 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2797 368. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000002 0.000000661 0.000000191 2 9 0.000000394 0.000001021 0.000000641 3 9 -0.000000313 0.000000404 -0.000000102 4 8 -0.000000161 -0.000000075 0.000000109 5 7 0.000000792 -0.000000116 0.000000618 6 7 0.000000474 -0.000000460 -0.000000066 7 7 0.000001172 -0.000000268 0.000000477 8 7 -0.000000261 0.000000080 -0.000000093 9 7 -0.000000433 -0.000001987 -0.000001100 10 6 0.000000852 -0.000000805 0.000000448 11 6 0.000000600 -0.000000387 0.000000414 12 6 0.000000482 0.000000291 0.000000430 13 6 -0.000000011 0.000000268 0.000000087 14 6 -0.000000151 0.000000671 0.000000144 15 6 -0.000000578 0.000000778 -0.000000112 16 6 -0.000000041 0.000000409 0.000000148 17 6 -0.000000053 0.000000157 0.000000140 18 6 -0.000000058 -0.000000079 -0.000000299 19 6 -0.000000336 -0.000001701 -0.000000892 20 6 -0.000000210 -0.000000512 -0.000000354 21 6 -0.000000072 -0.000000697 -0.000000261 22 6 -0.000000196 -0.000001046 -0.000000477 23 6 -0.000000318 -0.000001265 -0.000000802 24 6 -0.000000400 -0.000001105 -0.000000741 25 6 -0.000000387 -0.000000691 -0.000000568 26 6 -0.000000036 0.000000560 0.000000111 27 6 -0.000000258 0.000000416 0.000000108 28 6 -0.000000163 0.000000547 0.000000146 29 6 -0.000000075 0.000000935 0.000000281 30 6 0.000000046 0.000001108 0.000000571 31 6 0.000000200 0.000000810 0.000000563 32 1 0.000000952 -0.000001014 0.000000214 33 1 0.000000853 0.000000242 0.000000614 34 1 -0.000000149 -0.000000054 -0.000000251 35 1 0.000000004 0.000000858 0.000000337 36 1 -0.000000053 0.000000183 0.000000088 37 1 0.000000066 -0.000000543 -0.000000157 38 1 -0.000000041 -0.000001213 -0.000000509 39 1 -0.000000577 -0.000001253 -0.000000909 40 1 -0.000000467 -0.000000577 -0.000000535 41 1 -0.000000295 0.000000127 -0.000000175 42 1 -0.000000085 0.000001088 0.000000343 43 1 0.000000222 0.000001372 0.000000683 44 1 0.000000604 0.000000416 0.000000591 45 1 0.000000475 0.000000010 0.000000257 46 1 -0.000000717 0.000000520 -0.000000265 47 1 -0.000000694 0.000000977 -0.000000079 48 1 -0.000000598 0.000000935 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001987 RMS 0.000000588 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 0.000000052 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= 4.23D-11 DEPred=-1.16D-11 R=-3.64D+00 Trust test=-3.64D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.17770051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09349 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 -0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00001 -0.00001 3.11676 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11409 -0.00000 0.00000 0.00000 0.00000 -3.11409 D13 0.03886 -0.00000 0.00000 0.00000 0.00000 0.03886 D14 -1.55658 -0.00000 0.00000 -0.00002 -0.00002 -1.55660 D15 2.58039 -0.00000 0.00000 -0.00002 -0.00002 2.58037 D16 0.54179 -0.00000 0.00000 -0.00002 -0.00002 0.54176 D17 1.55218 -0.00000 0.00000 -0.00002 -0.00002 1.55215 D18 -0.59404 -0.00000 0.00000 -0.00003 -0.00003 -0.59407 D19 -2.63264 -0.00000 0.00000 -0.00003 -0.00003 -2.63267 D20 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 -0.00000 0.00000 -0.00000 -0.00000 3.13177 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D27 -3.12397 0.00000 0.00000 0.00001 0.00001 -3.12397 D28 0.01389 -0.00000 0.00000 -0.00000 -0.00000 0.01389 D29 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-0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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 0.000026 0.000004 NO Predicted change in Energy=-1.555651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979009 6.698546 2 9 0 -1.994855 10.816561 2.790160 3 9 0 2.389842 9.347504 -0.042776 4 8 0 1.083858 8.428611 4.478996 5 7 0 1.111226 11.213431 5.091374 6 7 0 2.123732 10.940274 5.942263 7 7 0 2.684245 12.647477 4.567206 8 7 0 -0.489078 7.380172 6.492154 9 7 0 3.766024 4.200588 11.973165 10 6 0 3.039608 11.825005 5.587952 11 6 0 1.463002 12.228887 4.281311 12 6 0 -0.109882 10.438930 5.113588 13 6 0 -0.053389 9.196325 4.181820 14 6 0 -1.352375 8.343999 4.379157 15 6 0 -1.368985 7.118759 3.455547 16 6 0 -1.474970 7.895327 5.809773 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863878 7.030634 7.772015 19 6 0 2.981162 4.682675 11.262831 20 6 0 0.123825 6.434243 8.682001 21 6 0 -0.110446 6.363659 10.063705 22 6 0 0.820116 5.787944 10.913040 23 6 0 2.016453 5.274531 10.390344 24 6 0 2.266095 5.346461 9.012749 25 6 0 1.325741 5.921577 8.172213 26 6 0 0.070940 9.646302 2.730031 27 6 0 1.187486 9.285897 1.973620 28 6 0 1.301704 9.710962 0.658680 29 6 0 0.337318 10.494427 0.043738 30 6 0 -0.781235 10.861121 0.785596 31 6 0 -0.893300 10.436210 2.099746 32 1 0 3.996162 11.881730 6.090296 33 1 0 0.807194 12.628746 3.520579 34 1 0 0.900365 7.982369 5.329520 35 1 0 -2.211016 8.978557 4.143423 36 1 0 -2.733789 7.069895 8.960446 37 1 0 -1.020555 6.777191 10.485568 38 1 0 0.630974 5.740790 11.980025 39 1 0 3.191169 4.949503 8.608514 40 1 0 1.514336 5.970474 7.105672 41 1 0 1.960578 8.673581 2.420550 42 1 0 0.460197 10.807764 -0.986861 43 1 0 -1.568156 11.472147 0.357350 44 1 0 -0.941380 11.088197 4.835017 45 1 0 -0.252770 10.114991 6.145847 46 1 0 -0.488811 6.497085 3.635190 47 1 0 -2.263944 6.518208 3.637250 48 1 0 -1.370878 7.426660 2.407123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926378 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795454 0.000000 5 N 5.446431 3.885979 5.610351 2.851487 0.000000 6 N 5.936381 5.187853 6.199066 3.087221 1.350480 7 N 7.632563 5.329551 5.677008 4.513075 2.192174 8 N 2.556075 5.270758 7.407016 2.761550 4.383723 9 N 9.349360 12.699859 13.144103 9.012922 10.177768 10 C 7.217034 5.847257 6.185895 4.073110 2.083091 11 C 6.596627 4.021811 5.278175 3.824255 1.345771 12 C 4.088698 3.015634 5.833346 2.422623 1.446184 13 C 4.036799 2.886377 4.882565 1.403933 2.500467 14 C 2.848636 3.008531 5.879175 2.439746 3.848406 15 C 3.715603 3.808962 5.597709 2.963039 5.059023 16 C 1.737351 4.233433 7.162257 2.933081 4.267824 17 C 1.714705 6.345606 9.526643 4.978048 5.926465 18 C 2.543279 6.358556 8.776419 4.073327 5.346276 19 C 8.189046 11.583241 12.244470 7.978234 9.177926 20 C 3.982950 7.642467 9.473313 4.750202 6.058729 21 C 4.699423 8.734059 10.830315 6.072838 7.052435 22 C 6.073968 9.959530 11.626022 6.959857 7.963193 23 C 6.764816 10.225825 11.206182 6.764761 8.010559 24 C 6.297197 9.316561 9.900817 5.608230 7.150681 25 C 4.981854 7.997107 8.964113 4.470300 6.127096 26 C 5.267686 2.375001 3.626988 2.359588 3.018945 27 C 6.424919 3.624495 2.348469 2.650016 3.666278 28 C 7.595266 4.078340 1.344689 4.035677 4.684279 29 C 7.843592 3.617407 2.352822 4.949387 5.156989 30 C 6.931108 2.343744 3.610120 4.799675 4.716488 31 C 5.610750 1.354533 4.068748 3.687877 3.684025 32 H 8.004058 6.922266 6.827674 4.796022 3.125272 33 H 6.778806 3.415992 5.095961 4.316971 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246681 35 H 2.845503 2.292664 6.231235 3.357268 4.114677 36 H 2.448742 7.256442 10.606465 6.041848 6.850018 37 H 4.423623 8.745575 11.361485 6.575306 7.302194 38 H 6.770359 10.821832 12.674767 7.980910 8.811013 39 H 7.122471 9.755535 9.738036 5.796367 7.478852 40 H 4.926283 7.377169 7.954316 3.623145 5.631029 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877063 4.504802 2.597535 5.993740 6.126447 43 H 7.373272 2.555470 4.509985 5.769251 5.445825 44 H 4.151694 2.316255 6.157915 3.361806 2.072341 45 H 3.496629 3.845478 6.772849 2.721919 2.044253 46 H 4.208787 4.651894 5.471651 2.629846 5.188883 47 H 3.463748 4.389284 6.573069 3.945372 5.962497 48 H 4.611290 3.468068 4.882075 3.364862 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450110 6.443594 0.000000 9 N 9.191967 11.285762 7.632636 0.000000 10 C 1.321785 1.358185 5.746803 9.971477 0.000000 11 C 2.203600 1.322266 5.675251 11.354387 2.087132 12 C 2.434559 3.603242 3.376423 10.049545 3.473544 13 C 3.298542 4.421947 2.970838 10.012510 4.295789 14 C 4.611645 5.903354 2.477701 10.051608 5.733072 15 C 5.743414 6.944867 3.172311 10.365030 6.792024 16 C 4.715921 6.436301 1.304995 8.894184 5.989406 17 C 6.035484 8.042899 2.306719 7.760584 7.351287 18 C 5.249675 7.376239 1.378657 6.862566 6.556930 19 C 8.258400 10.409498 6.486788 1.163181 9.122530 20 C 5.640044 7.879820 2.462897 5.393198 6.865511 21 C 6.551582 8.803872 3.732644 4.832384 7.731850 22 C 7.276987 9.528787 4.877849 3.510261 8.350378 23 C 7.203997 9.418876 5.089921 2.592233 8.186484 24 C 6.382703 8.558186 4.252100 3.510965 7.368792 25 C 5.549485 7.751086 2.871179 4.833634 6.668298 26 C 4.025761 4.383106 4.427475 11.346584 4.661271 27 C 4.400415 4.501910 5.182644 11.510870 4.789658 28 C 5.486637 5.080464 6.532143 12.823987 5.638015 29 C 6.179211 5.532219 7.208577 13.916884 6.309605 30 C 5.919148 5.431500 6.690827 13.791373 6.212128 31 C 4.911365 4.876155 5.366192 12.572855 5.437288 32 H 2.101011 2.151116 6.367330 9.677863 1.081925 33 H 3.232455 2.149209 6.169125 12.297753 3.147015 34 H 3.259030 5.052384 1.909165 8.164060 4.405564 35 H 5.086669 6.132222 3.322114 10.948007 6.144753 36 H 6.905416 8.931129 3.350740 7.717316 8.204688 37 H 6.918050 9.122106 4.073500 5.635882 8.121083 38 H 8.106634 10.337704 5.835993 3.492965 9.147556 39 H 6.643617 8.709073 4.891968 3.494597 7.511278 40 H 5.140408 7.238430 2.525336 5.647573 6.237424 41 H 4.191298 4.574240 4.924600 10.701390 4.596543 42 H 7.127249 6.259280 8.281617 14.917960 7.135566 43 H 6.715965 6.098131 7.452817 14.705652 6.979627 44 H 3.262329 3.955785 4.086579 10.979616 4.118018 45 H 2.523946 4.187082 2.766767 9.224343 3.751687 46 H 5.647114 6.983141 2.990332 9.638431 6.682047 47 H 6.642247 7.932044 3.470390 10.546058 7.752096 48 H 6.087282 6.954632 4.179380 11.327156 6.993962 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392016 1.554173 0.000000 14 C 4.798779 2.543997 1.566131 0.000000 15 C 5.900461 3.918925 2.564087 1.534452 0.000000 16 C 5.454137 2.969521 2.522641 1.504327 2.481264 17 C 7.214230 4.789530 4.817906 3.915590 4.672655 18 C 6.679912 4.387736 4.270434 3.670837 4.346814 19 C 10.391908 8.972303 8.928732 8.920191 9.263475 20 C 7.398470 5.368957 5.283193 4.933640 5.478400 21 C 8.385267 6.411824 6.528692 6.146399 6.769183 22 C 9.267086 7.492009 7.595353 7.344710 7.885267 23 C 9.273061 7.683519 7.629580 7.543541 7.934342 24 C 8.390426 6.839734 6.598434 6.599146 6.872942 25 C 7.412160 5.641159 5.343146 5.237147 5.562529 26 C 3.318742 2.518393 1.525001 2.537999 2.998038 27 C 3.750005 3.587764 2.534549 3.622799 3.664442 28 C 4.414682 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093823 30 C 4.373489 4.400055 3.851707 4.424454 4.634583 31 C 3.677645 3.114000 2.564722 3.127909 3.615239 32 H 3.132068 4.460406 5.220397 6.637047 7.642813 33 H 1.081057 2.859021 3.599911 4.874418 5.924520 34 H 4.410013 2.664942 1.923682 2.471600 3.067172 35 H 4.907348 2.736545 2.168929 1.093389 2.154307 36 H 8.131577 5.747486 5.877202 4.951752 5.671771 37 H 8.624491 6.564741 6.820913 6.312943 7.046933 38 H 10.102369 8.352804 8.556931 8.275480 8.863710 39 H 8.642956 7.296935 6.939616 7.074875 7.214828 40 H 6.866395 5.154957 4.627395 4.613625 4.791191 41 H 4.043540 3.828279 2.726059 3.862697 3.817680 42 H 5.547869 6.138120 5.438361 6.176545 6.057198 43 H 5.015780 5.080936 4.701112 5.099686 5.347006 44 H 2.718238 1.091119 2.189607 2.812001 4.224005 45 H 3.299837 1.091289 2.177408 2.732533 4.178642 46 H 6.089384 4.226983 2.788241 2.170327 1.092454 47 H 6.849583 4.710798 3.515027 2.171380 1.092991 48 H 5.882588 4.241326 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740420 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028623 2.502870 3.717749 1.403200 22 C 5.979282 4.406365 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944539 3.764650 2.452510 2.425280 25 C 4.161826 3.764076 2.486885 3.718497 1.402609 26 C 3.865303 6.247974 5.756493 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521234 7.366524 28 C 6.127006 8.529816 7.904014 11.855474 8.746311 29 C 6.579275 8.992529 8.553771 12.908696 9.547264 30 C 5.875335 8.224134 7.968031 12.731901 9.097780 31 C 4.534173 6.862472 6.616151 11.492465 7.770223 32 H 6.775203 7.952541 7.069745 8.922541 7.168475 33 H 5.731835 7.624326 7.225375 11.305249 8.091918 34 H 2.424961 4.174892 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607607 2.940670 37 H 4.829055 2.741545 2.729862 4.583108 2.163347 38 H 6.866516 5.069325 4.648185 2.675324 3.408084 39 H 6.187381 5.883517 4.634031 2.675949 3.408586 40 H 3.784226 4.035151 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270168 9.754735 6.898845 42 H 7.643389 10.059172 9.630046 13.925765 10.617331 43 H 6.521598 8.786907 8.671811 13.628014 9.876390 44 H 3.380723 5.140506 5.009569 9.886044 6.131332 45 H 2.556095 3.926756 3.539934 8.133382 4.485733 46 H 2.767020 4.796514 4.187920 8.574014 5.084248 47 H 2.690500 4.482186 4.395343 9.435561 5.581935 48 H 3.436352 5.706913 5.403328 10.241742 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036879 9.077986 9.032043 7.923376 6.713081 27 C 8.699056 9.606449 9.360528 8.138298 7.054099 28 C 10.082316 10.989717 10.719052 9.474670 8.415057 29 C 10.847279 11.854357 11.709785 10.519738 9.378701 30 C 10.332494 11.439693 11.458108 10.362613 9.132391 31 C 8.979040 10.110209 10.190369 9.147510 7.885487 32 H 7.943633 8.395257 8.128021 7.365026 6.854848 33 H 9.105266 10.072002 10.136097 9.237099 8.178796 34 H 5.104357 5.999803 5.847220 4.730687 3.536766 35 H 6.804397 8.074372 8.403293 7.546322 6.171299 36 H 2.932214 4.252795 5.275675 5.288837 4.291821 37 H 1.085023 2.132935 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248799 9.041567 8.664541 7.390545 6.407665 42 H 11.924374 12.920363 12.746741 11.536000 10.416939 43 H 11.065030 12.224426 12.325617 11.275701 10.012769 44 H 7.095836 8.254569 8.567914 7.791590 6.555202 45 H 5.426081 6.526909 6.826066 6.107592 4.917578 46 H 6.441022 7.428544 7.307742 6.150738 4.920202 47 H 6.779436 7.936109 8.091527 7.126726 5.814438 48 H 7.832107 8.935126 8.935183 7.822346 6.540130 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629910 5.619078 6.440093 7.202264 7.211450 33 H 3.172066 3.703018 4.116852 4.106644 3.623222 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106498 36 H 7.302222 8.312809 9.601028 10.033284 9.220305 37 H 8.340954 9.144523 10.515114 11.166623 10.527356 38 H 10.056294 10.630410 12.016030 12.851390 12.390616 39 H 8.145693 8.175627 9.457348 10.594623 10.579474 40 H 5.894179 6.118563 7.456552 8.468909 8.314532 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744963 3.995992 4.936598 4.994396 4.058944 45 H 3.462984 4.491015 5.717397 6.142305 5.437672 46 H 3.324184 3.653526 4.732289 5.436888 5.220202 47 H 4.007456 4.726535 5.637322 5.957366 5.402893 48 H 2.666444 3.192164 3.926548 4.232578 3.843508 31 32 33 34 35 31 C 0.000000 32 H 6.474632 0.000000 33 H 3.117316 4.163052 0.000000 34 H 4.435089 5.036641 4.986959 0.000000 35 H 2.835091 7.123748 4.777175 3.475617 0.000000 36 H 7.860577 8.756926 8.545849 5.217596 5.207685 37 H 9.150225 8.398939 9.278601 5.632692 6.818065 38 H 11.044921 9.150111 10.910418 7.023280 8.942727 39 H 9.441976 7.419245 9.515314 5.019747 8.084177 40 H 7.127328 6.491024 7.595099 2.753071 5.630429 41 H 3.369629 5.282315 4.264234 3.172370 4.523661 42 H 3.390745 7.983897 4.873746 6.933489 6.066399 43 H 2.136478 7.999755 4.121411 6.557028 4.578822 44 H 2.812313 5.156040 2.675547 3.644548 2.557510 45 H 4.109062 4.601943 3.786096 2.558160 3.022567 46 H 4.247105 7.425424 6.268176 2.647005 3.063004 47 H 4.426435 8.600798 6.839896 3.875616 2.512435 48 H 3.062671 7.887873 5.748520 3.742695 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312324 0.000000 38 H 4.712325 2.456640 0.000000 39 H 6.302781 4.960080 4.306718 0.000000 40 H 4.763977 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804996 10.087252 7.326254 5.427364 42 H 11.096040 12.249684 13.922770 11.569298 9.486815 43 H 9.734052 11.176908 13.144246 11.544599 9.236342 44 H 6.031471 7.107726 9.061909 8.306673 6.113715 45 H 4.832186 5.528433 7.345221 6.678900 4.606620 46 H 5.807442 6.876691 8.453530 6.377399 4.041554 47 H 5.372292 6.965094 8.864920 7.545367 5.158038 48 H 6.703048 8.112078 9.924214 8.087387 5.702745 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481226 5.994775 4.537595 0.000000 45 H 4.566663 7.201651 6.089237 1.771889 0.000000 46 H 3.494566 6.391081 6.054788 4.766835 4.410029 47 H 4.896180 6.870490 5.981921 4.905978 4.824388 48 H 3.557189 5.128725 4.539433 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845809118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000026 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3169 1677. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2611 448. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000059 0.000000607 0.000000296 2 9 0.000000220 0.000001085 0.000000624 3 9 -0.000000403 0.000000435 -0.000000048 4 8 -0.000000112 0.000000027 -0.000000299 5 7 0.000000602 -0.000000173 0.000000179 6 7 0.000000780 -0.000000577 0.000000454 7 7 0.000000792 -0.000000557 0.000000394 8 7 -0.000000176 -0.000000004 -0.000000112 9 7 -0.000000458 -0.000001977 -0.000001127 10 6 0.000000852 -0.000000697 0.000000191 11 6 0.000000941 0.000000160 0.000000662 12 6 0.000000456 0.000000078 0.000000326 13 6 0.000000101 0.000000379 0.000000214 14 6 -0.000000176 0.000000559 0.000000146 15 6 -0.000000546 0.000000783 -0.000000014 16 6 -0.000000117 0.000000372 0.000000015 17 6 -0.000000036 0.000000229 -0.000000020 18 6 -0.000000183 -0.000000099 -0.000000002 19 6 -0.000000288 -0.000001722 -0.000000855 20 6 -0.000000192 -0.000000492 -0.000000298 21 6 -0.000000071 -0.000000649 -0.000000437 22 6 -0.000000122 -0.000001051 -0.000000545 23 6 -0.000000391 -0.000001242 -0.000000716 24 6 -0.000000484 -0.000001089 -0.000000824 25 6 -0.000000415 -0.000000733 -0.000000515 26 6 0.000000050 0.000000508 0.000000328 27 6 -0.000000092 0.000000350 -0.000000014 28 6 -0.000000225 0.000000598 0.000000077 29 6 -0.000000042 0.000000929 0.000000382 30 6 0.000000168 0.000001068 0.000000467 31 6 0.000000091 0.000000956 0.000000360 32 1 0.000000906 -0.000001058 0.000000172 33 1 0.000000855 0.000000189 0.000000694 34 1 -0.000000150 -0.000000187 -0.000000057 35 1 -0.000000048 0.000000893 0.000000344 36 1 0.000000039 0.000000178 0.000000051 37 1 0.000000090 -0.000000491 -0.000000157 38 1 -0.000000015 -0.000001184 -0.000000492 39 1 -0.000000577 -0.000001294 -0.000000896 40 1 -0.000000492 -0.000000591 -0.000000580 41 1 -0.000000255 0.000000087 -0.000000117 42 1 -0.000000084 0.000001058 0.000000414 43 1 0.000000225 0.000001349 0.000000722 44 1 0.000000574 0.000000443 0.000000550 45 1 0.000000470 0.000000060 0.000000407 46 1 -0.000000698 0.000000527 -0.000000261 47 1 -0.000000710 0.000000973 -0.000000070 48 1 -0.000000595 0.000000983 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 RMS 0.000000587 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 0.000000049 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= -3.91D-11 DEPred=-1.56D-11 R= 2.51D+00 Trust test= 2.51D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-4.19602192D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 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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 0.000027 0.000004 NO Predicted change in Energy=-1.652377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979008 6.698544 2 9 0 -1.994852 10.816557 2.790161 3 9 0 2.389857 9.347516 -0.042766 4 8 0 1.083861 8.428604 4.478996 5 7 0 1.111219 11.213434 5.091373 6 7 0 2.123746 10.940270 5.942235 7 7 0 2.684210 12.647510 4.567203 8 7 0 -0.489079 7.380162 6.492151 9 7 0 3.766017 4.200580 11.973166 10 6 0 3.039605 11.825019 5.587923 11 6 0 1.462965 12.228913 4.281326 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474970 7.895319 5.809770 17 6 0 -2.183590 7.277624 8.053904 18 6 0 -0.863879 7.030631 7.772014 19 6 0 2.981156 4.682668 11.262832 20 6 0 0.123823 6.434240 8.682000 21 6 0 -0.110430 6.363696 10.063709 22 6 0 0.820131 5.787979 10.913045 23 6 0 2.016449 5.274526 10.390345 24 6 0 2.266072 5.346416 9.012744 25 6 0 1.325721 5.921535 8.172208 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187494 9.285900 1.973626 28 6 0 1.301715 9.710970 0.658688 29 6 0 0.337330 10.494435 0.043745 30 6 0 -0.781226 10.861125 0.785601 31 6 0 -0.893295 10.436210 2.099750 32 1 0 3.996169 11.881743 6.090247 33 1 0 0.807136 12.628782 3.520618 34 1 0 0.900369 7.982359 5.329519 35 1 0 -2.211013 8.978549 4.143419 36 1 0 -2.733787 7.069900 8.960446 37 1 0 -1.020523 6.777261 10.485574 38 1 0 0.631004 5.740856 11.980034 39 1 0 3.191132 4.949427 8.608506 40 1 0 1.514302 5.970402 7.105662 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460211 10.807774 -0.986853 43 1 0 -1.568148 11.472149 0.357354 44 1 0 -0.941387 11.088181 4.835031 45 1 0 -0.252760 10.114977 6.145854 46 1 0 -0.488803 6.497080 3.635188 47 1 0 -2.263935 6.518200 3.637243 48 1 0 -1.370867 7.426655 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446426 3.885970 5.610343 2.851496 0.000000 6 N 5.936393 5.187844 6.199026 3.087215 1.350480 7 N 7.632557 5.329529 5.677008 4.513099 2.192174 8 N 2.556075 5.270758 7.407016 2.761551 4.383732 9 N 9.349359 12.699856 13.144101 9.012921 10.177777 10 C 7.217042 5.847240 6.185859 4.073117 2.083091 11 C 6.596613 4.021793 5.278196 3.824283 1.345771 12 C 4.088690 3.015638 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882564 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715609 3.808964 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358553 8.776419 4.073327 5.346278 19 C 8.189045 11.583239 12.244468 7.978233 9.177935 20 C 3.982950 7.642465 9.473311 4.750201 6.058733 21 C 4.699424 8.734044 10.830302 6.072825 7.052412 22 C 6.073968 9.959517 11.626011 6.959845 7.963175 23 C 6.764815 10.225822 11.206180 6.764760 8.010566 24 C 6.297195 9.316569 9.900827 5.608242 7.150716 25 C 4.981851 7.997117 8.964124 4.470314 6.127132 26 C 5.267684 2.375002 3.626988 2.359587 3.018938 27 C 6.424919 3.624495 2.348469 2.650014 3.666272 28 C 7.595266 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949385 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716476 31 C 5.610747 1.354533 4.068748 3.687877 3.684015 32 H 8.004074 6.922248 6.827620 4.796023 3.125272 33 H 6.778779 3.415972 5.096020 4.317008 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606465 6.041847 6.850013 37 H 4.423624 8.745548 11.361463 6.575283 7.302147 38 H 6.770361 10.821812 12.674749 7.980892 8.810979 39 H 7.122469 9.755552 9.738056 5.796389 7.478907 40 H 4.926279 7.377190 7.954339 3.623177 5.631094 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597534 5.993737 6.126434 43 H 7.373270 2.555470 4.509984 5.769250 5.445812 44 H 4.151672 2.316261 6.157922 3.361807 2.072339 45 H 3.496627 3.845488 6.772845 2.721916 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389286 6.573072 3.945369 5.962498 48 H 4.611295 3.468071 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443612 0.000000 9 N 9.191986 11.285798 7.632635 0.000000 10 C 1.321785 1.358185 5.746824 9.971513 0.000000 11 C 2.203600 1.322266 5.675263 11.354408 2.087132 12 C 2.434560 3.603242 3.376420 10.049537 3.473545 13 C 3.298534 4.421953 2.970837 10.012506 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743408 6.944873 3.172309 10.365027 6.792022 16 C 4.715934 6.436308 1.304995 8.894183 5.989419 17 C 6.035500 8.042899 2.306719 7.760582 7.351301 18 C 5.249692 7.376251 1.378657 6.862565 6.556950 19 C 8.258419 10.409531 6.486787 1.163181 9.122565 20 C 5.640063 7.879839 2.462896 5.393198 6.865537 21 C 6.551574 8.803858 3.732640 4.832384 7.731845 22 C 7.276982 9.528781 4.877846 3.510262 8.350379 23 C 7.204016 9.418905 5.089920 2.592233 8.186517 24 C 6.382749 8.558250 4.252102 3.510965 7.368856 25 C 5.549534 7.751148 2.871181 4.833634 6.668362 26 C 4.025739 4.383102 4.427475 11.346581 4.661252 27 C 4.400382 4.501912 5.182644 11.510867 4.789632 28 C 5.486601 5.080457 6.532143 12.823985 5.637980 29 C 6.179177 5.532201 7.208577 13.916881 6.309568 30 C 5.919122 5.431476 6.690827 13.791370 6.212096 31 C 4.911345 4.876137 5.366191 12.572852 5.437264 32 H 2.101011 2.151116 6.367354 9.677911 1.081925 33 H 3.232455 2.149208 6.169132 12.297770 3.147015 34 H 3.259035 5.052410 1.909167 8.164058 4.405580 35 H 5.086672 6.132217 3.322114 10.948005 6.144752 36 H 6.905432 8.931126 3.350740 7.717313 8.204701 37 H 6.918020 9.122060 4.073493 5.635883 8.121052 38 H 8.106614 10.337678 5.835989 3.492965 9.147539 39 H 6.643682 8.709167 4.891972 3.494596 7.511368 40 H 5.140484 7.238524 2.525342 5.647573 6.237517 41 H 4.191265 4.574254 4.924600 10.701387 4.596523 42 H 7.127213 6.259259 8.281616 14.917957 7.135526 43 H 6.715941 6.098101 7.452817 14.705649 6.979595 44 H 3.262333 3.955779 4.086568 10.979603 4.118018 45 H 2.523955 4.187081 2.766764 9.224328 3.751692 46 H 5.647106 6.983154 2.990330 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087270 6.954634 4.179378 11.327153 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524002 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969518 2.522641 1.504326 2.481264 17 C 7.214220 4.789518 4.817902 3.915590 4.672661 18 C 6.679913 4.387726 4.270431 3.670836 4.346816 19 C 10.391927 8.972295 8.928729 8.920190 9.263473 20 C 7.398478 5.368948 5.283189 4.933639 5.478400 21 C 8.385243 6.411793 6.528675 6.146393 6.769188 22 C 9.267069 7.491982 7.595339 7.344705 7.885270 23 C 9.273077 7.683511 7.629576 7.543539 7.934340 24 C 8.390474 6.839745 6.598442 6.599148 6.872935 25 C 7.412207 5.641173 5.343157 5.237149 5.562522 26 C 3.318750 2.518393 1.525001 2.538000 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729557 3.809677 4.770186 4.655597 29 C 4.715142 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400057 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220391 6.637049 7.642809 33 H 1.081057 2.859019 3.599930 4.874423 5.924535 34 H 4.410039 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131563 5.747473 5.877198 4.951753 5.671777 37 H 8.624437 6.564692 6.820886 6.312934 7.046941 38 H 10.102333 8.352766 8.556911 8.275474 8.863716 39 H 8.643030 7.296960 6.939634 7.074879 7.214818 40 H 6.866475 5.154993 4.627421 4.613631 4.791176 41 H 4.043569 3.828276 2.726058 3.862698 3.817681 42 H 5.547870 6.138120 5.438361 6.176545 6.057201 43 H 5.015764 5.080938 4.701113 5.099687 5.347009 44 H 2.718228 1.091119 2.189606 2.811995 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089401 4.226982 2.788240 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486884 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291531 6.763581 27 C 4.872210 7.236516 6.551006 10.521232 7.366522 28 C 6.127007 8.529815 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731898 9.097777 31 C 4.534173 6.862469 6.616148 11.492463 7.770220 32 H 6.775220 7.952564 7.069773 8.922587 7.168509 33 H 5.731832 7.624304 7.225369 11.305264 8.091918 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940668 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408586 40 H 3.784228 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131445 6.270167 9.754733 6.898843 42 H 7.643389 10.059171 9.630045 13.925763 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876387 44 H 3.380710 5.140482 5.009550 9.886030 6.131314 45 H 2.556097 3.926746 3.539923 8.133367 4.485719 46 H 2.767021 4.796520 4.187922 8.574011 5.084248 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036863 9.077972 9.032040 7.923385 6.713091 27 C 8.699042 9.606436 9.360526 8.138307 7.054111 28 C 10.082302 10.989705 10.719049 9.474680 8.415068 29 C 10.847265 11.854345 11.709782 10.519747 9.378711 30 C 10.332479 11.439680 11.458105 10.362621 9.132400 31 C 8.979025 10.110195 10.190366 9.147518 7.885497 32 H 7.943639 8.395269 8.128065 7.365101 6.854920 33 H 9.105233 10.071978 10.136107 9.237142 8.178838 34 H 5.104345 5.999792 5.847218 4.730696 3.536779 35 H 6.804392 8.074368 8.403291 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041555 8.664539 7.390555 6.407677 42 H 11.924360 12.920350 12.746738 11.536008 10.416949 43 H 11.065015 12.224413 12.325614 11.275709 10.012778 44 H 7.095796 8.254535 8.567899 7.791595 6.555209 45 H 5.426044 6.526876 6.826051 6.107597 4.917588 46 H 6.441028 7.428549 7.307740 6.150729 4.920193 47 H 6.779449 7.936119 8.091526 7.126714 5.814426 48 H 7.832110 8.935127 8.935181 7.822339 6.540124 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629885 5.619041 6.440044 7.202216 7.211410 33 H 3.172095 3.703068 4.116902 4.106677 3.623234 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059574 4.106498 36 H 7.302219 8.312807 9.601027 10.033282 9.220303 37 H 8.340928 9.144499 10.515090 11.166599 10.527331 38 H 10.056274 10.630391 12.016011 12.851371 12.390596 39 H 8.145712 8.175647 9.457367 10.594641 10.579492 40 H 5.894203 6.118589 7.456575 8.468931 8.314553 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994404 4.058952 45 H 3.462985 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653529 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192166 3.926551 4.232581 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036653 4.986989 0.000000 35 H 2.835091 7.123748 4.777166 3.475619 0.000000 36 H 7.860574 8.756950 8.545820 5.217596 5.207686 37 H 9.150199 8.398918 9.278537 5.632672 6.818055 38 H 11.044901 9.150104 10.910374 7.023264 8.942721 39 H 9.441993 7.419347 9.515384 5.019764 8.084182 40 H 7.127350 6.491123 7.595173 2.753102 5.630436 41 H 3.369629 5.282282 4.264290 3.172367 4.523661 42 H 3.390745 7.983843 4.873778 6.933488 6.066398 43 H 2.136478 7.999715 4.121408 6.557029 4.578821 44 H 2.812320 5.156042 2.675531 3.644546 2.557505 45 H 4.109068 4.601950 3.786088 2.558157 3.022578 46 H 4.247108 7.425421 6.268202 2.647000 3.063004 47 H 4.426437 8.600798 6.839905 3.875614 2.512435 48 H 3.062674 7.887859 5.748539 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312342 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763966 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804974 10.087234 7.326275 5.427391 42 H 11.096039 12.249660 13.922750 11.569316 9.486837 43 H 9.734049 11.176883 13.144226 11.544616 9.236362 44 H 6.031446 7.107667 9.061863 8.306692 6.113742 45 H 4.832176 5.528379 7.345177 6.678919 4.606652 46 H 5.807448 6.876701 8.453537 6.377385 4.041535 47 H 5.372302 6.965115 8.864936 7.545348 5.158012 48 H 6.703053 8.112083 9.924218 8.087378 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994784 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494568 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824393 48 H 3.557190 5.128729 4.539436 4.414293 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845366315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000027 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2939 2803. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3509 3362. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000638 0.000000234 2 9 0.000000381 0.000001022 0.000000659 3 9 -0.000000332 0.000000408 -0.000000080 4 8 -0.000000109 -0.000000086 0.000000098 5 7 0.000000570 -0.000000158 0.000000574 6 7 0.000000640 -0.000000548 0.000000083 7 7 0.000001131 -0.000000462 0.000000679 8 7 -0.000000122 0.000000046 -0.000000105 9 7 -0.000000396 -0.000002008 -0.000001066 10 6 0.000000886 -0.000000562 0.000000223 11 6 0.000000834 -0.000000210 0.000000333 12 6 0.000000396 0.000000246 0.000000409 13 6 -0.000000023 0.000000227 0.000000126 14 6 -0.000000129 0.000000671 0.000000128 15 6 -0.000000588 0.000000771 -0.000000110 16 6 -0.000000183 0.000000459 0.000000107 17 6 -0.000000071 0.000000169 0.000000106 18 6 -0.000000171 -0.000000079 -0.000000208 19 6 -0.000000459 -0.000001627 -0.000001002 20 6 -0.000000195 -0.000000513 -0.000000350 21 6 -0.000000083 -0.000000694 -0.000000234 22 6 -0.000000168 -0.000001056 -0.000000484 23 6 -0.000000248 -0.000001306 -0.000000749 24 6 -0.000000381 -0.000001125 -0.000000684 25 6 -0.000000371 -0.000000694 -0.000000585 26 6 -0.000000057 0.000000570 0.000000129 27 6 -0.000000186 0.000000398 0.000000049 28 6 -0.000000184 0.000000576 0.000000107 29 6 -0.000000078 0.000000917 0.000000326 30 6 0.000000095 0.000001093 0.000000535 31 6 0.000000150 0.000000860 0.000000514 32 1 0.000000889 -0.000001050 0.000000207 33 1 0.000000805 0.000000234 0.000000607 34 1 -0.000000167 -0.000000056 -0.000000239 35 1 -0.000000001 0.000000869 0.000000337 36 1 -0.000000035 0.000000195 0.000000057 37 1 0.000000077 -0.000000538 -0.000000162 38 1 -0.000000043 -0.000001198 -0.000000518 39 1 -0.000000593 -0.000001256 -0.000000920 40 1 -0.000000470 -0.000000585 -0.000000548 41 1 -0.000000295 0.000000121 -0.000000160 42 1 -0.000000088 0.000001087 0.000000356 43 1 0.000000224 0.000001368 0.000000692 44 1 0.000000600 0.000000431 0.000000584 45 1 0.000000483 -0.000000008 0.000000295 46 1 -0.000000708 0.000000517 -0.000000260 47 1 -0.000000690 0.000000985 -0.000000076 48 1 -0.000000597 0.000000942 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000041 Search for a local minimum. Step number 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= -1.23D-11 DEPred=-1.65D-11 R= 7.43D-01 Trust test= 7.43D-01 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.46661319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 -0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 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2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 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0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.133011D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979009 6.698545 2 9 0 -1.994854 10.816559 2.790160 3 9 0 2.389846 9.347509 -0.042774 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111223 11.213432 5.091374 6 7 0 2.123735 10.940273 5.942256 7 7 0 2.684234 12.647487 4.567207 8 7 0 -0.489078 7.380169 6.492153 9 7 0 3.766022 4.200585 11.973165 10 6 0 3.039606 11.825009 5.587945 11 6 0 1.462991 12.228895 4.281316 12 6 0 -0.109882 10.438927 5.113590 13 6 0 -0.053388 9.196323 4.181820 14 6 0 -1.352374 8.343996 4.379155 15 6 0 -1.368981 7.118757 3.455546 16 6 0 -1.474970 7.895325 5.809772 17 6 0 -2.183590 7.277623 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981160 4.682672 11.262832 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110440 6.363672 10.063706 22 6 0 0.820122 5.787956 10.913042 23 6 0 2.016452 5.274529 10.390344 24 6 0 2.266087 5.346445 9.012747 25 6 0 1.325734 5.921562 8.172211 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187488 9.285898 1.973621 28 6 0 1.301707 9.710965 0.658682 29 6 0 0.337321 10.494430 0.043740 30 6 0 -0.781233 10.861122 0.785597 31 6 0 -0.893299 10.436210 2.099747 32 1 0 3.996162 11.881734 6.090285 33 1 0 0.807178 12.628756 3.520590 34 1 0 0.900366 7.982367 5.329520 35 1 0 -2.211015 8.978554 4.143421 36 1 0 -2.733788 7.069897 8.960446 37 1 0 -1.020543 6.777216 10.485570 38 1 0 0.630985 5.740814 11.980028 39 1 0 3.191156 4.949476 8.608511 40 1 0 1.514324 5.970448 7.105668 41 1 0 1.960581 8.673583 2.420551 42 1 0 0.460200 10.807768 -0.986859 43 1 0 -1.568155 11.472148 0.357351 44 1 0 -0.941383 11.088193 4.835020 45 1 0 -0.252768 10.114986 6.145849 46 1 0 -0.488808 6.497083 3.635189 47 1 0 -2.263940 6.518205 3.637248 48 1 0 -1.370873 7.426657 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926375 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246522 4.795454 0.000000 5 N 5.446428 3.885976 5.610349 2.851489 0.000000 6 N 5.936383 5.187850 6.199056 3.087219 1.350480 7 N 7.632560 5.329546 5.677010 4.513082 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383726 9 N 9.349360 12.699858 13.144104 9.012922 10.177771 10 C 7.217035 5.847253 6.185887 4.073112 2.083091 11 C 6.596622 4.021807 5.278181 3.824263 1.345771 12 C 4.088695 3.015635 5.833346 2.422624 1.446184 13 C 4.036798 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715605 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345604 9.526643 4.978048 5.926463 18 C 2.543279 6.358555 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978234 9.177929 20 C 3.982950 7.642466 9.473313 4.750202 6.058730 21 C 4.699424 8.734053 10.830311 6.072833 7.052426 22 C 6.073968 9.959525 11.626020 6.959853 7.963186 23 C 6.764816 10.225824 11.206183 6.764761 8.010561 24 C 6.297196 9.316564 9.900822 5.608235 7.150693 25 C 4.981853 7.997111 8.964119 4.470305 6.127108 26 C 5.267685 2.375001 3.626988 2.359588 3.018944 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595266 4.078340 1.344689 4.035677 4.684277 29 C 7.843591 3.617407 2.352822 4.949387 5.156986 30 C 6.931107 2.343744 3.610120 4.799675 4.716485 31 C 5.610748 1.354533 4.068748 3.687878 3.684022 32 H 8.004061 6.922261 6.827661 4.796022 3.125272 33 H 6.778798 3.415987 5.095977 4.316981 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246684 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256440 10.606465 6.041848 6.850015 37 H 4.423623 8.745565 11.361478 6.575298 7.302177 38 H 6.770360 10.821825 12.674762 7.980904 8.811000 39 H 7.122470 9.755541 9.738045 5.796375 7.478872 40 H 4.926282 7.377177 7.954326 3.623157 5.631052 41 H 6.561192 4.513804 2.589675 2.250744 3.782266 42 H 8.877062 4.504802 2.597535 5.993740 6.126444 43 H 7.373271 2.555470 4.509985 5.769251 5.445822 44 H 4.151687 2.316255 6.157917 3.361806 2.072340 45 H 3.496626 3.845479 6.772849 2.721918 2.044253 46 H 4.208789 4.651895 5.471653 2.629845 5.188884 47 H 3.463752 4.389284 6.573070 3.945371 5.962497 48 H 4.611292 3.468070 4.882076 3.364861 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450114 6.443599 0.000000 9 N 9.191973 11.285772 7.632635 0.000000 10 C 1.321785 1.358185 5.746809 9.971487 0.000000 11 C 2.203600 1.322266 5.675255 11.354393 2.087132 12 C 2.434560 3.603242 3.376422 10.049543 3.473545 13 C 3.298540 4.421949 2.970838 10.012510 4.295788 14 C 4.611645 5.903355 2.477701 10.051607 5.733072 15 C 5.743412 6.944869 3.172310 10.365029 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989409 17 C 6.035487 8.042898 2.306719 7.760583 7.351289 18 C 5.249679 7.376242 1.378657 6.862566 6.556935 19 C 8.258406 10.409507 6.486788 1.163181 9.122540 20 C 5.640049 7.879825 2.462897 5.393198 6.865518 21 C 6.551577 8.803865 3.732643 4.832384 7.731845 22 C 7.276983 9.528782 4.877848 3.510261 8.350375 23 C 7.204002 9.418884 5.089921 2.592233 8.186493 24 C 6.382718 8.558206 4.252101 3.510965 7.368813 25 C 5.549501 7.751106 2.871180 4.833634 6.668319 26 C 4.025756 4.383106 4.427476 11.346584 4.661266 27 C 4.400407 4.501912 5.182645 11.510870 4.789652 28 C 5.486628 5.080464 6.532144 12.823988 5.638007 29 C 6.179203 5.532215 7.208577 13.916884 6.309596 30 C 5.919142 5.431494 6.690827 13.791373 6.212120 31 C 4.911359 4.876151 5.366192 12.572855 5.437282 32 H 2.101011 2.151116 6.367336 9.677876 1.081925 33 H 3.232455 2.149209 6.169128 12.297758 3.147015 34 H 3.259031 5.052391 1.909166 8.164060 4.405568 35 H 5.086670 6.132221 3.322114 10.948007 6.144753 36 H 6.905418 8.931126 3.350740 7.717315 8.204689 37 H 6.918036 9.122088 4.073498 5.635882 8.121069 38 H 8.106625 10.337693 5.835992 3.492965 9.147547 39 H 6.643640 8.709104 4.891969 3.494597 7.511308 40 H 5.140434 7.238461 2.525338 5.647573 6.237456 41 H 4.191290 4.574245 4.924601 10.701391 4.596539 42 H 7.127240 6.259276 8.281617 14.917961 7.135557 43 H 6.715959 6.098124 7.452817 14.705652 6.979619 44 H 3.262330 3.955783 4.086577 10.979613 4.118018 45 H 2.523948 4.187082 2.766766 9.224339 3.751688 46 H 5.647112 6.983145 2.990331 9.638429 6.682047 47 H 6.642247 7.932046 3.470389 10.546057 7.752097 48 H 6.087279 6.954634 4.179379 11.327155 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214226 4.789525 4.817904 3.915590 4.672657 18 C 6.679912 4.387733 4.270434 3.670837 4.346815 19 C 10.391914 8.972301 8.928732 8.920191 9.263474 20 C 7.398472 5.368955 5.283192 4.933640 5.478400 21 C 8.385258 6.411814 6.528687 6.146397 6.769185 22 C 9.267079 7.492001 7.595349 7.344708 7.885268 23 C 9.273065 7.683517 7.629579 7.543541 7.934341 24 C 8.390442 6.839739 6.598438 6.599147 6.872940 25 C 7.412176 5.641165 5.343150 5.237148 5.562527 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750011 3.587764 2.534549 3.622800 3.664442 28 C 4.414687 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634584 31 C 3.677644 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220396 6.637047 7.642812 33 H 1.081057 2.859020 3.599916 4.874420 5.924525 34 H 4.410020 2.664942 1.923682 2.471600 3.067171 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131572 5.747482 5.877201 4.951752 5.671773 37 H 8.624472 6.564724 6.820904 6.312940 7.046936 38 H 10.102356 8.352792 8.556924 8.275478 8.863712 39 H 8.642981 7.296945 6.939623 7.074877 7.214824 40 H 6.866422 5.154971 4.627405 4.613627 4.791186 41 H 4.043548 3.828279 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057199 43 H 5.015776 5.080936 4.701112 5.099686 5.347007 44 H 2.718235 1.091119 2.189607 2.812000 4.224004 45 H 3.299836 1.091289 2.177408 2.732534 4.178643 46 H 6.089389 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241325 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979282 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756493 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366525 28 C 6.127007 8.529816 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224133 7.968030 12.731901 9.097779 31 C 4.534173 6.862471 6.616150 11.492465 7.770222 32 H 6.775207 7.952545 7.069751 8.922553 7.168483 33 H 5.731834 7.624320 7.225373 11.305254 8.091918 34 H 2.424962 4.174892 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888303 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059172 9.630046 13.925766 10.617331 43 H 6.521597 8.786906 8.671810 13.628013 9.876390 44 H 3.380719 5.140499 5.009564 9.886040 6.131328 45 H 2.556095 3.926752 3.539930 8.133379 4.485729 46 H 2.767021 4.796516 4.187920 8.574013 5.084248 47 H 2.690501 4.482190 4.395345 9.435560 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036874 9.077982 9.032043 7.923380 6.713085 27 C 8.699052 9.606446 9.360529 8.138302 7.054105 28 C 10.082312 10.989714 10.719052 9.474675 8.415062 29 C 10.847275 11.854354 11.709785 10.519742 9.378706 30 C 10.332489 11.439689 11.458108 10.362617 9.132395 31 C 8.979035 10.110204 10.190368 9.147513 7.885491 32 H 7.943630 8.395257 8.128033 7.365049 6.854871 33 H 9.105255 10.071993 10.136100 9.237113 8.178810 34 H 5.104353 5.999799 5.847220 4.730691 3.536771 35 H 6.804395 8.074371 8.403293 7.546323 6.171300 36 H 2.932216 4.252796 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248796 9.041564 8.664542 7.390550 6.407671 42 H 11.924370 12.920359 12.746741 11.536004 10.416944 43 H 11.065025 12.224422 12.325617 11.275705 10.012773 44 H 7.095824 8.254559 8.567911 7.791594 6.555207 45 H 5.426069 6.526899 6.826063 6.107596 4.917583 46 H 6.441024 7.428546 7.307741 6.150735 4.920199 47 H 6.779441 7.936112 8.091527 7.126722 5.814434 48 H 7.832108 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629904 5.619069 6.440081 7.202253 7.211440 33 H 3.172075 3.703032 4.116866 4.106653 3.623226 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106498 36 H 7.302221 8.312809 9.601028 10.033283 9.220304 37 H 8.340945 9.144516 10.515106 11.166615 10.527347 38 H 10.056288 10.630405 12.016025 12.851384 12.390610 39 H 8.145701 8.175635 9.457356 10.594630 10.579481 40 H 5.894188 6.118573 7.456561 8.468918 8.314540 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995993 4.936599 4.994397 4.058945 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324186 3.653528 4.732291 5.436890 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474625 0.000000 33 H 3.117319 4.163051 0.000000 34 H 4.435089 5.036644 4.986968 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860575 8.756930 8.545840 5.217595 5.207685 37 H 9.150216 8.398926 9.278579 5.632685 6.818062 38 H 11.044915 9.150103 10.910403 7.023275 8.942725 39 H 9.441983 7.419279 9.515337 5.019754 8.084179 40 H 7.127336 6.491057 7.595124 2.753083 5.630432 41 H 3.369629 5.282308 4.264249 3.172370 4.523660 42 H 3.390745 7.983884 4.873755 6.933489 6.066398 43 H 2.136478 7.999745 4.121411 6.557029 4.578821 44 H 2.812314 5.156040 2.675543 3.644547 2.557509 45 H 4.109063 4.601945 3.786094 2.558159 3.022569 46 H 4.247107 7.425423 6.268183 2.647003 3.063004 47 H 4.426435 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887869 5.748526 3.742694 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312331 0.000000 38 H 4.712328 2.456640 0.000000 39 H 6.302778 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804989 10.087247 7.326263 5.427375 42 H 11.096040 12.249676 13.922763 11.569306 9.486824 43 H 9.734051 11.176899 13.144239 11.544606 9.236349 44 H 6.031463 7.107707 9.061895 8.306682 6.113726 45 H 4.832182 5.528415 7.345206 6.678909 4.606633 46 H 5.807444 6.876695 8.453532 6.377394 4.041547 47 H 5.372295 6.965102 8.864926 7.545360 5.158029 48 H 6.703050 8.112080 9.924215 8.087384 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481227 5.994777 4.537597 0.000000 45 H 4.566662 7.201651 6.089239 1.771889 0.000000 46 H 3.494567 6.391083 6.054789 4.766833 4.410028 47 H 4.896181 6.870491 5.981921 4.905976 4.824389 48 H 3.557189 5.128727 4.539435 4.414294 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845294604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000018 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 709. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2746. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3150 1519. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000051 0.000000623 0.000000254 2 9 0.000000247 0.000001078 0.000000610 3 9 -0.000000387 0.000000428 -0.000000060 4 8 -0.000000130 0.000000042 -0.000000264 5 7 0.000000716 -0.000000060 0.000000201 6 7 0.000000710 -0.000000590 0.000000391 7 7 0.000000756 -0.000000477 0.000000311 8 7 -0.000000197 0.000000010 -0.000000104 9 7 -0.000000438 -0.000001989 -0.000001109 10 6 0.000000846 -0.000000787 0.000000302 11 6 0.000000839 0.000000050 0.000000616 12 6 0.000000474 0.000000118 0.000000344 13 6 0.000000070 0.000000375 0.000000182 14 6 -0.000000180 0.000000572 0.000000147 15 6 -0.000000554 0.000000782 -0.000000026 16 6 -0.000000141 0.000000371 0.000000054 17 6 -0.000000017 0.000000226 -0.000000015 18 6 -0.000000123 -0.000000103 -0.000000059 19 6 -0.000000352 -0.000001683 -0.000000909 20 6 -0.000000197 -0.000000484 -0.000000344 21 6 -0.000000058 -0.000000664 -0.000000384 22 6 -0.000000102 -0.000001061 -0.000000545 23 6 -0.000000362 -0.000001255 -0.000000721 24 6 -0.000000489 -0.000001089 -0.000000778 25 6 -0.000000393 -0.000000738 -0.000000515 26 6 0.000000062 0.000000505 0.000000305 27 6 -0.000000152 0.000000364 0.000000045 28 6 -0.000000198 0.000000582 0.000000087 29 6 -0.000000043 0.000000932 0.000000357 30 6 0.000000126 0.000001082 0.000000501 31 6 0.000000128 0.000000920 0.000000402 32 1 0.000000961 -0.000001047 0.000000204 33 1 0.000000888 0.000000181 0.000000718 34 1 -0.000000134 -0.000000182 -0.000000077 35 1 -0.000000037 0.000000874 0.000000353 36 1 0.000000005 0.000000175 0.000000080 37 1 0.000000072 -0.000000498 -0.000000154 38 1 -0.000000027 -0.000001186 -0.000000505 39 1 -0.000000587 -0.000001280 -0.000000904 40 1 -0.000000488 -0.000000587 -0.000000571 41 1 -0.000000262 0.000000091 -0.000000123 42 1 -0.000000085 0.000001064 0.000000397 43 1 0.000000223 0.000001355 0.000000711 44 1 0.000000586 0.000000431 0.000000571 45 1 0.000000480 0.000000061 0.000000366 46 1 -0.000000704 0.000000527 -0.000000264 47 1 -0.000000707 0.000000971 -0.000000073 48 1 -0.000000596 0.000000973 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001989 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000039 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -1.46D-11 DEPred=-8.13D-12 R= 1.79D+00 Trust test= 1.79D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.19552663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 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2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 -0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 -0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00000 0.00000 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 -0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D12 -3.11409 0.00000 0.00000 -0.00000 -0.00000 -3.11409 D13 0.03886 0.00000 0.00000 -0.00000 -0.00000 0.03886 D14 -1.55659 0.00000 0.00000 0.00001 0.00001 -1.55658 D15 2.58037 0.00000 0.00000 0.00002 0.00002 2.58039 D16 0.54177 0.00000 0.00000 0.00002 0.00002 0.54179 D17 1.55216 0.00000 0.00000 0.00002 0.00002 1.55218 D18 -0.59406 0.00000 0.00000 0.00002 0.00002 -0.59404 D19 -2.63266 0.00000 0.00000 0.00002 0.00002 -2.63264 D20 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 D25 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 -0.00000 0.00000 -0.00000 -0.00000 -3.12397 D28 0.01389 0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92766 -0.00000 0.00000 0.00001 0.00001 0.92767 D31 3.04235 0.00000 0.00000 0.00001 0.00001 3.04236 D32 -1.12672 0.00000 0.00000 0.00001 0.00001 -1.12670 D33 3.05632 -0.00000 0.00000 0.00001 0.00001 3.05632 D34 -1.11218 0.00000 0.00000 0.00001 0.00001 -1.11217 D35 1.00194 0.00000 0.00000 0.00001 0.00001 1.00195 D36 -1.13999 -0.00000 0.00000 0.00001 0.00001 -1.13998 D37 0.97470 0.00000 0.00000 0.00001 0.00001 0.97471 D38 3.08883 0.00000 0.00000 0.00001 0.00001 3.08884 D39 -1.05738 0.00000 0.00000 0.00000 0.00000 -1.05738 D40 1.07234 0.00000 0.00000 0.00000 0.00000 1.07234 D41 3.13638 0.00000 0.00000 0.00000 0.00000 3.13638 D42 3.11621 0.00000 0.00000 0.00000 0.00000 3.11621 D43 -1.03726 0.00000 0.00000 0.00000 0.00000 -1.03726 D44 1.02678 0.00000 0.00000 0.00000 0.00000 1.02678 D45 1.00880 -0.00000 0.00000 0.00000 0.00000 1.00881 D46 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D47 -1.08063 -0.00000 0.00000 0.00000 0.00000 -1.08062 D48 -0.01116 -0.00000 0.00000 -0.00000 -0.00000 -0.01117 D49 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D50 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 D51 -1.05718 -0.00000 0.00000 -0.00000 -0.00000 -1.05718 D52 -2.10988 -0.00000 0.00000 -0.00000 -0.00000 -2.10988 D53 1.04491 -0.00000 0.00000 -0.00000 -0.00000 1.04491 D54 1.00813 -0.00000 0.00000 -0.00000 -0.00000 1.00813 D55 3.10308 -0.00000 0.00000 -0.00000 -0.00000 3.10308 D56 -1.09004 -0.00000 0.00000 -0.00000 -0.00000 -1.09005 D57 -1.13159 -0.00000 0.00000 0.00000 0.00000 -1.13159 D58 0.96336 0.00000 0.00000 0.00000 0.00000 0.96336 D59 3.05342 0.00000 0.00000 0.00000 0.00000 3.05342 D60 3.08706 0.00000 0.00000 -0.00000 -0.00000 3.08706 D61 -1.10117 0.00000 0.00000 0.00000 0.00000 -1.10117 D62 0.98889 0.00000 0.00000 0.00000 0.00000 0.98889 D63 2.36257 -0.00000 0.00000 -0.00001 -0.00001 2.36256 D64 -0.80744 -0.00000 0.00000 -0.00000 -0.00000 -0.80744 D65 -1.76949 -0.00000 0.00000 -0.00001 -0.00001 -1.76949 D66 1.34369 0.00000 0.00000 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0.00000 0.00000 3.13985 D85 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D94 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 -0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D101 -3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.438041D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979009 6.698544 2 9 0 -1.994852 10.816557 2.790160 3 9 0 2.389857 9.347516 -0.042766 4 8 0 1.083861 8.428605 4.478996 5 7 0 1.111219 11.213435 5.091373 6 7 0 2.123745 10.940271 5.942236 7 7 0 2.684210 12.647510 4.567203 8 7 0 -0.489079 7.380162 6.492151 9 7 0 3.766017 4.200578 11.973165 10 6 0 3.039604 11.825020 5.587923 11 6 0 1.462965 12.228913 4.281325 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474970 7.895319 5.809770 17 6 0 -2.183590 7.277625 8.053904 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981156 4.682667 11.262832 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110430 6.363695 10.063709 22 6 0 0.820131 5.787978 10.913045 23 6 0 2.016449 5.274525 10.390344 24 6 0 2.266073 5.346416 9.012744 25 6 0 1.325721 5.921535 8.172208 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187494 9.285900 1.973626 28 6 0 1.301715 9.710969 0.658688 29 6 0 0.337330 10.494434 0.043745 30 6 0 -0.781226 10.861124 0.785600 31 6 0 -0.893295 10.436210 2.099749 32 1 0 3.996168 11.881744 6.090249 33 1 0 0.807137 12.628781 3.520616 34 1 0 0.900369 7.982360 5.329519 35 1 0 -2.211014 8.978549 4.143419 36 1 0 -2.733786 7.069901 8.960447 37 1 0 -1.020523 6.777260 10.485574 38 1 0 0.631003 5.740854 11.980033 39 1 0 3.191133 4.949427 8.608506 40 1 0 1.514302 5.970403 7.105662 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460211 10.807774 -0.986853 43 1 0 -1.568148 11.472149 0.357354 44 1 0 -0.941387 11.088182 4.835031 45 1 0 -0.252760 10.114978 6.145854 46 1 0 -0.488802 6.497080 3.635188 47 1 0 -2.263935 6.518200 3.637243 48 1 0 -1.370866 7.426654 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446426 3.885970 5.610343 2.851496 0.000000 6 N 5.936392 5.187844 6.199027 3.087215 1.350480 7 N 7.632557 5.329530 5.677008 4.513098 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383732 9 N 9.349359 12.699857 13.144101 9.012921 10.177778 10 C 7.217041 5.847241 6.185860 4.073117 2.083091 11 C 6.596612 4.021793 5.278195 3.824282 1.345771 12 C 4.088689 3.015638 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882564 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715609 3.808965 5.597711 2.963036 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358553 8.776419 4.073327 5.346278 19 C 8.189045 11.583239 12.244468 7.978234 9.177936 20 C 3.982950 7.642465 9.473311 4.750201 6.058734 21 C 4.699424 8.734045 10.830302 6.072825 7.052413 22 C 6.073968 9.959517 11.626011 6.959845 7.963176 23 C 6.764815 10.225823 11.206180 6.764760 8.010567 24 C 6.297195 9.316569 9.900827 5.608242 7.150716 25 C 4.981852 7.997117 8.964124 4.470314 6.127133 26 C 5.267684 2.375002 3.626988 2.359587 3.018939 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949385 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716476 31 C 5.610747 1.354533 4.068748 3.687877 3.684015 32 H 8.004073 6.922249 6.827622 4.796023 3.125272 33 H 6.778779 3.415972 5.096017 4.317007 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606464 6.041847 6.850012 37 H 4.423624 8.745549 11.361463 6.575284 7.302149 38 H 6.770361 10.821813 12.674749 7.980893 8.810981 39 H 7.122469 9.755552 9.738055 5.796389 7.478907 40 H 4.926279 7.377190 7.954339 3.623177 5.631094 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126434 43 H 7.373270 2.555470 4.509985 5.769250 5.445812 44 H 4.151671 2.316261 6.157922 3.361807 2.072339 45 H 3.496626 3.845488 6.772845 2.721916 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389286 6.573072 3.945369 5.962498 48 H 4.611296 3.468071 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443612 0.000000 9 N 9.191987 11.285798 7.632635 0.000000 10 C 1.321785 1.358185 5.746824 9.971514 0.000000 11 C 2.203600 1.322266 5.675263 11.354409 2.087132 12 C 2.434560 3.603242 3.376420 10.049538 3.473545 13 C 3.298534 4.421953 2.970837 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172308 10.365027 6.792023 16 C 4.715933 6.436308 1.304995 8.894183 5.989419 17 C 6.035499 8.042899 2.306719 7.760582 7.351300 18 C 5.249692 7.376251 1.378657 6.862565 6.556950 19 C 8.258420 10.409532 6.486787 1.163181 9.122566 20 C 5.640063 7.879839 2.462896 5.393198 6.865537 21 C 6.551574 8.803859 3.732641 4.832384 7.731846 22 C 7.276983 9.528782 4.877846 3.510262 8.350380 23 C 7.204017 9.418906 5.089920 2.592233 8.186518 24 C 6.382749 8.558250 4.252102 3.510965 7.368857 25 C 5.549534 7.751148 2.871181 4.833634 6.668362 26 C 4.025740 4.383102 4.427475 11.346582 4.661252 27 C 4.400383 4.501913 5.182644 11.510867 4.789633 28 C 5.486602 5.080458 6.532143 12.823985 5.637981 29 C 6.179178 5.532201 7.208577 13.916881 6.309569 30 C 5.919123 5.431476 6.690827 13.791370 6.212097 31 C 4.911345 4.876137 5.366191 12.572853 5.437264 32 H 2.101011 2.151116 6.367354 9.677912 1.081925 33 H 3.232455 2.149209 6.169132 12.297771 3.147015 34 H 3.259035 5.052409 1.909167 8.164058 4.405580 35 H 5.086672 6.132217 3.322114 10.948006 6.144752 36 H 6.905431 8.931126 3.350740 7.717313 8.204700 37 H 6.918021 9.122062 4.073494 5.635883 8.121053 38 H 8.106615 10.337679 5.835989 3.492965 9.147541 39 H 6.643683 8.709167 4.891972 3.494596 7.511368 40 H 5.140484 7.238523 2.525342 5.647573 6.237517 41 H 4.191266 4.574254 4.924600 10.701387 4.596524 42 H 7.127214 6.259260 8.281616 14.917957 7.135527 43 H 6.715942 6.098102 7.452817 14.705649 6.979595 44 H 3.262333 3.955779 4.086568 10.979604 4.118018 45 H 2.523954 4.187081 2.766764 9.224329 3.751692 46 H 5.647107 6.983154 2.990329 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087270 6.954634 4.179377 11.327152 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969518 2.522640 1.504326 2.481264 17 C 7.214220 4.789518 4.817901 3.915590 4.672660 18 C 6.679913 4.387727 4.270431 3.670836 4.346816 19 C 10.391928 8.972296 8.928729 8.920190 9.263472 20 C 7.398478 5.368948 5.283189 4.933639 5.478400 21 C 8.385244 6.411794 6.528676 6.146394 6.769188 22 C 9.267070 7.491983 7.595339 7.344705 7.885270 23 C 9.273078 7.683511 7.629576 7.543539 7.934339 24 C 8.390475 6.839746 6.598443 6.599148 6.872935 25 C 7.412207 5.641174 5.343157 5.237149 5.562522 26 C 3.318750 2.518393 1.525001 2.538000 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414696 4.729557 3.809677 4.770186 4.655596 29 C 4.715141 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400056 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220392 6.637049 7.642809 33 H 1.081057 2.859019 3.599929 4.874422 5.924535 34 H 4.410038 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131563 5.747473 5.877198 4.951753 5.671777 37 H 8.624439 6.564693 6.820887 6.312934 7.046940 38 H 10.102335 8.352767 8.556911 8.275474 8.863716 39 H 8.643030 7.296961 6.939634 7.074879 7.214817 40 H 6.866474 5.154993 4.627421 4.613631 4.791176 41 H 4.043568 3.828277 2.726058 3.862697 3.817681 42 H 5.547869 6.138120 5.438361 6.176545 6.057201 43 H 5.015764 5.080938 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732539 4.178645 46 H 6.089400 4.226982 2.788241 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486885 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291532 6.763581 27 C 4.872210 7.236516 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731898 9.097777 31 C 4.534173 6.862469 6.616148 11.492463 7.770220 32 H 6.775219 7.952563 7.069772 8.922588 7.168510 33 H 5.731832 7.624304 7.225369 11.305264 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408586 40 H 3.784229 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131444 6.270167 9.754733 6.898843 42 H 7.643389 10.059171 9.630045 13.925763 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380710 5.140482 5.009550 9.886030 6.131315 45 H 2.556097 3.926745 3.539923 8.133368 4.485720 46 H 2.767021 4.796520 4.187921 8.574010 5.084247 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077973 9.032041 7.923385 6.713091 27 C 8.699042 9.606436 9.360526 8.138307 7.054111 28 C 10.082302 10.989705 10.719049 9.474680 8.415068 29 C 10.847265 11.854345 11.709782 10.519747 9.378711 30 C 10.332480 11.439680 11.458105 10.362621 9.132400 31 C 8.979026 10.110196 10.190366 9.147518 7.885497 32 H 7.943639 8.395270 8.128066 7.365102 6.854920 33 H 9.105235 10.071979 10.136108 9.237142 8.178838 34 H 5.104346 5.999793 5.847218 4.730697 3.536779 35 H 6.804392 8.074368 8.403291 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041555 8.664539 7.390555 6.407677 42 H 11.924361 12.920350 12.746738 11.536008 10.416949 43 H 11.065016 12.224413 12.325614 11.275709 10.012778 44 H 7.095797 8.254536 8.567900 7.791595 6.555209 45 H 5.426045 6.526878 6.826052 6.107598 4.917588 46 H 6.441027 7.428548 7.307739 6.150729 4.920192 47 H 6.779448 7.936118 8.091526 7.126714 5.814426 48 H 7.832110 8.935127 8.935180 7.822339 6.540123 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629886 5.619042 6.440046 7.202217 7.211411 33 H 3.172094 3.703066 4.116900 4.106676 3.623233 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059574 4.106498 36 H 7.302219 8.312807 9.601027 10.033282 9.220303 37 H 8.340929 9.144500 10.515091 11.166599 10.527331 38 H 10.056275 10.630391 12.016011 12.851371 12.390597 39 H 8.145712 8.175646 9.457367 10.594641 10.579492 40 H 5.894203 6.118588 7.456575 8.468931 8.314553 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994404 4.058953 45 H 3.462984 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653529 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192166 3.926550 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117322 4.163051 0.000000 34 H 4.435089 5.036654 4.986988 0.000000 35 H 2.835091 7.123749 4.777166 3.475619 0.000000 36 H 7.860573 8.756949 8.545821 5.217596 5.207686 37 H 9.150200 8.398919 9.278539 5.632672 6.818055 38 H 11.044902 9.150105 10.910376 7.023265 8.942721 39 H 9.441993 7.419348 9.515384 5.019764 8.084182 40 H 7.127350 6.491123 7.595172 2.753102 5.630435 41 H 3.369629 5.282283 4.264288 3.172367 4.523660 42 H 3.390745 7.983844 4.873777 6.933488 6.066398 43 H 2.136478 7.999716 4.121407 6.557029 4.578821 44 H 2.812320 5.156041 2.675532 3.644546 2.557505 45 H 4.109068 4.601950 3.786088 2.558157 3.022578 46 H 4.247108 7.425422 6.268201 2.647000 3.063004 47 H 4.426437 8.600799 6.839904 3.875614 2.512435 48 H 3.062674 7.887859 5.748538 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312341 0.000000 38 H 4.712332 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763967 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804974 10.087234 7.326275 5.427391 42 H 11.096039 12.249661 13.922750 11.569315 9.486836 43 H 9.734049 11.176883 13.144226 11.544616 9.236361 44 H 6.031445 7.107668 9.061864 8.306693 6.113742 45 H 4.832176 5.528381 7.345178 6.678919 4.606652 46 H 5.807448 6.876700 8.453537 6.377385 4.041535 47 H 5.372302 6.965115 8.864936 7.545347 5.158012 48 H 6.703054 8.112083 9.924217 8.087378 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994784 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824393 48 H 3.557189 5.128729 4.539437 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845297913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000017 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3641 726. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000052 0.000000636 0.000000229 2 9 0.000000365 0.000001030 0.000000662 3 9 -0.000000340 0.000000412 -0.000000079 4 8 -0.000000127 -0.000000078 0.000000070 5 7 0.000000615 -0.000000104 0.000000482 6 7 0.000000646 -0.000000521 0.000000126 7 7 0.000001033 -0.000000390 0.000000501 8 7 -0.000000161 0.000000050 -0.000000109 9 7 -0.000000366 -0.000002030 -0.000001037 10 6 0.000000850 -0.000000704 0.000000337 11 6 0.000000846 -0.000000219 0.000000430 12 6 0.000000429 0.000000192 0.000000407 13 6 0.000000010 0.000000263 0.000000129 14 6 -0.000000129 0.000000659 0.000000146 15 6 -0.000000580 0.000000778 -0.000000103 16 6 -0.000000165 0.000000448 0.000000093 17 6 -0.000000068 0.000000172 0.000000093 18 6 -0.000000158 -0.000000088 -0.000000176 19 6 -0.000000647 -0.000001507 -0.000001177 20 6 -0.000000206 -0.000000502 -0.000000364 21 6 -0.000000062 -0.000000710 -0.000000208 22 6 -0.000000019 -0.000001121 -0.000000544 23 6 -0.000000202 -0.000001337 -0.000000680 24 6 -0.000000421 -0.000001126 -0.000000549 25 6 -0.000000322 -0.000000725 -0.000000560 26 6 -0.000000052 0.000000561 0.000000151 27 6 -0.000000180 0.000000395 0.000000041 28 6 -0.000000188 0.000000574 0.000000105 29 6 -0.000000069 0.000000922 0.000000319 30 6 0.000000093 0.000001094 0.000000533 31 6 0.000000155 0.000000862 0.000000495 32 1 0.000000911 -0.000001031 0.000000203 33 1 0.000000841 0.000000221 0.000000629 34 1 -0.000000167 -0.000000064 -0.000000219 35 1 -0.000000001 0.000000874 0.000000333 36 1 -0.000000030 0.000000187 0.000000069 37 1 0.000000057 -0.000000531 -0.000000166 38 1 -0.000000059 -0.000001196 -0.000000546 39 1 -0.000000614 -0.000001234 -0.000000923 40 1 -0.000000475 -0.000000571 -0.000000563 41 1 -0.000000294 0.000000122 -0.000000160 42 1 -0.000000088 0.000001083 0.000000363 43 1 0.000000225 0.000001366 0.000000694 44 1 0.000000588 0.000000441 0.000000575 45 1 0.000000475 0.000000006 0.000000299 46 1 -0.000000708 0.000000520 -0.000000261 47 1 -0.000000696 0.000000979 -0.000000076 48 1 -0.000000597 0.000000943 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002030 RMS 0.000000585 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 0.000000045 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 8.78D-11 DEPred=-7.44D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.31355523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-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 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.212507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979011 6.698546 2 9 0 -1.994854 10.816560 2.790160 3 9 0 2.389844 9.347505 -0.042774 4 8 0 1.083859 8.428611 4.478997 5 7 0 1.111225 11.213433 5.091373 6 7 0 2.123734 10.940276 5.942259 7 7 0 2.684239 12.647483 4.567203 8 7 0 -0.489078 7.380171 6.492154 9 7 0 3.766022 4.200584 11.973164 10 6 0 3.039607 11.825010 5.587947 11 6 0 1.462996 12.228891 4.281311 12 6 0 -0.109882 10.438929 5.113589 13 6 0 -0.053388 9.196324 4.181820 14 6 0 -1.352374 8.343998 4.379157 15 6 0 -1.368983 7.118758 3.455547 16 6 0 -1.474970 7.895327 5.809773 17 6 0 -2.183590 7.277624 8.053905 18 6 0 -0.863878 7.030634 7.772016 19 6 0 2.981160 4.682671 11.262831 20 6 0 0.123825 6.434243 8.682001 21 6 0 -0.110444 6.363663 10.063706 22 6 0 0.820118 5.787947 10.913040 23 6 0 2.016452 5.274529 10.390344 24 6 0 2.266091 5.346453 9.012748 25 6 0 1.325738 5.921571 8.172213 26 6 0 0.070941 9.646302 2.730031 27 6 0 1.187487 9.285897 1.973621 28 6 0 1.301705 9.710962 0.658681 29 6 0 0.337320 10.494427 0.043739 30 6 0 -0.781233 10.861121 0.785596 31 6 0 -0.893299 10.436210 2.099747 32 1 0 3.996162 11.881735 6.090289 33 1 0 0.807185 12.628750 3.520582 34 1 0 0.900366 7.982369 5.329521 35 1 0 -2.211015 8.978556 4.143423 36 1 0 -2.733788 7.069897 8.960446 37 1 0 -1.020551 6.777199 10.485569 38 1 0 0.630978 5.740797 11.980026 39 1 0 3.191164 4.949491 8.608513 40 1 0 1.514332 5.970464 7.105671 41 1 0 1.960580 8.673581 2.420551 42 1 0 0.460199 10.807764 -0.986860 43 1 0 -1.568155 11.472146 0.357350 44 1 0 -0.941382 11.088195 4.835019 45 1 0 -0.252768 10.114990 6.145848 46 1 0 -0.488809 6.497085 3.635191 47 1 0 -2.263942 6.518207 3.637250 48 1 0 -1.370875 7.426658 2.407123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926377 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795454 0.000000 5 N 5.446430 3.885977 5.610350 2.851488 0.000000 6 N 5.936382 5.187851 6.199061 3.087221 1.350480 7 N 7.632562 5.329547 5.677008 4.513079 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383726 9 N 9.349360 12.699859 13.144103 9.012922 10.177772 10 C 7.217035 5.847254 6.185891 4.073112 2.083091 11 C 6.596624 4.021808 5.278177 3.824259 1.345771 12 C 4.088697 3.015634 5.833346 2.422623 1.446184 13 C 4.036798 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879175 2.439746 3.848406 15 C 3.715604 3.808962 5.597709 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345605 9.526643 4.978048 5.926465 18 C 2.543279 6.358556 8.776420 4.073327 5.346277 19 C 8.189046 11.583241 12.244470 7.978234 9.177930 20 C 3.982950 7.642467 9.473313 4.750202 6.058732 21 C 4.699424 8.734058 10.830314 6.072837 7.052434 22 C 6.073968 9.959529 11.626021 6.959855 7.963193 23 C 6.764816 10.225825 11.206182 6.764761 8.010562 24 C 6.297197 9.316562 9.900819 5.608232 7.150688 25 C 4.981853 7.997109 8.964115 4.470302 6.127103 26 C 5.267686 2.375001 3.626988 2.359588 3.018944 27 C 6.424919 3.624495 2.348469 2.650016 3.666278 28 C 7.595266 4.078340 1.344689 4.035678 4.684278 29 C 7.843591 3.617407 2.352822 4.949387 5.156986 30 C 6.931107 2.343744 3.610120 4.799675 4.716486 31 C 5.610749 1.354533 4.068748 3.687878 3.684023 32 H 8.004060 6.922263 6.827668 4.796023 3.125272 33 H 6.778802 3.415988 5.095968 4.316975 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246683 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256441 10.606465 6.041848 6.850017 37 H 4.423623 8.745572 11.361483 6.575303 7.302190 38 H 6.770360 10.821830 12.674766 7.980908 8.811011 39 H 7.122471 9.755537 9.738039 5.796370 7.478862 40 H 4.926283 7.377172 7.954319 3.623149 5.631040 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877063 4.504802 2.597535 5.993740 6.126445 43 H 7.373272 2.555470 4.509985 5.769251 5.445823 44 H 4.151690 2.316255 6.157917 3.361806 2.072341 45 H 3.496628 3.845479 6.772849 2.721918 2.044253 46 H 4.208788 4.651894 5.471652 2.629846 5.188884 47 H 3.463750 4.389284 6.573069 3.945371 5.962497 48 H 4.611291 3.468069 4.882076 3.364861 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450114 6.443598 0.000000 9 N 9.191973 11.285771 7.632635 0.000000 10 C 1.321785 1.358185 5.746808 9.971487 0.000000 11 C 2.203600 1.322266 5.675254 11.354393 2.087132 12 C 2.434559 3.603242 3.376423 10.049545 3.473545 13 C 3.298541 4.421948 2.970838 10.012510 4.295789 14 C 4.611646 5.903355 2.477701 10.051607 5.733072 15 C 5.743414 6.944867 3.172310 10.365028 6.792024 16 C 4.715923 6.436302 1.304995 8.894184 5.989409 17 C 6.035487 8.042900 2.306719 7.760583 7.351290 18 C 5.249679 7.376242 1.378657 6.862565 6.556935 19 C 8.258406 10.409506 6.486788 1.163181 9.122539 20 C 5.640050 7.879825 2.462897 5.393198 6.865517 21 C 6.551584 8.803873 3.732644 4.832383 7.731853 22 C 7.276989 9.528790 4.877849 3.510261 8.350382 23 C 7.204003 9.418883 5.089921 2.592233 8.186493 24 C 6.382712 8.558198 4.252100 3.510965 7.368805 25 C 5.549494 7.751097 2.871179 4.833633 6.668310 26 C 4.025759 4.383105 4.427476 11.346584 4.661269 27 C 4.400411 4.501911 5.182645 11.510870 4.789655 28 C 5.486633 5.080463 6.532144 12.823987 5.638010 29 C 6.179207 5.532216 7.208577 13.916883 6.309600 30 C 5.919145 5.431495 6.690828 13.791373 6.212123 31 C 4.911362 4.876151 5.366192 12.572855 5.437284 32 H 2.101011 2.151116 6.367335 9.677876 1.081925 33 H 3.232455 2.149209 6.169127 12.297758 3.147015 34 H 3.259032 5.052388 1.909166 8.164060 4.405568 35 H 5.086670 6.132221 3.322114 10.948006 6.144753 36 H 6.905418 8.931129 3.350740 7.717316 8.204690 37 H 6.918049 9.122102 4.073500 5.635882 8.121082 38 H 8.106635 10.337705 5.835992 3.492965 9.147558 39 H 6.643629 8.709089 4.891968 3.494597 7.511294 40 H 5.140421 7.238445 2.525337 5.647573 6.237440 41 H 4.191295 4.574243 4.924600 10.701390 4.596542 42 H 7.127244 6.259277 8.281617 14.917960 7.135560 43 H 6.715961 6.098126 7.452818 14.705652 6.979622 44 H 3.262330 3.955784 4.086578 10.979616 4.118018 45 H 2.523947 4.187082 2.766767 9.224342 3.751687 46 H 5.647114 6.983143 2.990331 9.638428 6.682048 47 H 6.642248 7.932045 3.470389 10.546056 7.752097 48 H 6.087281 6.954632 4.179379 11.327154 6.993961 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392018 1.554173 0.000000 14 C 4.798779 2.543996 1.566131 0.000000 15 C 5.900462 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214229 4.789528 4.817905 3.915590 4.672656 18 C 6.679913 4.387735 4.270434 3.670837 4.346814 19 C 10.391914 8.972303 8.928732 8.920191 9.263473 20 C 7.398473 5.368957 5.283193 4.933640 5.478399 21 C 8.385267 6.411821 6.528690 6.146398 6.769184 22 C 9.267086 7.492007 7.595352 7.344709 7.885266 23 C 9.273066 7.683520 7.629580 7.543541 7.934341 24 C 8.390435 6.839737 6.598436 6.599146 6.872940 25 C 7.412168 5.641162 5.343148 5.237147 5.562527 26 C 3.318743 2.518393 1.525001 2.537999 2.998038 27 C 3.750008 3.587764 2.534549 3.622799 3.664442 28 C 4.414684 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093824 30 C 4.373487 4.400055 3.851707 4.424454 4.634584 31 C 3.677643 3.114000 2.564722 3.127909 3.615239 32 H 3.132068 4.460406 5.220397 6.637048 7.642813 33 H 1.081057 2.859021 3.599913 4.874418 5.924521 34 H 4.410017 2.664942 1.923682 2.471600 3.067172 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131576 5.747484 5.877202 4.951752 5.671772 37 H 8.624486 6.564736 6.820910 6.312942 7.046934 38 H 10.102368 8.352801 8.556929 8.275479 8.863710 39 H 8.642968 7.296939 6.939619 7.074875 7.214825 40 H 6.866407 5.154963 4.627399 4.613626 4.791188 41 H 4.043544 3.828279 2.726059 3.862697 3.817680 42 H 5.547868 6.138120 5.438361 6.176545 6.057198 43 H 5.015776 5.080936 4.701112 5.099686 5.347007 44 H 2.718237 1.091119 2.189607 2.812000 4.224004 45 H 3.299837 1.091289 2.177408 2.732534 4.178643 46 H 6.089386 4.226983 2.788241 2.170327 1.092454 47 H 6.849584 4.710798 3.515027 2.171380 1.092991 48 H 5.882589 4.241325 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028623 2.502870 3.717748 1.403200 22 C 5.979282 4.406366 3.774407 2.452364 2.424883 23 C 6.327736 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944539 3.764650 2.452510 2.425280 25 C 4.161826 3.764075 2.486885 3.718496 1.402609 26 C 3.865303 6.247974 5.756493 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521234 7.366524 28 C 6.127006 8.529816 7.904014 11.855474 8.746311 29 C 6.579275 8.992528 8.553771 12.908695 9.547264 30 C 5.875335 8.224133 7.968031 12.731901 9.097780 31 C 4.534173 6.862472 6.616151 11.492465 7.770223 32 H 6.775206 7.952545 7.069751 8.922552 7.168483 33 H 5.731834 7.624324 7.225375 11.305254 8.091919 34 H 2.424962 4.174892 3.159769 7.100836 3.773439 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829055 2.741546 2.729862 4.583108 2.163347 38 H 6.866515 5.069325 4.648185 2.675323 3.408084 39 H 6.187382 5.883517 4.634031 2.675948 3.408586 40 H 3.784226 4.035150 2.687723 4.592600 2.152538 41 H 4.888303 7.131446 6.270168 9.754735 6.898845 42 H 7.643389 10.059172 9.630047 13.925765 10.617331 43 H 6.521598 8.786907 8.671811 13.628013 9.876390 44 H 3.380720 5.140502 5.009567 9.886043 6.131331 45 H 2.556096 3.926754 3.539933 8.133381 4.485732 46 H 2.767020 4.796515 4.187920 8.574012 5.084247 47 H 2.690501 4.482188 4.395344 9.435559 5.581935 48 H 3.436352 5.706914 5.403328 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428346 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036877 9.077985 9.032043 7.923378 6.713082 27 C 8.699055 9.606448 9.360528 8.138299 7.054101 28 C 10.082314 10.989716 10.719052 9.474672 8.415059 29 C 10.847278 11.854356 11.709785 10.519739 9.378703 30 C 10.332493 11.439692 11.458108 10.362614 9.132392 31 C 8.979039 10.110208 10.190369 9.147511 7.885489 32 H 7.943637 8.395263 8.128032 7.365041 6.854861 33 H 9.105264 10.072001 10.136100 9.237107 8.178803 34 H 5.104356 5.999802 5.847220 4.730689 3.536768 35 H 6.804397 8.074372 8.403293 7.546323 6.171299 36 H 2.932215 4.252796 5.275675 5.288836 4.291820 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410841 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148280 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248798 9.041566 8.664542 7.390546 6.407667 42 H 11.924373 12.920362 12.746741 11.536001 10.416941 43 H 11.065029 12.224425 12.325617 11.275703 10.012771 44 H 7.095832 8.254566 8.567913 7.791592 6.555204 45 H 5.426077 6.526906 6.826065 6.107594 4.917580 46 H 6.441022 7.428544 7.307741 6.150736 4.920200 47 H 6.779437 7.936109 8.091526 7.126723 5.814436 48 H 7.832107 8.935125 8.935182 7.822344 6.540128 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629907 5.619074 6.440087 7.202258 7.211444 33 H 3.172069 3.703024 4.116857 4.106647 3.623222 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106498 36 H 7.302222 8.312809 9.601028 10.033284 9.220305 37 H 8.340951 9.144521 10.515111 11.166620 10.527353 38 H 10.056292 10.630408 12.016028 12.851388 12.390614 39 H 8.145696 8.175630 9.457350 10.594625 10.579477 40 H 5.894182 6.118567 7.456555 8.468912 8.314535 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995993 4.936599 4.994397 4.058945 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324185 3.653527 4.732289 5.436889 5.220203 47 H 4.007456 4.726535 5.637322 5.957366 5.402894 48 H 2.666444 3.192164 3.926548 4.232578 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474628 0.000000 33 H 3.117315 4.163052 0.000000 34 H 4.435089 5.036644 4.986963 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860576 8.756930 8.545845 5.217596 5.207685 37 H 9.150222 8.398939 9.278594 5.632689 6.818064 38 H 11.044919 9.150114 10.910415 7.023278 8.942727 39 H 9.441978 7.419264 9.515325 5.019750 8.084178 40 H 7.127331 6.491041 7.595110 2.753075 5.630430 41 H 3.369629 5.282312 4.264241 3.172370 4.523660 42 H 3.390745 7.983889 4.873749 6.933489 6.066398 43 H 2.136478 7.999748 4.121409 6.557029 4.578821 44 H 2.812314 5.156040 2.675545 3.644547 2.557509 45 H 4.109063 4.601944 3.786095 2.558160 3.022569 46 H 4.247106 7.425425 6.268178 2.647004 3.063004 47 H 4.426435 8.600799 6.839896 3.875615 2.512435 48 H 3.062672 7.887871 5.748521 3.742694 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312327 0.000000 38 H 4.712327 2.456640 0.000000 39 H 6.302780 4.960080 4.306718 0.000000 40 H 4.763976 4.301182 4.959072 2.472385 0.000000 41 H 8.208479 8.804994 10.087251 7.326257 5.427368 42 H 11.096040 12.249682 13.922768 11.569300 9.486818 43 H 9.734052 11.176905 13.144244 11.544601 9.236344 44 H 6.031467 7.107719 9.061905 8.306676 6.113719 45 H 4.832185 5.528428 7.345216 6.678904 4.606625 46 H 5.807443 6.876692 8.453530 6.377396 4.041551 47 H 5.372293 6.965097 8.864922 7.545363 5.158034 48 H 6.703049 8.112079 9.924214 8.087385 5.702743 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481227 5.994776 4.537596 0.000000 45 H 4.566662 7.201651 6.089238 1.771889 0.000000 46 H 3.494567 6.391082 6.054789 4.766834 4.410028 47 H 4.896180 6.870491 5.981921 4.905977 4.824389 48 H 3.557189 5.128726 4.539434 4.414294 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845208182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3123 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3052 2484. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000063 0.000000613 0.000000287 2 9 0.000000243 0.000001077 0.000000612 3 9 -0.000000385 0.000000430 -0.000000061 4 8 -0.000000117 0.000000033 -0.000000280 5 7 0.000000594 -0.000000198 0.000000229 6 7 0.000000750 -0.000000539 0.000000387 7 7 0.000000873 -0.000000525 0.000000418 8 7 -0.000000193 0.000000017 -0.000000141 9 7 -0.000000477 -0.000001965 -0.000001144 10 6 0.000000846 -0.000000720 0.000000214 11 6 0.000000881 0.000000093 0.000000657 12 6 0.000000481 0.000000111 0.000000331 13 6 0.000000088 0.000000399 0.000000197 14 6 -0.000000183 0.000000563 0.000000153 15 6 -0.000000551 0.000000779 -0.000000021 16 6 -0.000000097 0.000000350 0.000000061 17 6 -0.000000049 0.000000231 -0.000000020 18 6 -0.000000156 -0.000000097 -0.000000046 19 6 -0.000000188 -0.000001784 -0.000000764 20 6 -0.000000194 -0.000000489 -0.000000308 21 6 -0.000000098 -0.000000642 -0.000000422 22 6 -0.000000189 -0.000001021 -0.000000523 23 6 -0.000000388 -0.000001243 -0.000000720 24 6 -0.000000480 -0.000001079 -0.000000896 25 6 -0.000000409 -0.000000726 -0.000000551 26 6 0.000000055 0.000000509 0.000000295 27 6 -0.000000133 0.000000359 0.000000024 28 6 -0.000000211 0.000000583 0.000000099 29 6 -0.000000045 0.000000935 0.000000362 30 6 0.000000143 0.000001074 0.000000492 31 6 0.000000114 0.000000931 0.000000397 32 1 0.000000914 -0.000001055 0.000000178 33 1 0.000000837 0.000000205 0.000000669 34 1 -0.000000142 -0.000000188 -0.000000065 35 1 -0.000000040 0.000000884 0.000000347 36 1 0.000000026 0.000000177 0.000000068 37 1 0.000000091 -0.000000496 -0.000000160 38 1 -0.000000021 -0.000001186 -0.000000478 39 1 -0.000000566 -0.000001295 -0.000000903 40 1 -0.000000494 -0.000000589 -0.000000564 41 1 -0.000000261 0.000000091 -0.000000121 42 1 -0.000000083 0.000001062 0.000000399 43 1 0.000000221 0.000001354 0.000000715 44 1 0.000000584 0.000000435 0.000000561 45 1 0.000000479 0.000000065 0.000000380 46 1 -0.000000703 0.000000528 -0.000000263 47 1 -0.000000707 0.000000970 -0.000000073 48 1 -0.000000596 0.000000977 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000586 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 0.000000044 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -5.37D-11 DEPred=-1.21D-11 R= 4.43D+00 Trust test= 4.43D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.27799132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726739D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.203919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979009 6.698544 2 9 0 -1.994852 10.816557 2.790160 3 9 0 2.389857 9.347516 -0.042766 4 8 0 1.083861 8.428605 4.478996 5 7 0 1.111219 11.213434 5.091373 6 7 0 2.123745 10.940271 5.942236 7 7 0 2.684210 12.647510 4.567203 8 7 0 -0.489079 7.380162 6.492151 9 7 0 3.766017 4.200579 11.973165 10 6 0 3.039604 11.825019 5.587923 11 6 0 1.462966 12.228913 4.281326 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474970 7.895319 5.809770 17 6 0 -2.183590 7.277625 8.053904 18 6 0 -0.863879 7.030631 7.772014 19 6 0 2.981156 4.682667 11.262832 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110430 6.363695 10.063709 22 6 0 0.820131 5.787978 10.913044 23 6 0 2.016449 5.274526 10.390344 24 6 0 2.266073 5.346417 9.012744 25 6 0 1.325721 5.921536 8.172208 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187494 9.285900 1.973626 28 6 0 1.301715 9.710969 0.658688 29 6 0 0.337330 10.494434 0.043745 30 6 0 -0.781226 10.861124 0.785600 31 6 0 -0.893295 10.436210 2.099749 32 1 0 3.996168 11.881744 6.090249 33 1 0 0.807137 12.628781 3.520616 34 1 0 0.900369 7.982360 5.329519 35 1 0 -2.211014 8.978549 4.143419 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020524 6.777259 10.485574 38 1 0 0.631003 5.740854 11.980033 39 1 0 3.191133 4.949428 8.608506 40 1 0 1.514302 5.970404 7.105662 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460211 10.807774 -0.986853 43 1 0 -1.568148 11.472149 0.357354 44 1 0 -0.941387 11.088182 4.835031 45 1 0 -0.252760 10.114978 6.145854 46 1 0 -0.488803 6.497080 3.635188 47 1 0 -2.263936 6.518200 3.637243 48 1 0 -1.370867 7.426655 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446426 3.885970 5.610343 2.851496 0.000000 6 N 5.936393 5.187844 6.199027 3.087215 1.350480 7 N 7.632557 5.329530 5.677007 4.513098 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383732 9 N 9.349359 12.699856 13.144100 9.012920 10.177778 10 C 7.217042 5.847241 6.185860 4.073117 2.083091 11 C 6.596613 4.021794 5.278195 3.824283 1.345771 12 C 4.088689 3.015638 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882564 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715609 3.808964 5.597711 2.963036 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358553 8.776419 4.073327 5.346278 19 C 8.189045 11.583239 12.244467 7.978233 9.177935 20 C 3.982950 7.642465 9.473311 4.750201 6.058733 21 C 4.699424 8.734045 10.830302 6.072825 7.052413 22 C 6.073968 9.959517 11.626011 6.959845 7.963176 23 C 6.764815 10.225822 11.206180 6.764760 8.010566 24 C 6.297195 9.316569 9.900826 5.608242 7.150715 25 C 4.981852 7.997117 8.964124 4.470314 6.127132 26 C 5.267684 2.375002 3.626988 2.359587 3.018939 27 C 6.424919 3.624495 2.348469 2.650014 3.666272 28 C 7.595266 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949385 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716476 31 C 5.610747 1.354533 4.068748 3.687877 3.684015 32 H 8.004073 6.922249 6.827622 4.796023 3.125272 33 H 6.778780 3.415972 5.096017 4.317007 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606464 6.041847 6.850012 37 H 4.423624 8.745549 11.361463 6.575284 7.302149 38 H 6.770361 10.821813 12.674749 7.980893 8.810981 39 H 7.122469 9.755551 9.738055 5.796388 7.478906 40 H 4.926279 7.377189 7.954339 3.623176 5.631093 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126434 43 H 7.373270 2.555470 4.509984 5.769250 5.445812 44 H 4.151672 2.316260 6.157922 3.361807 2.072339 45 H 3.496626 3.845488 6.772845 2.721916 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389286 6.573072 3.945369 5.962498 48 H 4.611296 3.468071 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443612 0.000000 9 N 9.191986 11.285797 7.632634 0.000000 10 C 1.321785 1.358185 5.746824 9.971513 0.000000 11 C 2.203600 1.322266 5.675263 11.354408 2.087132 12 C 2.434560 3.603242 3.376420 10.049537 3.473545 13 C 3.298534 4.421953 2.970837 10.012506 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172309 10.365027 6.792023 16 C 4.715933 6.436308 1.304995 8.894183 5.989419 17 C 6.035499 8.042899 2.306719 7.760582 7.351300 18 C 5.249692 7.376251 1.378657 6.862565 6.556950 19 C 8.258419 10.409531 6.486787 1.163181 9.122565 20 C 5.640063 7.879839 2.462896 5.393198 6.865536 21 C 6.551574 8.803859 3.732641 4.832384 7.731846 22 C 7.276982 9.528781 4.877846 3.510261 8.350380 23 C 7.204016 9.418905 5.089920 2.592233 8.186517 24 C 6.382748 8.558249 4.252102 3.510965 7.368856 25 C 5.549533 7.751147 2.871181 4.833634 6.668361 26 C 4.025740 4.383102 4.427475 11.346581 4.661252 27 C 4.400383 4.501912 5.182644 11.510867 4.789633 28 C 5.486602 5.080457 6.532143 12.823984 5.637981 29 C 6.179178 5.532201 7.208577 13.916881 6.309568 30 C 5.919123 5.431476 6.690827 13.791370 6.212097 31 C 4.911345 4.876137 5.366191 12.572852 5.437264 32 H 2.101011 2.151116 6.367354 9.677911 1.081925 33 H 3.232455 2.149208 6.169132 12.297770 3.147015 34 H 3.259035 5.052409 1.909167 8.164058 4.405580 35 H 5.086672 6.132217 3.322114 10.948005 6.144752 36 H 6.905431 8.931126 3.350740 7.717313 8.204701 37 H 6.918021 9.122062 4.073494 5.635883 8.121053 38 H 8.106615 10.337679 5.835989 3.492965 9.147540 39 H 6.643681 8.709165 4.891971 3.494596 7.511366 40 H 5.140482 7.238522 2.525342 5.647573 6.237516 41 H 4.191266 4.574254 4.924600 10.701387 4.596524 42 H 7.127214 6.259260 8.281616 14.917957 7.135527 43 H 6.715942 6.098102 7.452817 14.705649 6.979595 44 H 3.262333 3.955779 4.086568 10.979603 4.118018 45 H 2.523954 4.187081 2.766764 9.224328 3.751692 46 H 5.647107 6.983154 2.990330 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087270 6.954634 4.179377 11.327152 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969518 2.522641 1.504326 2.481264 17 C 7.214220 4.789518 4.817901 3.915590 4.672661 18 C 6.679913 4.387727 4.270431 3.670836 4.346816 19 C 10.391927 8.972295 8.928729 8.920189 9.263472 20 C 7.398478 5.368948 5.283189 4.933639 5.478400 21 C 8.385244 6.411794 6.528676 6.146394 6.769188 22 C 9.267069 7.491983 7.595339 7.344705 7.885270 23 C 9.273077 7.683511 7.629576 7.543539 7.934340 24 C 8.390474 6.839745 6.598442 6.599147 6.872935 25 C 7.412207 5.641173 5.343156 5.237149 5.562522 26 C 3.318750 2.518393 1.525001 2.538000 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414696 4.729557 3.809677 4.770186 4.655596 29 C 4.715141 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400056 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564723 3.127909 3.615241 32 H 3.132067 4.460407 5.220391 6.637049 7.642809 33 H 1.081057 2.859019 3.599929 4.874422 5.924535 34 H 4.410038 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131563 5.747473 5.877198 4.951753 5.671777 37 H 8.624439 6.564693 6.820887 6.312934 7.046940 38 H 10.102335 8.352767 8.556911 8.275474 8.863716 39 H 8.643029 7.296960 6.939633 7.074879 7.214817 40 H 6.866473 5.154993 4.627420 4.613630 4.791176 41 H 4.043568 3.828277 2.726058 3.862698 3.817681 42 H 5.547869 6.138120 5.438361 6.176545 6.057201 43 H 5.015764 5.080938 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732539 4.178645 46 H 6.089400 4.226982 2.788240 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486885 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291531 6.763581 27 C 4.872210 7.236516 6.551005 10.521232 7.366522 28 C 6.127007 8.529815 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731898 9.097777 31 C 4.534173 6.862469 6.616148 11.492463 7.770220 32 H 6.775219 7.952563 7.069772 8.922587 7.168509 33 H 5.731832 7.624305 7.225369 11.305264 8.091918 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408585 40 H 3.784228 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131445 6.270167 9.754732 6.898843 42 H 7.643389 10.059171 9.630045 13.925763 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380710 5.140482 5.009551 9.886030 6.131315 45 H 2.556097 3.926746 3.539923 8.133368 4.485720 46 H 2.767021 4.796520 4.187921 8.574010 5.084248 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077973 9.032040 7.923385 6.713091 27 C 8.699042 9.606436 9.360526 8.138307 7.054110 28 C 10.082302 10.989705 10.719049 9.474679 8.415068 29 C 10.847265 11.854345 11.709782 10.519746 9.378711 30 C 10.332480 11.439680 11.458105 10.362621 9.132400 31 C 8.979026 10.110196 10.190366 9.147518 7.885497 32 H 7.943639 8.395270 8.128065 7.365100 6.854919 33 H 9.105235 10.071979 10.136107 9.237142 8.178837 34 H 5.104346 5.999792 5.847218 4.730696 3.536778 35 H 6.804392 8.074368 8.403291 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041555 8.664539 7.390554 6.407676 42 H 11.924361 12.920350 12.746738 11.536008 10.416949 43 H 11.065016 12.224413 12.325614 11.275709 10.012778 44 H 7.095798 8.254536 8.567899 7.791595 6.555209 45 H 5.426045 6.526877 6.826052 6.107597 4.917588 46 H 6.441027 7.428548 7.307740 6.150729 4.920193 47 H 6.779448 7.936119 8.091526 7.126714 5.814426 48 H 7.832110 8.935127 8.935180 7.822339 6.540123 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629885 5.619042 6.440046 7.202217 7.211411 33 H 3.172094 3.703066 4.116900 4.106676 3.623233 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059574 4.106498 36 H 7.302219 8.312807 9.601027 10.033282 9.220303 37 H 8.340929 9.144500 10.515091 11.166599 10.527331 38 H 10.056275 10.630391 12.016011 12.851371 12.390597 39 H 8.145711 8.175646 9.457366 10.594640 10.579491 40 H 5.894202 6.118588 7.456574 8.468930 8.314552 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994404 4.058952 45 H 3.462985 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653529 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192166 3.926551 4.232581 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117322 4.163051 0.000000 34 H 4.435089 5.036654 4.986988 0.000000 35 H 2.835091 7.123748 4.777166 3.475619 0.000000 36 H 7.860574 8.756949 8.545821 5.217596 5.207686 37 H 9.150200 8.398919 9.278539 5.632672 6.818055 38 H 11.044902 9.150105 10.910376 7.023265 8.942721 39 H 9.441993 7.419346 9.515383 5.019764 8.084182 40 H 7.127349 6.491122 7.595171 2.753101 5.630435 41 H 3.369629 5.282283 4.264288 3.172367 4.523661 42 H 3.390745 7.983844 4.873777 6.933488 6.066398 43 H 2.136478 7.999716 4.121408 6.557029 4.578821 44 H 2.812320 5.156042 2.675532 3.644546 2.557505 45 H 4.109068 4.601950 3.786088 2.558157 3.022577 46 H 4.247108 7.425421 6.268201 2.647000 3.063004 47 H 4.426437 8.600798 6.839904 3.875614 2.512435 48 H 3.062674 7.887859 5.748538 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312341 0.000000 38 H 4.712332 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763967 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804974 10.087234 7.326274 5.427390 42 H 11.096039 12.249661 13.922750 11.569315 9.486836 43 H 9.734049 11.176883 13.144226 11.544615 9.236361 44 H 6.031446 7.107669 9.061864 8.306692 6.113741 45 H 4.832176 5.528381 7.345178 6.678918 4.606651 46 H 5.807448 6.876701 8.453537 6.377385 4.041535 47 H 5.372302 6.965115 8.864936 7.545348 5.158013 48 H 6.703054 8.112083 9.924217 8.087378 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994784 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494568 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824393 48 H 3.557189 5.128729 4.539436 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845405550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000024 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2422 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2613 2522. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000002 0.000000662 0.000000190 2 9 0.000000395 0.000001021 0.000000641 3 9 -0.000000312 0.000000404 -0.000000103 4 8 -0.000000161 -0.000000075 0.000000112 5 7 0.000000795 -0.000000116 0.000000622 6 7 0.000000470 -0.000000458 -0.000000071 7 7 0.000001176 -0.000000265 0.000000478 8 7 -0.000000263 0.000000081 -0.000000093 9 7 -0.000000434 -0.000001987 -0.000001100 10 6 0.000000853 -0.000000807 0.000000452 11 6 0.000000596 -0.000000393 0.000000413 12 6 0.000000483 0.000000294 0.000000431 13 6 -0.000000012 0.000000267 0.000000086 14 6 -0.000000151 0.000000672 0.000000144 15 6 -0.000000578 0.000000778 -0.000000112 16 6 -0.000000039 0.000000408 0.000000150 17 6 -0.000000054 0.000000157 0.000000141 18 6 -0.000000056 -0.000000079 -0.000000303 19 6 -0.000000336 -0.000001701 -0.000000891 20 6 -0.000000210 -0.000000513 -0.000000355 21 6 -0.000000072 -0.000000697 -0.000000259 22 6 -0.000000196 -0.000001046 -0.000000476 23 6 -0.000000317 -0.000001265 -0.000000803 24 6 -0.000000399 -0.000001105 -0.000000740 25 6 -0.000000386 -0.000000691 -0.000000568 26 6 -0.000000036 0.000000560 0.000000109 27 6 -0.000000260 0.000000417 0.000000110 28 6 -0.000000163 0.000000547 0.000000146 29 6 -0.000000075 0.000000935 0.000000280 30 6 0.000000045 0.000001108 0.000000572 31 6 0.000000201 0.000000809 0.000000565 32 1 0.000000952 -0.000001013 0.000000214 33 1 0.000000853 0.000000243 0.000000613 34 1 -0.000000149 -0.000000054 -0.000000253 35 1 0.000000004 0.000000858 0.000000337 36 1 -0.000000054 0.000000183 0.000000088 37 1 0.000000066 -0.000000543 -0.000000157 38 1 -0.000000041 -0.000001213 -0.000000509 39 1 -0.000000577 -0.000001253 -0.000000909 40 1 -0.000000467 -0.000000576 -0.000000534 41 1 -0.000000295 0.000000127 -0.000000176 42 1 -0.000000085 0.000001088 0.000000343 43 1 0.000000222 0.000001372 0.000000682 44 1 0.000000605 0.000000415 0.000000592 45 1 0.000000475 0.000000010 0.000000256 46 1 -0.000000717 0.000000520 -0.000000265 47 1 -0.000000694 0.000000977 -0.000000079 48 1 -0.000000598 0.000000934 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001987 RMS 0.000000588 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 0.000000053 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -1.82D-12 DEPred=-1.20D-11 R= 1.51D-01 Trust test= 1.51D-01 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-4.31936934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 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0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09349 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 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0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.610992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979009 6.698546 2 9 0 -1.994855 10.816561 2.790160 3 9 0 2.389842 9.347504 -0.042776 4 8 0 1.083858 8.428612 4.478996 5 7 0 1.111226 11.213431 5.091374 6 7 0 2.123732 10.940274 5.942264 7 7 0 2.684245 12.647477 4.567206 8 7 0 -0.489078 7.380172 6.492154 9 7 0 3.766024 4.200588 11.973165 10 6 0 3.039608 11.825005 5.587952 11 6 0 1.463002 12.228887 4.281311 12 6 0 -0.109882 10.438930 5.113588 13 6 0 -0.053389 9.196325 4.181820 14 6 0 -1.352375 8.343999 4.379157 15 6 0 -1.368985 7.118760 3.455547 16 6 0 -1.474970 7.895328 5.809773 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863878 7.030634 7.772015 19 6 0 2.981162 4.682675 11.262831 20 6 0 0.123825 6.434243 8.682001 21 6 0 -0.110446 6.363659 10.063705 22 6 0 0.820116 5.787943 10.913040 23 6 0 2.016453 5.274531 10.390344 24 6 0 2.266095 5.346461 9.012749 25 6 0 1.325741 5.921578 8.172213 26 6 0 0.070940 9.646302 2.730031 27 6 0 1.187486 9.285896 1.973620 28 6 0 1.301704 9.710962 0.658680 29 6 0 0.337318 10.494427 0.043738 30 6 0 -0.781235 10.861121 0.785596 31 6 0 -0.893300 10.436210 2.099746 32 1 0 3.996162 11.881729 6.090297 33 1 0 0.807195 12.628745 3.520578 34 1 0 0.900365 7.982369 5.329520 35 1 0 -2.211016 8.978557 4.143423 36 1 0 -2.733789 7.069895 8.960445 37 1 0 -1.020556 6.777190 10.485568 38 1 0 0.630974 5.740789 11.980025 39 1 0 3.191170 4.949504 8.608514 40 1 0 1.514337 5.970475 7.105672 41 1 0 1.960578 8.673581 2.420550 42 1 0 0.460197 10.807763 -0.986861 43 1 0 -1.568156 11.472147 0.357350 44 1 0 -0.941380 11.088198 4.835017 45 1 0 -0.252770 10.114991 6.145847 46 1 0 -0.488811 6.497086 3.635190 47 1 0 -2.263944 6.518208 3.637251 48 1 0 -1.370878 7.426660 2.407123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926378 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795454 0.000000 5 N 5.446431 3.885979 5.610351 2.851487 0.000000 6 N 5.936381 5.187853 6.199067 3.087221 1.350480 7 N 7.632563 5.329552 5.677008 4.513075 2.192174 8 N 2.556075 5.270758 7.407016 2.761550 4.383723 9 N 9.349360 12.699859 13.144103 9.012922 10.177768 10 C 7.217034 5.847258 6.185895 4.073110 2.083091 11 C 6.596627 4.021812 5.278175 3.824254 1.345771 12 C 4.088699 3.015634 5.833346 2.422623 1.446184 13 C 4.036799 2.886377 4.882565 1.403933 2.500467 14 C 2.848636 3.008531 5.879175 2.439746 3.848406 15 C 3.715603 3.808962 5.597709 2.963039 5.059023 16 C 1.737351 4.233433 7.162257 2.933081 4.267824 17 C 1.714705 6.345606 9.526643 4.978049 5.926466 18 C 2.543279 6.358556 8.776419 4.073327 5.346276 19 C 8.189046 11.583241 12.244470 7.978234 9.177926 20 C 3.982950 7.642467 9.473313 4.750202 6.058729 21 C 4.699423 8.734059 10.830315 6.072838 7.052435 22 C 6.073968 9.959530 11.626023 6.959857 7.963194 23 C 6.764816 10.225825 11.206182 6.764761 8.010559 24 C 6.297197 9.316561 9.900817 5.608230 7.150681 25 C 4.981854 7.997107 8.964113 4.470300 6.127095 26 C 5.267686 2.375001 3.626988 2.359588 3.018945 27 C 6.424919 3.624495 2.348469 2.650016 3.666279 28 C 7.595266 4.078340 1.344689 4.035677 4.684279 29 C 7.843592 3.617407 2.352822 4.949387 5.156989 30 C 6.931108 2.343744 3.610120 4.799675 4.716488 31 C 5.610750 1.354533 4.068748 3.687877 3.684025 32 H 8.004058 6.922266 6.827675 4.796022 3.125272 33 H 6.778806 3.415992 5.095961 4.316970 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246681 35 H 2.845503 2.292664 6.231235 3.357268 4.114677 36 H 2.448742 7.256442 10.606465 6.041848 6.850018 37 H 4.423623 8.745575 11.361485 6.575306 7.302195 38 H 6.770359 10.821832 12.674768 7.980910 8.811013 39 H 7.122471 9.755535 9.738036 5.796367 7.478852 40 H 4.926283 7.377169 7.954315 3.623144 5.631029 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877063 4.504802 2.597535 5.993740 6.126447 43 H 7.373273 2.555470 4.509985 5.769251 5.445825 44 H 4.151694 2.316255 6.157915 3.361806 2.072341 45 H 3.496629 3.845477 6.772849 2.721919 2.044253 46 H 4.208786 4.651894 5.471651 2.629846 5.188883 47 H 3.463748 4.389284 6.573069 3.945372 5.962497 48 H 4.611290 3.468068 4.882075 3.364862 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450110 6.443594 0.000000 9 N 9.191967 11.285761 7.632636 0.000000 10 C 1.321785 1.358185 5.746803 9.971477 0.000000 11 C 2.203600 1.322266 5.675251 11.354387 2.087132 12 C 2.434559 3.603242 3.376423 10.049545 3.473544 13 C 3.298542 4.421947 2.970838 10.012510 4.295789 14 C 4.611645 5.903354 2.477701 10.051608 5.733072 15 C 5.743414 6.944866 3.172311 10.365030 6.792024 16 C 4.715921 6.436301 1.304995 8.894184 5.989406 17 C 6.035484 8.042899 2.306719 7.760584 7.351287 18 C 5.249675 7.376239 1.378657 6.862566 6.556930 19 C 8.258400 10.409497 6.486788 1.163181 9.122530 20 C 5.640044 7.879820 2.462897 5.393198 6.865511 21 C 6.551582 8.803872 3.732644 4.832384 7.731850 22 C 7.276987 9.528787 4.877849 3.510261 8.350378 23 C 7.203997 9.418875 5.089921 2.592233 8.186484 24 C 6.382702 8.558185 4.252100 3.510965 7.368791 25 C 5.549484 7.751085 2.871179 4.833634 6.668298 26 C 4.025762 4.383106 4.427475 11.346584 4.661271 27 C 4.400415 4.501910 5.182644 11.510870 4.789658 28 C 5.486638 5.080464 6.532143 12.823987 5.638015 29 C 6.179212 5.532219 7.208577 13.916884 6.309605 30 C 5.919149 5.431500 6.690827 13.791373 6.212129 31 C 4.911365 4.876155 5.366192 12.572855 5.437288 32 H 2.101011 2.151116 6.367329 9.677863 1.081925 33 H 3.232455 2.149209 6.169125 12.297753 3.147015 34 H 3.259030 5.052383 1.909165 8.164060 4.405564 35 H 5.086669 6.132222 3.322114 10.948007 6.144753 36 H 6.905415 8.931129 3.350740 7.717316 8.204688 37 H 6.918050 9.122106 4.073501 5.635882 8.121084 38 H 8.106635 10.337705 5.835993 3.492965 9.147557 39 H 6.643616 8.709072 4.891968 3.494597 7.511277 40 H 5.140407 7.238429 2.525336 5.647573 6.237423 41 H 4.191298 4.574240 4.924600 10.701390 4.596544 42 H 7.127249 6.259281 8.281617 14.917960 7.135567 43 H 6.715965 6.098131 7.452817 14.705652 6.979628 44 H 3.262329 3.955785 4.086579 10.979616 4.118018 45 H 2.523945 4.187082 2.766767 9.224343 3.751687 46 H 5.647114 6.983141 2.990332 9.638431 6.682047 47 H 6.642247 7.932044 3.470390 10.546058 7.752096 48 H 6.087282 6.954632 4.179380 11.327156 6.993962 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392016 1.554173 0.000000 14 C 4.798779 2.543997 1.566131 0.000000 15 C 5.900461 3.918925 2.564087 1.534452 0.000000 16 C 5.454137 2.969521 2.522641 1.504327 2.481264 17 C 7.214230 4.789530 4.817906 3.915590 4.672655 18 C 6.679912 4.387736 4.270435 3.670837 4.346814 19 C 10.391908 8.972303 8.928732 8.920191 9.263475 20 C 7.398470 5.368958 5.283193 4.933640 5.478400 21 C 8.385268 6.411824 6.528692 6.146399 6.769183 22 C 9.267086 7.492010 7.595354 7.344710 7.885267 23 C 9.273061 7.683519 7.629580 7.543541 7.934342 24 C 8.390426 6.839734 6.598434 6.599146 6.872942 25 C 7.412159 5.641159 5.343146 5.237147 5.562529 26 C 3.318742 2.518393 1.525001 2.537999 2.998038 27 C 3.750005 3.587764 2.534549 3.622799 3.664441 28 C 4.414682 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093823 30 C 4.373489 4.400055 3.851707 4.424454 4.634583 31 C 3.677645 3.114000 2.564722 3.127909 3.615239 32 H 3.132068 4.460406 5.220397 6.637047 7.642813 33 H 1.081057 2.859021 3.599911 4.874418 5.924519 34 H 4.410013 2.664942 1.923682 2.471600 3.067172 35 H 4.907348 2.736545 2.168929 1.093389 2.154307 36 H 8.131577 5.747486 5.877202 4.951752 5.671771 37 H 8.624492 6.564741 6.820913 6.312943 7.046933 38 H 10.102370 8.352805 8.556932 8.275480 8.863710 39 H 8.642955 7.296934 6.939616 7.074875 7.214828 40 H 6.866394 5.154956 4.627395 4.613625 4.791191 41 H 4.043540 3.828279 2.726059 3.862697 3.817679 42 H 5.547869 6.138120 5.438361 6.176545 6.057198 43 H 5.015780 5.080936 4.701112 5.099686 5.347006 44 H 2.718238 1.091119 2.189607 2.812001 4.224005 45 H 3.299837 1.091289 2.177408 2.732533 4.178642 46 H 6.089384 4.226984 2.788241 2.170327 1.092454 47 H 6.849583 4.710798 3.515027 2.171380 1.092991 48 H 5.882588 4.241326 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740420 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028623 2.502870 3.717749 1.403200 22 C 5.979282 4.406365 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944539 3.764650 2.452510 2.425280 25 C 4.161826 3.764076 2.486885 3.718497 1.402609 26 C 3.865303 6.247974 5.756493 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521234 7.366524 28 C 6.127006 8.529816 7.904014 11.855474 8.746311 29 C 6.579275 8.992529 8.553771 12.908696 9.547264 30 C 5.875335 8.224134 7.968031 12.731901 9.097780 31 C 4.534173 6.862472 6.616151 11.492465 7.770223 32 H 6.775203 7.952540 7.069745 8.922540 7.168474 33 H 5.731835 7.624327 7.225375 11.305249 8.091918 34 H 2.424961 4.174892 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607607 2.940670 37 H 4.829056 2.741545 2.729862 4.583108 2.163347 38 H 6.866516 5.069325 4.648185 2.675324 3.408084 39 H 6.187381 5.883517 4.634031 2.675949 3.408586 40 H 3.784226 4.035151 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270168 9.754735 6.898845 42 H 7.643389 10.059172 9.630046 13.925765 10.617331 43 H 6.521598 8.786907 8.671811 13.628014 9.876390 44 H 3.380723 5.140506 5.009569 9.886044 6.131332 45 H 2.556095 3.926756 3.539934 8.133382 4.485733 46 H 2.767020 4.796514 4.187920 8.574014 5.084248 47 H 2.690500 4.482186 4.395343 9.435561 5.581935 48 H 3.436352 5.706913 5.403328 10.241742 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036879 9.077986 9.032043 7.923376 6.713080 27 C 8.699056 9.606449 9.360528 8.138297 7.054099 28 C 10.082316 10.989717 10.719052 9.474670 8.415057 29 C 10.847279 11.854358 11.709785 10.519738 9.378701 30 C 10.332494 11.439693 11.458108 10.362613 9.132391 31 C 8.979041 10.110209 10.190369 9.147509 7.885487 32 H 7.943633 8.395257 8.128020 7.365025 6.854847 33 H 9.105266 10.072002 10.136097 9.237098 8.178795 34 H 5.104358 5.999803 5.847220 4.730687 3.536766 35 H 6.804397 8.074372 8.403293 7.546322 6.171299 36 H 2.932214 4.252795 5.275675 5.288837 4.291821 37 H 1.085023 2.132935 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248799 9.041567 8.664541 7.390544 6.407665 42 H 11.924374 12.920363 12.746741 11.536000 10.416939 43 H 11.065030 12.224426 12.325617 11.275701 10.012769 44 H 7.095836 8.254570 8.567914 7.791590 6.555202 45 H 5.426081 6.526910 6.826066 6.107592 4.917578 46 H 6.441022 7.428544 7.307742 6.150738 4.920202 47 H 6.779436 7.936109 8.091527 7.126726 5.814439 48 H 7.832107 8.935126 8.935183 7.822346 6.540130 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629910 5.619078 6.440093 7.202265 7.211450 33 H 3.172066 3.703018 4.116851 4.106643 3.623222 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106498 36 H 7.302222 8.312809 9.601028 10.033284 9.220306 37 H 8.340954 9.144523 10.515114 11.166623 10.527356 38 H 10.056294 10.630411 12.016030 12.851390 12.390616 39 H 8.145693 8.175627 9.457347 10.594622 10.579474 40 H 5.894178 6.118563 7.456551 8.468909 8.314531 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744963 3.995992 4.936598 4.994396 4.058944 45 H 3.462984 4.491015 5.717397 6.142305 5.437672 46 H 3.324184 3.653526 4.732288 5.436888 5.220202 47 H 4.007456 4.726535 5.637322 5.957366 5.402893 48 H 2.666444 3.192164 3.926548 4.232578 3.843508 31 32 33 34 35 31 C 0.000000 32 H 6.474632 0.000000 33 H 3.117316 4.163052 0.000000 34 H 4.435089 5.036640 4.986959 0.000000 35 H 2.835092 7.123748 4.777176 3.475617 0.000000 36 H 7.860577 8.756925 8.545849 5.217596 5.207685 37 H 9.150225 8.398939 9.278602 5.632692 6.818065 38 H 11.044922 9.150111 10.910418 7.023280 8.942727 39 H 9.441975 7.419244 9.515313 5.019747 8.084177 40 H 7.127328 6.491022 7.595098 2.753070 5.630429 41 H 3.369629 5.282316 4.264233 3.172370 4.523661 42 H 3.390745 7.983898 4.873746 6.933489 6.066399 43 H 2.136478 7.999755 4.121411 6.557028 4.578822 44 H 2.812313 5.156040 2.675547 3.644548 2.557510 45 H 4.109062 4.601943 3.786096 2.558160 3.022567 46 H 4.247105 7.425424 6.268175 2.647005 3.063004 47 H 4.426435 8.600798 6.839895 3.875616 2.512435 48 H 3.062671 7.887873 5.748520 3.742695 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312324 0.000000 38 H 4.712325 2.456640 0.000000 39 H 6.302781 4.960080 4.306718 0.000000 40 H 4.763978 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804997 10.087253 7.326254 5.427364 42 H 11.096040 12.249685 13.922770 11.569297 9.486815 43 H 9.734052 11.176908 13.144246 11.544599 9.236342 44 H 6.031471 7.107727 9.061910 8.306673 6.113714 45 H 4.832187 5.528434 7.345221 6.678900 4.606619 46 H 5.807442 6.876691 8.453530 6.377399 4.041555 47 H 5.372292 6.965094 8.864920 7.545367 5.158039 48 H 6.703048 8.112078 9.924214 8.087387 5.702745 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481226 5.994775 4.537595 0.000000 45 H 4.566663 7.201651 6.089237 1.771889 0.000000 46 H 3.494566 6.391081 6.054788 4.766835 4.410029 47 H 4.896180 6.870490 5.981921 4.905978 4.824388 48 H 3.557189 5.128725 4.539433 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845825607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000026 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2470 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2818 2697. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000060 0.000000607 0.000000296 2 9 0.000000219 0.000001086 0.000000624 3 9 -0.000000404 0.000000435 -0.000000047 4 8 -0.000000112 0.000000028 -0.000000301 5 7 0.000000602 -0.000000173 0.000000176 6 7 0.000000781 -0.000000577 0.000000458 7 7 0.000000789 -0.000000558 0.000000392 8 7 -0.000000176 -0.000000005 -0.000000112 9 7 -0.000000458 -0.000001977 -0.000001128 10 6 0.000000852 -0.000000697 0.000000189 11 6 0.000000943 0.000000164 0.000000665 12 6 0.000000456 0.000000076 0.000000325 13 6 0.000000103 0.000000380 0.000000215 14 6 -0.000000176 0.000000558 0.000000147 15 6 -0.000000546 0.000000783 -0.000000014 16 6 -0.000000117 0.000000372 0.000000014 17 6 -0.000000036 0.000000230 -0.000000021 18 6 -0.000000183 -0.000000099 0.000000001 19 6 -0.000000286 -0.000001723 -0.000000853 20 6 -0.000000192 -0.000000492 -0.000000298 21 6 -0.000000071 -0.000000648 -0.000000440 22 6 -0.000000122 -0.000001051 -0.000000545 23 6 -0.000000392 -0.000001241 -0.000000716 24 6 -0.000000485 -0.000001088 -0.000000826 25 6 -0.000000416 -0.000000733 -0.000000515 26 6 0.000000051 0.000000508 0.000000330 27 6 -0.000000091 0.000000349 -0.000000015 28 6 -0.000000225 0.000000598 0.000000077 29 6 -0.000000041 0.000000930 0.000000382 30 6 0.000000169 0.000001068 0.000000466 31 6 0.000000090 0.000000957 0.000000359 32 1 0.000000905 -0.000001058 0.000000172 33 1 0.000000855 0.000000189 0.000000694 34 1 -0.000000150 -0.000000188 -0.000000056 35 1 -0.000000048 0.000000894 0.000000344 36 1 0.000000040 0.000000178 0.000000051 37 1 0.000000090 -0.000000490 -0.000000157 38 1 -0.000000014 -0.000001184 -0.000000492 39 1 -0.000000577 -0.000001295 -0.000000896 40 1 -0.000000492 -0.000000591 -0.000000581 41 1 -0.000000254 0.000000087 -0.000000116 42 1 -0.000000084 0.000001058 0.000000415 43 1 0.000000225 0.000001349 0.000000722 44 1 0.000000574 0.000000444 0.000000549 45 1 0.000000470 0.000000060 0.000000408 46 1 -0.000000698 0.000000527 -0.000000261 47 1 -0.000000711 0.000000973 -0.000000070 48 1 -0.000000595 0.000000983 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 RMS 0.000000587 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 0.000000050 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -1.46D-11 DEPred=-1.61D-11 R= 9.03D-01 Trust test= 9.03D-01 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-4.33428929D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 -0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 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3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000027 0.000004 NO Predicted change in Energy=-1.710036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979008 6.698544 2 9 0 -1.994852 10.816557 2.790161 3 9 0 2.389857 9.347516 -0.042766 4 8 0 1.083861 8.428604 4.478996 5 7 0 1.111219 11.213434 5.091373 6 7 0 2.123746 10.940270 5.942235 7 7 0 2.684209 12.647510 4.567203 8 7 0 -0.489079 7.380162 6.492151 9 7 0 3.766017 4.200580 11.973166 10 6 0 3.039605 11.825019 5.587923 11 6 0 1.462965 12.228914 4.281327 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474970 7.895319 5.809770 17 6 0 -2.183590 7.277624 8.053904 18 6 0 -0.863879 7.030631 7.772014 19 6 0 2.981156 4.682668 11.262832 20 6 0 0.123823 6.434240 8.682000 21 6 0 -0.110430 6.363696 10.063709 22 6 0 0.820131 5.787979 10.913045 23 6 0 2.016449 5.274526 10.390345 24 6 0 2.266072 5.346416 9.012744 25 6 0 1.325721 5.921535 8.172208 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187494 9.285900 1.973626 28 6 0 1.301715 9.710970 0.658688 29 6 0 0.337330 10.494435 0.043746 30 6 0 -0.781226 10.861125 0.785601 31 6 0 -0.893294 10.436210 2.099750 32 1 0 3.996169 11.881743 6.090247 33 1 0 0.807136 12.628782 3.520618 34 1 0 0.900369 7.982359 5.329519 35 1 0 -2.211013 8.978549 4.143419 36 1 0 -2.733787 7.069900 8.960446 37 1 0 -1.020523 6.777261 10.485574 38 1 0 0.631004 5.740856 11.980034 39 1 0 3.191132 4.949427 8.608506 40 1 0 1.514301 5.970402 7.105662 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460211 10.807774 -0.986852 43 1 0 -1.568147 11.472149 0.357354 44 1 0 -0.941387 11.088181 4.835031 45 1 0 -0.252760 10.114977 6.145854 46 1 0 -0.488803 6.497080 3.635188 47 1 0 -2.263935 6.518200 3.637243 48 1 0 -1.370867 7.426655 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446426 3.885970 5.610343 2.851497 0.000000 6 N 5.936394 5.187844 6.199025 3.087215 1.350480 7 N 7.632557 5.329529 5.677008 4.513099 2.192174 8 N 2.556075 5.270758 7.407016 2.761551 4.383732 9 N 9.349359 12.699856 13.144101 9.012921 10.177777 10 C 7.217042 5.847240 6.185858 4.073117 2.083091 11 C 6.596613 4.021793 5.278196 3.824283 1.345771 12 C 4.088690 3.015638 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882564 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715609 3.808964 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358553 8.776419 4.073327 5.346278 19 C 8.189045 11.583239 12.244468 7.978233 9.177935 20 C 3.982950 7.642465 9.473311 4.750201 6.058733 21 C 4.699424 8.734044 10.830302 6.072825 7.052412 22 C 6.073968 9.959517 11.626011 6.959845 7.963175 23 C 6.764815 10.225822 11.206180 6.764760 8.010566 24 C 6.297195 9.316569 9.900827 5.608242 7.150716 25 C 4.981851 7.997117 8.964124 4.470314 6.127132 26 C 5.267684 2.375002 3.626988 2.359587 3.018938 27 C 6.424919 3.624495 2.348469 2.650014 3.666272 28 C 7.595266 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949385 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716476 31 C 5.610747 1.354533 4.068748 3.687877 3.684015 32 H 8.004074 6.922248 6.827620 4.796023 3.125272 33 H 6.778779 3.415972 5.096020 4.317008 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606465 6.041847 6.850013 37 H 4.423624 8.745548 11.361463 6.575283 7.302147 38 H 6.770361 10.821812 12.674749 7.980892 8.810979 39 H 7.122469 9.755552 9.738056 5.796389 7.478907 40 H 4.926279 7.377190 7.954340 3.623177 5.631094 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597534 5.993737 6.126434 43 H 7.373270 2.555470 4.509984 5.769250 5.445812 44 H 4.151672 2.316261 6.157922 3.361807 2.072339 45 H 3.496627 3.845488 6.772845 2.721916 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389286 6.573072 3.945369 5.962498 48 H 4.611296 3.468071 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443612 0.000000 9 N 9.191986 11.285798 7.632634 0.000000 10 C 1.321785 1.358185 5.746824 9.971513 0.000000 11 C 2.203600 1.322266 5.675263 11.354408 2.087132 12 C 2.434560 3.603242 3.376420 10.049537 3.473545 13 C 3.298534 4.421953 2.970837 10.012506 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743408 6.944873 3.172309 10.365027 6.792022 16 C 4.715934 6.436308 1.304995 8.894183 5.989419 17 C 6.035500 8.042899 2.306719 7.760582 7.351301 18 C 5.249692 7.376251 1.378657 6.862565 6.556950 19 C 8.258419 10.409532 6.486787 1.163181 9.122565 20 C 5.640063 7.879839 2.462896 5.393198 6.865537 21 C 6.551574 8.803858 3.732640 4.832384 7.731845 22 C 7.276982 9.528781 4.877846 3.510262 8.350379 23 C 7.204016 9.418906 5.089920 2.592233 8.186517 24 C 6.382749 8.558250 4.252102 3.510965 7.368857 25 C 5.549534 7.751148 2.871181 4.833634 6.668362 26 C 4.025739 4.383102 4.427475 11.346581 4.661251 27 C 4.400382 4.501912 5.182644 11.510867 4.789632 28 C 5.486600 5.080457 6.532143 12.823985 5.637980 29 C 6.179177 5.532201 7.208577 13.916881 6.309567 30 C 5.919122 5.431476 6.690827 13.791370 6.212096 31 C 4.911345 4.876137 5.366191 12.572852 5.437264 32 H 2.101011 2.151116 6.367355 9.677911 1.081925 33 H 3.232455 2.149208 6.169132 12.297770 3.147015 34 H 3.259035 5.052410 1.909167 8.164058 4.405580 35 H 5.086672 6.132217 3.322114 10.948005 6.144752 36 H 6.905432 8.931126 3.350740 7.717313 8.204701 37 H 6.918020 9.122060 4.073493 5.635883 8.121052 38 H 8.106614 10.337678 5.835989 3.492965 9.147539 39 H 6.643682 8.709167 4.891972 3.494596 7.511368 40 H 5.140484 7.238524 2.525342 5.647573 6.237517 41 H 4.191265 4.574254 4.924600 10.701387 4.596523 42 H 7.127213 6.259259 8.281616 14.917957 7.135525 43 H 6.715941 6.098101 7.452817 14.705649 6.979595 44 H 3.262333 3.955779 4.086568 10.979603 4.118018 45 H 2.523955 4.187081 2.766764 9.224328 3.751692 46 H 5.647106 6.983154 2.990330 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087270 6.954634 4.179378 11.327153 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524002 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969518 2.522641 1.504326 2.481264 17 C 7.214220 4.789518 4.817902 3.915590 4.672661 18 C 6.679913 4.387726 4.270431 3.670836 4.346816 19 C 10.391927 8.972295 8.928729 8.920190 9.263473 20 C 7.398478 5.368948 5.283189 4.933639 5.478400 21 C 8.385243 6.411792 6.528675 6.146393 6.769188 22 C 9.267068 7.491982 7.595339 7.344705 7.885270 23 C 9.273077 7.683511 7.629576 7.543539 7.934340 24 C 8.390475 6.839745 6.598442 6.599148 6.872935 25 C 7.412208 5.641173 5.343157 5.237149 5.562522 26 C 3.318751 2.518393 1.525001 2.538000 2.998040 27 C 3.750026 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729557 3.809677 4.770186 4.655597 29 C 4.715142 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400057 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220391 6.637049 7.642809 33 H 1.081057 2.859019 3.599930 4.874423 5.924536 34 H 4.410039 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131563 5.747473 5.877198 4.951753 5.671777 37 H 8.624437 6.564691 6.820886 6.312934 7.046941 38 H 10.102333 8.352766 8.556910 8.275474 8.863716 39 H 8.643030 7.296960 6.939634 7.074879 7.214818 40 H 6.866475 5.154994 4.627421 4.613631 4.791176 41 H 4.043569 3.828276 2.726058 3.862698 3.817681 42 H 5.547870 6.138120 5.438361 6.176545 6.057201 43 H 5.015764 5.080938 4.701113 5.099687 5.347009 44 H 2.718228 1.091119 2.189606 2.811995 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089401 4.226982 2.788240 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486884 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291531 6.763581 27 C 4.872210 7.236516 6.551006 10.521232 7.366522 28 C 6.127007 8.529815 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731898 9.097777 31 C 4.534173 6.862469 6.616148 11.492463 7.770220 32 H 6.775220 7.952564 7.069773 8.922588 7.168510 33 H 5.731832 7.624304 7.225369 11.305264 8.091918 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940668 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408586 40 H 3.784229 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131445 6.270167 9.754733 6.898843 42 H 7.643389 10.059171 9.630045 13.925763 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876387 44 H 3.380710 5.140482 5.009550 9.886029 6.131314 45 H 2.556097 3.926746 3.539923 8.133367 4.485719 46 H 2.767021 4.796520 4.187922 8.574011 5.084248 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036863 9.077972 9.032040 7.923385 6.713091 27 C 8.699042 9.606436 9.360526 8.138307 7.054111 28 C 10.082302 10.989705 10.719049 9.474680 8.415068 29 C 10.847265 11.854345 11.709782 10.519747 9.378711 30 C 10.332479 11.439680 11.458105 10.362621 9.132400 31 C 8.979025 10.110195 10.190366 9.147518 7.885497 32 H 7.943639 8.395269 8.128065 7.365101 6.854921 33 H 9.105233 10.071978 10.136107 9.237142 8.178838 34 H 5.104345 5.999792 5.847218 4.730697 3.536779 35 H 6.804391 8.074367 8.403291 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041555 8.664539 7.390555 6.407677 42 H 11.924360 12.920350 12.746738 11.536008 10.416949 43 H 11.065015 12.224413 12.325614 11.275709 10.012778 44 H 7.095796 8.254534 8.567899 7.791595 6.555209 45 H 5.426044 6.526876 6.826051 6.107597 4.917588 46 H 6.441028 7.428549 7.307740 6.150729 4.920193 47 H 6.779449 7.936119 8.091526 7.126714 5.814426 48 H 7.832110 8.935127 8.935181 7.822339 6.540124 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629884 5.619041 6.440044 7.202215 7.211410 33 H 3.172095 3.703068 4.116902 4.106677 3.623234 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059574 4.106498 36 H 7.302219 8.312807 9.601027 10.033282 9.220303 37 H 8.340928 9.144499 10.515090 11.166599 10.527330 38 H 10.056274 10.630391 12.016011 12.851371 12.390596 39 H 8.145712 8.175647 9.457367 10.594641 10.579492 40 H 5.894203 6.118589 7.456575 8.468931 8.314553 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994404 4.058952 45 H 3.462985 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653529 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192166 3.926551 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474603 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036653 4.986989 0.000000 35 H 2.835091 7.123748 4.777166 3.475619 0.000000 36 H 7.860574 8.756951 8.545820 5.217596 5.207686 37 H 9.150199 8.398918 9.278537 5.632672 6.818055 38 H 11.044901 9.150104 10.910374 7.023264 8.942721 39 H 9.441993 7.419348 9.515385 5.019764 8.084182 40 H 7.127350 6.491124 7.595173 2.753102 5.630436 41 H 3.369629 5.282281 4.264290 3.172367 4.523661 42 H 3.390745 7.983843 4.873778 6.933488 6.066398 43 H 2.136478 7.999715 4.121408 6.557029 4.578821 44 H 2.812320 5.156042 2.675531 3.644546 2.557505 45 H 4.109068 4.601950 3.786088 2.558157 3.022578 46 H 4.247108 7.425421 6.268202 2.647000 3.063004 47 H 4.426437 8.600798 6.839905 3.875614 2.512435 48 H 3.062674 7.887859 5.748539 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312342 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763966 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804973 10.087234 7.326275 5.427392 42 H 11.096039 12.249660 13.922750 11.569316 9.486837 43 H 9.734049 11.176882 13.144225 11.544616 9.236362 44 H 6.031446 7.107667 9.061863 8.306692 6.113742 45 H 4.832176 5.528379 7.345177 6.678919 4.606652 46 H 5.807448 6.876701 8.453537 6.377385 4.041535 47 H 5.372302 6.965115 8.864937 7.545348 5.158012 48 H 6.703054 8.112083 9.924218 8.087378 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994784 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824393 48 H 3.557190 5.128729 4.539436 4.414293 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845364992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000028 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2797 368. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000060 0.000000638 0.000000234 2 9 0.000000381 0.000001022 0.000000660 3 9 -0.000000332 0.000000408 -0.000000080 4 8 -0.000000109 -0.000000086 0.000000100 5 7 0.000000568 -0.000000159 0.000000577 6 7 0.000000641 -0.000000549 0.000000081 7 7 0.000001133 -0.000000463 0.000000684 8 7 -0.000000121 0.000000046 -0.000000105 9 7 -0.000000396 -0.000002008 -0.000001065 10 6 0.000000887 -0.000000559 0.000000222 11 6 0.000000835 -0.000000211 0.000000330 12 6 0.000000394 0.000000247 0.000000409 13 6 -0.000000024 0.000000225 0.000000126 14 6 -0.000000129 0.000000671 0.000000128 15 6 -0.000000588 0.000000771 -0.000000111 16 6 -0.000000184 0.000000460 0.000000108 17 6 -0.000000071 0.000000169 0.000000106 18 6 -0.000000172 -0.000000079 -0.000000209 19 6 -0.000000460 -0.000001627 -0.000001003 20 6 -0.000000195 -0.000000514 -0.000000350 21 6 -0.000000084 -0.000000694 -0.000000233 22 6 -0.000000169 -0.000001055 -0.000000484 23 6 -0.000000247 -0.000001306 -0.000000750 24 6 -0.000000379 -0.000001125 -0.000000683 25 6 -0.000000371 -0.000000694 -0.000000585 26 6 -0.000000058 0.000000571 0.000000128 27 6 -0.000000186 0.000000398 0.000000049 28 6 -0.000000184 0.000000577 0.000000107 29 6 -0.000000078 0.000000917 0.000000326 30 6 0.000000095 0.000001093 0.000000536 31 6 0.000000151 0.000000859 0.000000515 32 1 0.000000888 -0.000001050 0.000000207 33 1 0.000000804 0.000000234 0.000000606 34 1 -0.000000167 -0.000000055 -0.000000240 35 1 -0.000000001 0.000000869 0.000000337 36 1 -0.000000035 0.000000195 0.000000057 37 1 0.000000077 -0.000000538 -0.000000162 38 1 -0.000000043 -0.000001199 -0.000000518 39 1 -0.000000593 -0.000001256 -0.000000920 40 1 -0.000000470 -0.000000585 -0.000000548 41 1 -0.000000295 0.000000121 -0.000000160 42 1 -0.000000088 0.000001087 0.000000356 43 1 0.000000224 0.000001368 0.000000692 44 1 0.000000600 0.000000431 0.000000584 45 1 0.000000483 -0.000000009 0.000000294 46 1 -0.000000707 0.000000517 -0.000000260 47 1 -0.000000690 0.000000985 -0.000000076 48 1 -0.000000597 0.000000942 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 RMS 0.000000586 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 0.000000042 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= 3.32D-11 DEPred=-1.71D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.53975270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -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 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.395138D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979009 6.698545 2 9 0 -1.994854 10.816559 2.790160 3 9 0 2.389846 9.347509 -0.042774 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111223 11.213432 5.091374 6 7 0 2.123735 10.940273 5.942257 7 7 0 2.684235 12.647487 4.567207 8 7 0 -0.489078 7.380169 6.492153 9 7 0 3.766022 4.200585 11.973165 10 6 0 3.039606 11.825009 5.587945 11 6 0 1.462991 12.228894 4.281316 12 6 0 -0.109882 10.438927 5.113590 13 6 0 -0.053388 9.196323 4.181820 14 6 0 -1.352374 8.343996 4.379156 15 6 0 -1.368981 7.118757 3.455546 16 6 0 -1.474970 7.895325 5.809772 17 6 0 -2.183590 7.277623 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981160 4.682672 11.262832 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110440 6.363672 10.063706 22 6 0 0.820122 5.787956 10.913042 23 6 0 2.016452 5.274529 10.390344 24 6 0 2.266087 5.346445 9.012747 25 6 0 1.325734 5.921563 8.172211 26 6 0 0.070942 9.646302 2.730031 27 6 0 1.187488 9.285898 1.973621 28 6 0 1.301707 9.710965 0.658682 29 6 0 0.337321 10.494430 0.043740 30 6 0 -0.781233 10.861122 0.785597 31 6 0 -0.893299 10.436210 2.099747 32 1 0 3.996162 11.881734 6.090286 33 1 0 0.807178 12.628756 3.520590 34 1 0 0.900366 7.982367 5.329520 35 1 0 -2.211015 8.978554 4.143421 36 1 0 -2.733788 7.069897 8.960446 37 1 0 -1.020544 6.777216 10.485570 38 1 0 0.630985 5.740813 11.980028 39 1 0 3.191157 4.949476 8.608511 40 1 0 1.514324 5.970449 7.105668 41 1 0 1.960581 8.673583 2.420551 42 1 0 0.460200 10.807768 -0.986859 43 1 0 -1.568155 11.472148 0.357351 44 1 0 -0.941383 11.088193 4.835020 45 1 0 -0.252768 10.114987 6.145848 46 1 0 -0.488808 6.497083 3.635189 47 1 0 -2.263941 6.518205 3.637248 48 1 0 -1.370873 7.426657 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926375 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246522 4.795454 0.000000 5 N 5.446428 3.885976 5.610349 2.851489 0.000000 6 N 5.936382 5.187850 6.199056 3.087219 1.350480 7 N 7.632560 5.329546 5.677010 4.513081 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383726 9 N 9.349360 12.699858 13.144104 9.012922 10.177771 10 C 7.217035 5.847253 6.185887 4.073112 2.083091 11 C 6.596622 4.021807 5.278181 3.824262 1.345771 12 C 4.088695 3.015635 5.833346 2.422624 1.446184 13 C 4.036798 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715605 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345604 9.526643 4.978048 5.926463 18 C 2.543279 6.358555 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978234 9.177929 20 C 3.982950 7.642466 9.473313 4.750202 6.058730 21 C 4.699424 8.734054 10.830312 6.072834 7.052426 22 C 6.073968 9.959525 11.626020 6.959853 7.963186 23 C 6.764816 10.225824 11.206183 6.764761 8.010561 24 C 6.297196 9.316564 9.900822 5.608235 7.150693 25 C 4.981853 7.997111 8.964119 4.470305 6.127108 26 C 5.267685 2.375001 3.626988 2.359588 3.018944 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595266 4.078340 1.344689 4.035677 4.684277 29 C 7.843591 3.617407 2.352822 4.949387 5.156986 30 C 6.931107 2.343744 3.610120 4.799675 4.716485 31 C 5.610748 1.354533 4.068748 3.687878 3.684022 32 H 8.004060 6.922261 6.827662 4.796022 3.125272 33 H 6.778798 3.415987 5.095977 4.316981 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246684 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256440 10.606465 6.041848 6.850015 37 H 4.423623 8.745565 11.361478 6.575298 7.302177 38 H 6.770360 10.821825 12.674762 7.980904 8.811001 39 H 7.122470 9.755541 9.738045 5.796375 7.478871 40 H 4.926282 7.377177 7.954326 3.623156 5.631052 41 H 6.561192 4.513804 2.589675 2.250744 3.782266 42 H 8.877062 4.504802 2.597535 5.993740 6.126444 43 H 7.373271 2.555470 4.509985 5.769251 5.445822 44 H 4.151687 2.316255 6.157917 3.361806 2.072340 45 H 3.496627 3.845479 6.772849 2.721918 2.044253 46 H 4.208789 4.651895 5.471653 2.629845 5.188884 47 H 3.463752 4.389284 6.573070 3.945371 5.962497 48 H 4.611292 3.468070 4.882076 3.364861 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450114 6.443599 0.000000 9 N 9.191972 11.285771 7.632635 0.000000 10 C 1.321785 1.358185 5.746809 9.971487 0.000000 11 C 2.203600 1.322266 5.675255 11.354393 2.087132 12 C 2.434559 3.603242 3.376422 10.049543 3.473545 13 C 3.298540 4.421949 2.970838 10.012510 4.295788 14 C 4.611645 5.903355 2.477701 10.051607 5.733072 15 C 5.743412 6.944869 3.172310 10.365029 6.792024 16 C 4.715923 6.436302 1.304995 8.894184 5.989409 17 C 6.035487 8.042898 2.306719 7.760583 7.351289 18 C 5.249679 7.376242 1.378657 6.862566 6.556934 19 C 8.258406 10.409507 6.486788 1.163181 9.122540 20 C 5.640049 7.879825 2.462897 5.393198 6.865517 21 C 6.551577 8.803865 3.732643 4.832384 7.731845 22 C 7.276983 9.528782 4.877848 3.510261 8.350375 23 C 7.204002 9.418883 5.089921 2.592233 8.186493 24 C 6.382718 8.558206 4.252101 3.510965 7.368812 25 C 5.549501 7.751106 2.871180 4.833634 6.668318 26 C 4.025756 4.383106 4.427476 11.346584 4.661267 27 C 4.400407 4.501912 5.182645 11.510870 4.789652 28 C 5.486628 5.080464 6.532144 12.823988 5.638007 29 C 6.179203 5.532216 7.208577 13.916884 6.309596 30 C 5.919142 5.431495 6.690828 13.791373 6.212120 31 C 4.911360 4.876151 5.366192 12.572855 5.437282 32 H 2.101011 2.151116 6.367336 9.677876 1.081925 33 H 3.232455 2.149209 6.169127 12.297758 3.147015 34 H 3.259031 5.052391 1.909166 8.164060 4.405568 35 H 5.086670 6.132221 3.322114 10.948007 6.144753 36 H 6.905418 8.931126 3.350740 7.717315 8.204689 37 H 6.918036 9.122088 4.073498 5.635882 8.121069 38 H 8.106625 10.337693 5.835992 3.492965 9.147547 39 H 6.643640 8.709103 4.891969 3.494597 7.511307 40 H 5.140434 7.238461 2.525338 5.647573 6.237455 41 H 4.191290 4.574245 4.924601 10.701391 4.596539 42 H 7.127240 6.259276 8.281617 14.917961 7.135557 43 H 6.715959 6.098124 7.452817 14.705652 6.979619 44 H 3.262330 3.955783 4.086577 10.979613 4.118018 45 H 2.523948 4.187082 2.766766 9.224339 3.751688 46 H 5.647112 6.983145 2.990331 9.638429 6.682047 47 H 6.642247 7.932046 3.470389 10.546058 7.752097 48 H 6.087279 6.954634 4.179379 11.327155 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214226 4.789526 4.817904 3.915590 4.672657 18 C 6.679912 4.387733 4.270434 3.670837 4.346815 19 C 10.391914 8.972301 8.928732 8.920191 9.263474 20 C 7.398472 5.368955 5.283192 4.933640 5.478400 21 C 8.385258 6.411814 6.528687 6.146397 6.769185 22 C 9.267079 7.492001 7.595349 7.344709 7.885268 23 C 9.273065 7.683517 7.629579 7.543541 7.934341 24 C 8.390442 6.839739 6.598438 6.599147 6.872940 25 C 7.412175 5.641165 5.343150 5.237148 5.562527 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750011 3.587764 2.534549 3.622800 3.664442 28 C 4.414687 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373488 4.400055 3.851707 4.424454 4.634584 31 C 3.677644 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220396 6.637047 7.642812 33 H 1.081057 2.859021 3.599916 4.874420 5.924524 34 H 4.410020 2.664942 1.923682 2.471600 3.067171 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131572 5.747482 5.877201 4.951752 5.671773 37 H 8.624472 6.564724 6.820904 6.312940 7.046936 38 H 10.102356 8.352792 8.556925 8.275478 8.863712 39 H 8.642980 7.296945 6.939623 7.074877 7.214824 40 H 6.866422 5.154971 4.627405 4.613627 4.791186 41 H 4.043548 3.828279 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057199 43 H 5.015776 5.080936 4.701112 5.099686 5.347007 44 H 2.718235 1.091119 2.189607 2.812000 4.224004 45 H 3.299836 1.091289 2.177408 2.732534 4.178643 46 H 6.089389 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241325 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979282 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756493 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366525 28 C 6.127007 8.529816 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224133 7.968031 12.731901 9.097779 31 C 4.534173 6.862471 6.616150 11.492465 7.770222 32 H 6.775207 7.952545 7.069751 8.922553 7.168483 33 H 5.731834 7.624320 7.225373 11.305253 8.091918 34 H 2.424962 4.174892 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888303 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059172 9.630046 13.925766 10.617331 43 H 6.521597 8.786906 8.671810 13.628013 9.876390 44 H 3.380719 5.140499 5.009564 9.886041 6.131328 45 H 2.556095 3.926752 3.539930 8.133379 4.485729 46 H 2.767021 4.796516 4.187920 8.574013 5.084248 47 H 2.690501 4.482190 4.395345 9.435560 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036874 9.077982 9.032043 7.923380 6.713085 27 C 8.699052 9.606446 9.360529 8.138302 7.054104 28 C 10.082312 10.989714 10.719052 9.474675 8.415062 29 C 10.847275 11.854354 11.709785 10.519742 9.378706 30 C 10.332489 11.439689 11.458108 10.362617 9.132395 31 C 8.979035 10.110204 10.190368 9.147513 7.885491 32 H 7.943630 8.395257 8.128032 7.365049 6.854870 33 H 9.105255 10.071993 10.136100 9.237113 8.178810 34 H 5.104353 5.999799 5.847220 4.730691 3.536771 35 H 6.804396 8.074371 8.403293 7.546323 6.171300 36 H 2.932216 4.252796 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248796 9.041564 8.664542 7.390550 6.407670 42 H 11.924370 12.920359 12.746741 11.536004 10.416944 43 H 11.065025 12.224422 12.325617 11.275705 10.012773 44 H 7.095824 8.254559 8.567911 7.791594 6.555206 45 H 5.426069 6.526899 6.826063 6.107596 4.917583 46 H 6.441024 7.428546 7.307741 6.150735 4.920199 47 H 6.779440 7.936112 8.091527 7.126722 5.814434 48 H 7.832108 8.935126 8.935182 7.822343 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629904 5.619069 6.440081 7.202253 7.211440 33 H 3.172074 3.703032 4.116865 4.106653 3.623226 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106498 36 H 7.302221 8.312809 9.601028 10.033283 9.220304 37 H 8.340946 9.144516 10.515106 11.166615 10.527347 38 H 10.056288 10.630405 12.016025 12.851384 12.390610 39 H 8.145701 8.175635 9.457356 10.594630 10.579481 40 H 5.894188 6.118573 7.456561 8.468918 8.314540 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995993 4.936599 4.994397 4.058945 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324186 3.653528 4.732291 5.436890 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474625 0.000000 33 H 3.117318 4.163051 0.000000 34 H 4.435089 5.036644 4.986967 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860576 8.756930 8.545840 5.217595 5.207685 37 H 9.150216 8.398927 9.278580 5.632685 6.818062 38 H 11.044915 9.150103 10.910403 7.023275 8.942725 39 H 9.441983 7.419278 9.515337 5.019754 8.084179 40 H 7.127336 6.491056 7.595123 2.753082 5.630432 41 H 3.369629 5.282308 4.264249 3.172370 4.523660 42 H 3.390745 7.983884 4.873755 6.933489 6.066398 43 H 2.136478 7.999745 4.121411 6.557029 4.578821 44 H 2.812314 5.156040 2.675543 3.644547 2.557509 45 H 4.109063 4.601945 3.786094 2.558159 3.022569 46 H 4.247107 7.425423 6.268183 2.647003 3.063004 47 H 4.426435 8.600798 6.839898 3.875615 2.512435 48 H 3.062673 7.887869 5.748526 3.742694 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312331 0.000000 38 H 4.712328 2.456640 0.000000 39 H 6.302778 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804990 10.087247 7.326263 5.427375 42 H 11.096040 12.249676 13.922764 11.569305 9.486824 43 H 9.734051 11.176899 13.144239 11.544606 9.236349 44 H 6.031463 7.107707 9.061895 8.306681 6.113726 45 H 4.832182 5.528415 7.345207 6.678909 4.606633 46 H 5.807444 6.876695 8.453532 6.377394 4.041548 47 H 5.372295 6.965102 8.864926 7.545360 5.158029 48 H 6.703050 8.112080 9.924215 8.087384 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481227 5.994777 4.537596 0.000000 45 H 4.566662 7.201651 6.089239 1.771889 0.000000 46 H 3.494567 6.391083 6.054789 4.766833 4.410028 47 H 4.896181 6.870491 5.981921 4.905976 4.824389 48 H 3.557189 5.128727 4.539435 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845297588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000019 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3554. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1643 164. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 437. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3296 3013. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000051 0.000000622 0.000000254 2 9 0.000000246 0.000001078 0.000000610 3 9 -0.000000387 0.000000428 -0.000000060 4 8 -0.000000130 0.000000042 -0.000000266 5 7 0.000000717 -0.000000059 0.000000198 6 7 0.000000711 -0.000000591 0.000000393 7 7 0.000000753 -0.000000477 0.000000309 8 7 -0.000000198 0.000000010 -0.000000104 9 7 -0.000000438 -0.000001989 -0.000001109 10 6 0.000000846 -0.000000788 0.000000302 11 6 0.000000839 0.000000052 0.000000618 12 6 0.000000474 0.000000117 0.000000344 13 6 0.000000071 0.000000376 0.000000182 14 6 -0.000000180 0.000000572 0.000000147 15 6 -0.000000554 0.000000782 -0.000000025 16 6 -0.000000141 0.000000371 0.000000054 17 6 -0.000000016 0.000000227 -0.000000016 18 6 -0.000000123 -0.000000103 -0.000000057 19 6 -0.000000352 -0.000001683 -0.000000909 20 6 -0.000000197 -0.000000484 -0.000000344 21 6 -0.000000058 -0.000000664 -0.000000385 22 6 -0.000000101 -0.000001061 -0.000000545 23 6 -0.000000363 -0.000001255 -0.000000721 24 6 -0.000000489 -0.000001089 -0.000000778 25 6 -0.000000393 -0.000000739 -0.000000515 26 6 0.000000062 0.000000504 0.000000306 27 6 -0.000000151 0.000000364 0.000000044 28 6 -0.000000198 0.000000582 0.000000087 29 6 -0.000000043 0.000000932 0.000000357 30 6 0.000000126 0.000001082 0.000000500 31 6 0.000000127 0.000000920 0.000000401 32 1 0.000000962 -0.000001047 0.000000204 33 1 0.000000888 0.000000181 0.000000719 34 1 -0.000000134 -0.000000183 -0.000000076 35 1 -0.000000038 0.000000874 0.000000353 36 1 0.000000005 0.000000175 0.000000080 37 1 0.000000072 -0.000000498 -0.000000154 38 1 -0.000000027 -0.000001186 -0.000000505 39 1 -0.000000587 -0.000001280 -0.000000904 40 1 -0.000000488 -0.000000587 -0.000000571 41 1 -0.000000262 0.000000091 -0.000000123 42 1 -0.000000085 0.000001064 0.000000397 43 1 0.000000223 0.000001355 0.000000712 44 1 0.000000586 0.000000431 0.000000571 45 1 0.000000480 0.000000061 0.000000366 46 1 -0.000000704 0.000000527 -0.000000264 47 1 -0.000000707 0.000000970 -0.000000073 48 1 -0.000000596 0.000000974 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001989 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000039 Search for a local minimum. Step number 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= -5.00D-11 DEPred=-8.40D-12 R= 5.96D+00 Trust test= 5.96D+00 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.26081507D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 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2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 -0.00000 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0.00000 0.00000 3.13985 D85 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D94 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 -0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D101 -3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.680463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979009 6.698544 2 9 0 -1.994852 10.816557 2.790160 3 9 0 2.389857 9.347516 -0.042766 4 8 0 1.083861 8.428605 4.478996 5 7 0 1.111219 11.213435 5.091373 6 7 0 2.123745 10.940271 5.942236 7 7 0 2.684210 12.647510 4.567203 8 7 0 -0.489079 7.380162 6.492151 9 7 0 3.766017 4.200578 11.973165 10 6 0 3.039604 11.825020 5.587923 11 6 0 1.462965 12.228913 4.281325 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474970 7.895319 5.809770 17 6 0 -2.183590 7.277625 8.053904 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981156 4.682667 11.262832 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110430 6.363695 10.063709 22 6 0 0.820131 5.787978 10.913045 23 6 0 2.016449 5.274525 10.390344 24 6 0 2.266072 5.346416 9.012744 25 6 0 1.325721 5.921535 8.172208 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187494 9.285900 1.973626 28 6 0 1.301715 9.710969 0.658688 29 6 0 0.337330 10.494434 0.043745 30 6 0 -0.781226 10.861124 0.785600 31 6 0 -0.893295 10.436210 2.099749 32 1 0 3.996168 11.881745 6.090249 33 1 0 0.807137 12.628781 3.520616 34 1 0 0.900369 7.982360 5.329519 35 1 0 -2.211013 8.978549 4.143419 36 1 0 -2.733786 7.069901 8.960447 37 1 0 -1.020523 6.777260 10.485574 38 1 0 0.631003 5.740855 11.980033 39 1 0 3.191132 4.949427 8.608506 40 1 0 1.514302 5.970403 7.105662 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460211 10.807774 -0.986853 43 1 0 -1.568148 11.472149 0.357354 44 1 0 -0.941387 11.088182 4.835031 45 1 0 -0.252760 10.114978 6.145854 46 1 0 -0.488802 6.497080 3.635188 47 1 0 -2.263935 6.518200 3.637243 48 1 0 -1.370866 7.426654 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446426 3.885970 5.610343 2.851496 0.000000 6 N 5.936393 5.187844 6.199027 3.087215 1.350480 7 N 7.632557 5.329530 5.677008 4.513098 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383732 9 N 9.349359 12.699857 13.144101 9.012921 10.177778 10 C 7.217041 5.847241 6.185860 4.073117 2.083091 11 C 6.596612 4.021793 5.278195 3.824283 1.345771 12 C 4.088689 3.015638 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882564 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715609 3.808965 5.597711 2.963035 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345601 9.526643 4.978048 5.926462 18 C 2.543279 6.358553 8.776419 4.073327 5.346278 19 C 8.189045 11.583239 12.244468 7.978234 9.177936 20 C 3.982950 7.642465 9.473311 4.750201 6.058734 21 C 4.699424 8.734044 10.830302 6.072825 7.052413 22 C 6.073968 9.959517 11.626011 6.959845 7.963176 23 C 6.764815 10.225822 11.206180 6.764760 8.010567 24 C 6.297195 9.316569 9.900827 5.608242 7.150716 25 C 4.981852 7.997117 8.964124 4.470314 6.127133 26 C 5.267684 2.375002 3.626988 2.359587 3.018939 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949385 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716476 31 C 5.610747 1.354533 4.068748 3.687877 3.684015 32 H 8.004073 6.922249 6.827622 4.796023 3.125272 33 H 6.778779 3.415972 5.096018 4.317007 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606464 6.041847 6.850012 37 H 4.423624 8.745549 11.361463 6.575284 7.302149 38 H 6.770361 10.821813 12.674749 7.980893 8.810981 39 H 7.122469 9.755552 9.738055 5.796389 7.478907 40 H 4.926279 7.377190 7.954339 3.623177 5.631094 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126434 43 H 7.373270 2.555470 4.509985 5.769250 5.445812 44 H 4.151671 2.316261 6.157922 3.361807 2.072339 45 H 3.496626 3.845488 6.772845 2.721916 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389286 6.573072 3.945369 5.962498 48 H 4.611296 3.468071 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443612 0.000000 9 N 9.191987 11.285799 7.632635 0.000000 10 C 1.321785 1.358185 5.746824 9.971514 0.000000 11 C 2.203600 1.322266 5.675263 11.354409 2.087132 12 C 2.434560 3.603242 3.376420 10.049538 3.473545 13 C 3.298534 4.421953 2.970837 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172308 10.365027 6.792023 16 C 4.715933 6.436308 1.304995 8.894183 5.989419 17 C 6.035499 8.042899 2.306719 7.760582 7.351300 18 C 5.249692 7.376251 1.378657 6.862565 6.556950 19 C 8.258421 10.409532 6.486787 1.163181 9.122566 20 C 5.640063 7.879839 2.462896 5.393198 6.865537 21 C 6.551574 8.803859 3.732641 4.832384 7.731846 22 C 7.276983 9.528782 4.877846 3.510262 8.350380 23 C 7.204017 9.418906 5.089920 2.592233 8.186518 24 C 6.382749 8.558250 4.252102 3.510965 7.368857 25 C 5.549534 7.751148 2.871181 4.833634 6.668362 26 C 4.025739 4.383102 4.427475 11.346582 4.661252 27 C 4.400383 4.501913 5.182644 11.510867 4.789633 28 C 5.486601 5.080458 6.532143 12.823985 5.637981 29 C 6.179178 5.532201 7.208577 13.916881 6.309568 30 C 5.919123 5.431476 6.690827 13.791370 6.212096 31 C 4.911345 4.876137 5.366191 12.572853 5.437264 32 H 2.101011 2.151116 6.367355 9.677913 1.081925 33 H 3.232455 2.149209 6.169132 12.297771 3.147015 34 H 3.259035 5.052410 1.909167 8.164058 4.405580 35 H 5.086672 6.132217 3.322114 10.948006 6.144752 36 H 6.905431 8.931126 3.350740 7.717313 8.204701 37 H 6.918020 9.122061 4.073494 5.635883 8.121053 38 H 8.106615 10.337679 5.835989 3.492965 9.147541 39 H 6.643683 8.709167 4.891972 3.494596 7.511369 40 H 5.140484 7.238524 2.525342 5.647573 6.237517 41 H 4.191266 4.574254 4.924600 10.701387 4.596524 42 H 7.127213 6.259260 8.281616 14.917957 7.135526 43 H 6.715942 6.098101 7.452817 14.705649 6.979595 44 H 3.262333 3.955779 4.086568 10.979604 4.118018 45 H 2.523954 4.187081 2.766764 9.224329 3.751692 46 H 5.647107 6.983154 2.990329 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087270 6.954634 4.179377 11.327152 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969518 2.522640 1.504326 2.481264 17 C 7.214220 4.789518 4.817901 3.915590 4.672661 18 C 6.679914 4.387727 4.270431 3.670836 4.346816 19 C 10.391928 8.972296 8.928729 8.920190 9.263472 20 C 7.398478 5.368948 5.283189 4.933639 5.478400 21 C 8.385244 6.411793 6.528676 6.146394 6.769188 22 C 9.267070 7.491983 7.595339 7.344705 7.885270 23 C 9.273078 7.683511 7.629576 7.543539 7.934339 24 C 8.390475 6.839746 6.598443 6.599148 6.872935 25 C 7.412208 5.641174 5.343157 5.237149 5.562522 26 C 3.318750 2.518393 1.525001 2.538000 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414696 4.729557 3.809677 4.770186 4.655597 29 C 4.715141 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400056 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220392 6.637049 7.642809 33 H 1.081057 2.859019 3.599929 4.874422 5.924535 34 H 4.410038 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131563 5.747473 5.877198 4.951753 5.671777 37 H 8.624438 6.564693 6.820886 6.312934 7.046940 38 H 10.102335 8.352767 8.556911 8.275474 8.863716 39 H 8.643030 7.296961 6.939634 7.074879 7.214817 40 H 6.866474 5.154994 4.627421 4.613631 4.791176 41 H 4.043568 3.828277 2.726058 3.862697 3.817681 42 H 5.547869 6.138120 5.438361 6.176545 6.057201 43 H 5.015764 5.080938 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732539 4.178645 46 H 6.089400 4.226982 2.788241 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486885 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291532 6.763581 27 C 4.872210 7.236515 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731898 9.097777 31 C 4.534173 6.862469 6.616148 11.492463 7.770220 32 H 6.775219 7.952563 7.069773 8.922589 7.168510 33 H 5.731832 7.624304 7.225369 11.305265 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408586 40 H 3.784229 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131444 6.270167 9.754733 6.898843 42 H 7.643389 10.059171 9.630045 13.925763 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380709 5.140482 5.009550 9.886030 6.131315 45 H 2.556097 3.926745 3.539923 8.133368 4.485720 46 H 2.767021 4.796520 4.187921 8.574010 5.084247 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077973 9.032041 7.923385 6.713091 27 C 8.699042 9.606436 9.360526 8.138307 7.054111 28 C 10.082302 10.989705 10.719049 9.474680 8.415068 29 C 10.847265 11.854345 11.709782 10.519747 9.378711 30 C 10.332480 11.439680 11.458105 10.362621 9.132400 31 C 8.979026 10.110196 10.190366 9.147518 7.885497 32 H 7.943639 8.395270 8.128066 7.365102 6.854921 33 H 9.105235 10.071979 10.136108 9.237143 8.178838 34 H 5.104346 5.999793 5.847218 4.730697 3.536779 35 H 6.804392 8.074368 8.403291 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041555 8.664539 7.390555 6.407677 42 H 11.924361 12.920350 12.746738 11.536008 10.416949 43 H 11.065015 12.224413 12.325614 11.275709 10.012778 44 H 7.095797 8.254536 8.567900 7.791595 6.555209 45 H 5.426045 6.526877 6.826052 6.107598 4.917588 46 H 6.441027 7.428548 7.307739 6.150729 4.920192 47 H 6.779448 7.936118 8.091526 7.126714 5.814426 48 H 7.832110 8.935127 8.935180 7.822339 6.540123 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629885 5.619042 6.440046 7.202217 7.211411 33 H 3.172094 3.703067 4.116900 4.106676 3.623233 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059574 4.106498 36 H 7.302219 8.312807 9.601027 10.033282 9.220303 37 H 8.340929 9.144500 10.515091 11.166599 10.527331 38 H 10.056275 10.630391 12.016011 12.851371 12.390597 39 H 8.145712 8.175646 9.457367 10.594641 10.579492 40 H 5.894203 6.118588 7.456575 8.468931 8.314553 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936605 4.994404 4.058953 45 H 3.462984 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653530 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192166 3.926550 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117322 4.163051 0.000000 34 H 4.435089 5.036654 4.986988 0.000000 35 H 2.835091 7.123749 4.777166 3.475619 0.000000 36 H 7.860573 8.756949 8.545821 5.217596 5.207686 37 H 9.150200 8.398919 9.278539 5.632672 6.818055 38 H 11.044902 9.150105 10.910376 7.023265 8.942721 39 H 9.441993 7.419348 9.515384 5.019764 8.084182 40 H 7.127350 6.491124 7.595172 2.753102 5.630436 41 H 3.369629 5.282283 4.264288 3.172367 4.523660 42 H 3.390745 7.983844 4.873777 6.933488 6.066398 43 H 2.136478 7.999716 4.121407 6.557029 4.578821 44 H 2.812320 5.156041 2.675532 3.644546 2.557505 45 H 4.109068 4.601950 3.786088 2.558157 3.022578 46 H 4.247108 7.425422 6.268201 2.647000 3.063004 47 H 4.426437 8.600799 6.839904 3.875614 2.512435 48 H 3.062674 7.887859 5.748538 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312341 0.000000 38 H 4.712332 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763967 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804974 10.087234 7.326275 5.427391 42 H 11.096039 12.249661 13.922750 11.569316 9.486836 43 H 9.734049 11.176883 13.144226 11.544616 9.236361 44 H 6.031445 7.107668 9.061864 8.306693 6.113742 45 H 4.832176 5.528381 7.345178 6.678919 4.606652 46 H 5.807448 6.876700 8.453537 6.377385 4.041535 47 H 5.372302 6.965115 8.864936 7.545347 5.158012 48 H 6.703054 8.112083 9.924217 8.087378 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994784 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824393 48 H 3.557189 5.128729 4.539437 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845293725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000017 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1330. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2459 1406. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000053 0.000000636 0.000000229 2 9 0.000000365 0.000001030 0.000000662 3 9 -0.000000340 0.000000412 -0.000000079 4 8 -0.000000127 -0.000000079 0.000000072 5 7 0.000000614 -0.000000104 0.000000484 6 7 0.000000646 -0.000000520 0.000000124 7 7 0.000001035 -0.000000389 0.000000502 8 7 -0.000000160 0.000000050 -0.000000110 9 7 -0.000000365 -0.000002031 -0.000001037 10 6 0.000000850 -0.000000704 0.000000337 11 6 0.000000846 -0.000000221 0.000000429 12 6 0.000000429 0.000000193 0.000000408 13 6 0.000000009 0.000000262 0.000000129 14 6 -0.000000128 0.000000659 0.000000146 15 6 -0.000000580 0.000000778 -0.000000104 16 6 -0.000000166 0.000000449 0.000000093 17 6 -0.000000068 0.000000172 0.000000094 18 6 -0.000000158 -0.000000087 -0.000000178 19 6 -0.000000651 -0.000001504 -0.000001181 20 6 -0.000000206 -0.000000502 -0.000000364 21 6 -0.000000062 -0.000000710 -0.000000206 22 6 -0.000000017 -0.000001122 -0.000000545 23 6 -0.000000201 -0.000001338 -0.000000679 24 6 -0.000000421 -0.000001126 -0.000000546 25 6 -0.000000321 -0.000000725 -0.000000560 26 6 -0.000000053 0.000000561 0.000000150 27 6 -0.000000180 0.000000395 0.000000041 28 6 -0.000000188 0.000000574 0.000000105 29 6 -0.000000069 0.000000921 0.000000319 30 6 0.000000093 0.000001094 0.000000533 31 6 0.000000155 0.000000861 0.000000496 32 1 0.000000911 -0.000001031 0.000000204 33 1 0.000000840 0.000000221 0.000000628 34 1 -0.000000167 -0.000000063 -0.000000220 35 1 -0.000000000 0.000000874 0.000000333 36 1 -0.000000031 0.000000187 0.000000069 37 1 0.000000057 -0.000000531 -0.000000166 38 1 -0.000000059 -0.000001196 -0.000000547 39 1 -0.000000614 -0.000001234 -0.000000924 40 1 -0.000000475 -0.000000570 -0.000000563 41 1 -0.000000294 0.000000122 -0.000000160 42 1 -0.000000088 0.000001083 0.000000363 43 1 0.000000225 0.000001366 0.000000694 44 1 0.000000589 0.000000441 0.000000575 45 1 0.000000475 0.000000006 0.000000299 46 1 -0.000000708 0.000000520 -0.000000261 47 1 -0.000000695 0.000000979 -0.000000076 48 1 -0.000000597 0.000000943 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000586 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 0.000000046 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -1.82D-12 DEPred=-7.68D-12 R= 2.37D-01 Trust test= 2.37D-01 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-3.41555347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 -0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 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-3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11409 -0.00000 0.00000 0.00000 0.00000 -3.11409 D13 0.03886 -0.00000 0.00000 0.00000 0.00000 0.03886 D14 -1.55658 -0.00000 0.00000 -0.00002 -0.00002 -1.55659 D15 2.58039 -0.00000 0.00000 -0.00002 -0.00002 2.58037 D16 0.54179 -0.00000 0.00000 -0.00002 -0.00002 0.54177 D17 1.55218 -0.00000 0.00000 -0.00002 -0.00002 1.55216 D18 -0.59404 -0.00000 0.00000 -0.00002 -0.00002 -0.59406 D19 -2.63264 -0.00000 0.00000 -0.00002 -0.00002 -2.63267 D20 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 -0.00000 0.00000 -0.00000 -0.00000 3.13177 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D27 -3.12397 0.00000 0.00000 0.00001 0.00001 -3.12397 D28 0.01389 -0.00000 0.00000 -0.00000 -0.00000 0.01389 D29 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-0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.251975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979011 6.698546 2 9 0 -1.994854 10.816560 2.790160 3 9 0 2.389844 9.347505 -0.042775 4 8 0 1.083859 8.428611 4.478997 5 7 0 1.111225 11.213433 5.091373 6 7 0 2.123734 10.940276 5.942259 7 7 0 2.684239 12.647483 4.567203 8 7 0 -0.489078 7.380171 6.492154 9 7 0 3.766022 4.200584 11.973164 10 6 0 3.039607 11.825010 5.587947 11 6 0 1.462996 12.228891 4.281311 12 6 0 -0.109882 10.438930 5.113589 13 6 0 -0.053388 9.196324 4.181820 14 6 0 -1.352374 8.343998 4.379157 15 6 0 -1.368983 7.118758 3.455547 16 6 0 -1.474970 7.895327 5.809773 17 6 0 -2.183590 7.277624 8.053905 18 6 0 -0.863878 7.030634 7.772016 19 6 0 2.981160 4.682671 11.262831 20 6 0 0.123825 6.434243 8.682001 21 6 0 -0.110444 6.363663 10.063706 22 6 0 0.820118 5.787946 10.913040 23 6 0 2.016452 5.274529 10.390344 24 6 0 2.266091 5.346454 9.012748 25 6 0 1.325739 5.921572 8.172213 26 6 0 0.070941 9.646302 2.730031 27 6 0 1.187487 9.285897 1.973621 28 6 0 1.301705 9.710962 0.658681 29 6 0 0.337320 10.494427 0.043739 30 6 0 -0.781233 10.861121 0.785596 31 6 0 -0.893299 10.436210 2.099746 32 1 0 3.996162 11.881735 6.090289 33 1 0 0.807186 12.628750 3.520582 34 1 0 0.900366 7.982369 5.329521 35 1 0 -2.211015 8.978556 4.143423 36 1 0 -2.733788 7.069897 8.960446 37 1 0 -1.020551 6.777199 10.485569 38 1 0 0.630978 5.740796 11.980026 39 1 0 3.191164 4.949492 8.608513 40 1 0 1.514332 5.970465 7.105671 41 1 0 1.960580 8.673581 2.420551 42 1 0 0.460199 10.807764 -0.986860 43 1 0 -1.568155 11.472146 0.357350 44 1 0 -0.941382 11.088195 4.835019 45 1 0 -0.252768 10.114990 6.145848 46 1 0 -0.488809 6.497085 3.635191 47 1 0 -2.263942 6.518207 3.637250 48 1 0 -1.370875 7.426659 2.407123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926377 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795454 0.000000 5 N 5.446430 3.885977 5.610350 2.851488 0.000000 6 N 5.936382 5.187852 6.199062 3.087221 1.350480 7 N 7.632562 5.329548 5.677008 4.513078 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383726 9 N 9.349360 12.699859 13.144103 9.012922 10.177772 10 C 7.217035 5.847254 6.185891 4.073112 2.083091 11 C 6.596625 4.021808 5.278177 3.824258 1.345771 12 C 4.088697 3.015634 5.833346 2.422623 1.446184 13 C 4.036798 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879175 2.439746 3.848406 15 C 3.715604 3.808962 5.597709 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345605 9.526643 4.978048 5.926465 18 C 2.543279 6.358556 8.776420 4.073327 5.346277 19 C 8.189046 11.583241 12.244470 7.978234 9.177930 20 C 3.982950 7.642467 9.473313 4.750202 6.058732 21 C 4.699424 8.734058 10.830314 6.072837 7.052435 22 C 6.073968 9.959529 11.626022 6.959855 7.963194 23 C 6.764816 10.225825 11.206182 6.764761 8.010562 24 C 6.297197 9.316562 9.900819 5.608232 7.150688 25 C 4.981853 7.997109 8.964115 4.470302 6.127102 26 C 5.267686 2.375001 3.626988 2.359588 3.018944 27 C 6.424919 3.624495 2.348469 2.650016 3.666278 28 C 7.595266 4.078340 1.344689 4.035678 4.684278 29 C 7.843591 3.617407 2.352822 4.949387 5.156987 30 C 6.931107 2.343744 3.610120 4.799675 4.716486 31 C 5.610749 1.354533 4.068748 3.687878 3.684023 32 H 8.004060 6.922263 6.827668 4.796023 3.125272 33 H 6.778802 3.415988 5.095968 4.316975 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246683 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256442 10.606465 6.041848 6.850017 37 H 4.423623 8.745572 11.361483 6.575304 7.302191 38 H 6.770360 10.821830 12.674766 7.980908 8.811012 39 H 7.122471 9.755537 9.738039 5.796370 7.478861 40 H 4.926283 7.377172 7.954319 3.623149 5.631039 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877063 4.504802 2.597535 5.993740 6.126445 43 H 7.373272 2.555470 4.509985 5.769251 5.445823 44 H 4.151690 2.316255 6.157917 3.361806 2.072341 45 H 3.496628 3.845479 6.772849 2.721918 2.044253 46 H 4.208788 4.651894 5.471652 2.629846 5.188884 47 H 3.463750 4.389284 6.573069 3.945371 5.962497 48 H 4.611291 3.468069 4.882075 3.364861 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450114 6.443598 0.000000 9 N 9.191973 11.285770 7.632635 0.000000 10 C 1.321785 1.358185 5.746808 9.971487 0.000000 11 C 2.203600 1.322266 5.675254 11.354393 2.087132 12 C 2.434559 3.603242 3.376423 10.049545 3.473545 13 C 3.298541 4.421948 2.970838 10.012510 4.295789 14 C 4.611646 5.903355 2.477701 10.051607 5.733072 15 C 5.743414 6.944867 3.172310 10.365028 6.792024 16 C 4.715923 6.436302 1.304995 8.894184 5.989409 17 C 6.035487 8.042900 2.306719 7.760583 7.351290 18 C 5.249679 7.376242 1.378657 6.862565 6.556934 19 C 8.258406 10.409506 6.486788 1.163181 9.122539 20 C 5.640049 7.879825 2.462897 5.393198 6.865517 21 C 6.551584 8.803873 3.732644 4.832383 7.731853 22 C 7.276990 9.528790 4.877849 3.510261 8.350382 23 C 7.204003 9.418883 5.089921 2.592233 8.186493 24 C 6.382712 8.558197 4.252100 3.510965 7.368804 25 C 5.549494 7.751097 2.871179 4.833633 6.668310 26 C 4.025759 4.383105 4.427476 11.346584 4.661269 27 C 4.400411 4.501911 5.182645 11.510870 4.789655 28 C 5.486633 5.080463 6.532144 12.823987 5.638010 29 C 6.179207 5.532216 7.208577 13.916883 6.309600 30 C 5.919145 5.431496 6.690828 13.791373 6.212124 31 C 4.911362 4.876152 5.366192 12.572855 5.437284 32 H 2.101011 2.151116 6.367335 9.677875 1.081925 33 H 3.232455 2.149209 6.169127 12.297758 3.147015 34 H 3.259032 5.052388 1.909166 8.164060 4.405568 35 H 5.086670 6.132221 3.322114 10.948006 6.144753 36 H 6.905418 8.931129 3.350740 7.717316 8.204690 37 H 6.918049 9.122103 4.073500 5.635882 8.121083 38 H 8.106635 10.337705 5.835992 3.492965 9.147558 39 H 6.643629 8.709088 4.891968 3.494597 7.511293 40 H 5.140420 7.238444 2.525337 5.647573 6.237439 41 H 4.191295 4.574242 4.924600 10.701390 4.596542 42 H 7.127244 6.259277 8.281617 14.917960 7.135561 43 H 6.715962 6.098126 7.452818 14.705652 6.979622 44 H 3.262330 3.955784 4.086578 10.979616 4.118018 45 H 2.523947 4.187082 2.766768 9.224342 3.751687 46 H 5.647114 6.983143 2.990331 9.638428 6.682048 47 H 6.642248 7.932045 3.470389 10.546056 7.752097 48 H 6.087281 6.954632 4.179379 11.327154 6.993961 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392018 1.554173 0.000000 14 C 4.798779 2.543996 1.566131 0.000000 15 C 5.900462 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214229 4.789528 4.817905 3.915590 4.672656 18 C 6.679913 4.387735 4.270434 3.670837 4.346814 19 C 10.391914 8.972303 8.928732 8.920191 9.263473 20 C 7.398473 5.368957 5.283193 4.933640 5.478399 21 C 8.385267 6.411821 6.528691 6.146398 6.769184 22 C 9.267086 7.492008 7.595352 7.344709 7.885266 23 C 9.273066 7.683520 7.629580 7.543541 7.934341 24 C 8.390435 6.839737 6.598435 6.599146 6.872940 25 C 7.412168 5.641162 5.343148 5.237147 5.562528 26 C 3.318743 2.518393 1.525001 2.537999 2.998038 27 C 3.750008 3.587764 2.534549 3.622799 3.664442 28 C 4.414683 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093824 30 C 4.373487 4.400055 3.851707 4.424454 4.634584 31 C 3.677643 3.114000 2.564722 3.127909 3.615239 32 H 3.132068 4.460406 5.220397 6.637048 7.642813 33 H 1.081057 2.859021 3.599913 4.874418 5.924521 34 H 4.410017 2.664942 1.923682 2.471600 3.067172 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131576 5.747484 5.877202 4.951752 5.671772 37 H 8.624487 6.564736 6.820911 6.312942 7.046934 38 H 10.102368 8.352801 8.556929 8.275479 8.863710 39 H 8.642967 7.296939 6.939619 7.074875 7.214826 40 H 6.866407 5.154962 4.627398 4.613626 4.791188 41 H 4.043544 3.828279 2.726059 3.862697 3.817680 42 H 5.547868 6.138120 5.438361 6.176545 6.057198 43 H 5.015776 5.080936 4.701112 5.099686 5.347007 44 H 2.718237 1.091119 2.189607 2.812000 4.224004 45 H 3.299837 1.091289 2.177408 2.732534 4.178643 46 H 6.089386 4.226983 2.788241 2.170327 1.092454 47 H 6.849584 4.710798 3.515027 2.171380 1.092991 48 H 5.882589 4.241325 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028623 2.502870 3.717748 1.403200 22 C 5.979282 4.406366 3.774407 2.452364 2.424883 23 C 6.327736 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944539 3.764650 2.452510 2.425280 25 C 4.161826 3.764075 2.486885 3.718496 1.402609 26 C 3.865303 6.247974 5.756493 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521234 7.366524 28 C 6.127006 8.529816 7.904014 11.855474 8.746311 29 C 6.579275 8.992528 8.553771 12.908695 9.547264 30 C 5.875335 8.224133 7.968031 12.731901 9.097780 31 C 4.534173 6.862472 6.616151 11.492465 7.770223 32 H 6.775206 7.952545 7.069751 8.922552 7.168483 33 H 5.731834 7.624324 7.225375 11.305253 8.091919 34 H 2.424961 4.174892 3.159769 7.100836 3.773439 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829055 2.741546 2.729862 4.583108 2.163347 38 H 6.866515 5.069325 4.648185 2.675323 3.408084 39 H 6.187381 5.883517 4.634031 2.675948 3.408586 40 H 3.784226 4.035151 2.687723 4.592600 2.152538 41 H 4.888303 7.131446 6.270168 9.754735 6.898845 42 H 7.643389 10.059172 9.630047 13.925765 10.617331 43 H 6.521598 8.786907 8.671811 13.628013 9.876390 44 H 3.380720 5.140503 5.009567 9.886043 6.131331 45 H 2.556096 3.926754 3.539933 8.133381 4.485732 46 H 2.767020 4.796515 4.187920 8.574012 5.084247 47 H 2.690501 4.482188 4.395344 9.435559 5.581935 48 H 3.436352 5.706914 5.403328 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428346 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036878 9.077985 9.032043 7.923377 6.713082 27 C 8.699055 9.606448 9.360528 8.138299 7.054101 28 C 10.082315 10.989716 10.719052 9.474672 8.415059 29 C 10.847278 11.854356 11.709785 10.519739 9.378703 30 C 10.332493 11.439692 11.458108 10.362614 9.132392 31 C 8.979039 10.110208 10.190369 9.147511 7.885489 32 H 7.943637 8.395263 8.128032 7.365040 6.854861 33 H 9.105264 10.072001 10.136100 9.237106 8.178803 34 H 5.104356 5.999802 5.847220 4.730689 3.536768 35 H 6.804397 8.074372 8.403293 7.546323 6.171299 36 H 2.932215 4.252796 5.275675 5.288836 4.291820 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410841 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148280 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248798 9.041566 8.664542 7.390546 6.407667 42 H 11.924373 12.920362 12.746741 11.536001 10.416941 43 H 11.065029 12.224425 12.325617 11.275703 10.012771 44 H 7.095832 8.254566 8.567913 7.791592 6.555204 45 H 5.426078 6.526907 6.826066 6.107594 4.917580 46 H 6.441022 7.428544 7.307741 6.150736 4.920200 47 H 6.779437 7.936109 8.091526 7.126723 5.814436 48 H 7.832107 8.935125 8.935182 7.822344 6.540128 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629907 5.619074 6.440087 7.202258 7.211444 33 H 3.172069 3.703024 4.116857 4.106646 3.623221 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106498 36 H 7.302222 8.312809 9.601028 10.033284 9.220305 37 H 8.340952 9.144521 10.515112 11.166621 10.527354 38 H 10.056292 10.630409 12.016029 12.851389 12.390614 39 H 8.145696 8.175630 9.457350 10.594625 10.579476 40 H 5.894182 6.118566 7.456555 8.468912 8.314534 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995993 4.936599 4.994397 4.058945 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324185 3.653527 4.732289 5.436889 5.220203 47 H 4.007456 4.726535 5.637322 5.957366 5.402894 48 H 2.666444 3.192164 3.926548 4.232578 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474628 0.000000 33 H 3.117315 4.163052 0.000000 34 H 4.435089 5.036644 4.986963 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860576 8.756930 8.545845 5.217596 5.207685 37 H 9.150223 8.398940 9.278595 5.632690 6.818064 38 H 11.044920 9.150115 10.910415 7.023278 8.942727 39 H 9.441978 7.419263 9.515324 5.019749 8.084178 40 H 7.127331 6.491040 7.595109 2.753075 5.630430 41 H 3.369629 5.282312 4.264240 3.172370 4.523660 42 H 3.390745 7.983890 4.873748 6.933489 6.066398 43 H 2.136478 7.999749 4.121409 6.557029 4.578821 44 H 2.812314 5.156040 2.675545 3.644547 2.557509 45 H 4.109063 4.601944 3.786095 2.558160 3.022568 46 H 4.247106 7.425425 6.268178 2.647004 3.063004 47 H 4.426435 8.600799 6.839896 3.875615 2.512435 48 H 3.062672 7.887871 5.748521 3.742694 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312327 0.000000 38 H 4.712327 2.456640 0.000000 39 H 6.302780 4.960080 4.306718 0.000000 40 H 4.763976 4.301182 4.959072 2.472385 0.000000 41 H 8.208479 8.804994 10.087251 7.326257 5.427368 42 H 11.096040 12.249682 13.922768 11.569300 9.486818 43 H 9.734052 11.176906 13.144244 11.544601 9.236344 44 H 6.031467 7.107720 9.061905 8.306676 6.113719 45 H 4.832185 5.528428 7.345217 6.678904 4.606624 46 H 5.807443 6.876692 8.453530 6.377396 4.041551 47 H 5.372293 6.965096 8.864921 7.545363 5.158034 48 H 6.703048 8.112079 9.924214 8.087385 5.702743 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481227 5.994776 4.537596 0.000000 45 H 4.566662 7.201651 6.089238 1.771889 0.000000 46 H 3.494566 6.391082 6.054789 4.766834 4.410028 47 H 4.896180 6.870491 5.981921 4.905977 4.824389 48 H 3.557189 5.128726 4.539434 4.414294 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845211621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 331. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2287 257. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000063 0.000000613 0.000000288 2 9 0.000000242 0.000001078 0.000000612 3 9 -0.000000386 0.000000430 -0.000000061 4 8 -0.000000117 0.000000033 -0.000000283 5 7 0.000000593 -0.000000199 0.000000227 6 7 0.000000752 -0.000000539 0.000000390 7 7 0.000000871 -0.000000526 0.000000417 8 7 -0.000000193 0.000000016 -0.000000142 9 7 -0.000000478 -0.000001964 -0.000001145 10 6 0.000000846 -0.000000720 0.000000213 11 6 0.000000882 0.000000096 0.000000659 12 6 0.000000481 0.000000110 0.000000330 13 6 0.000000088 0.000000400 0.000000197 14 6 -0.000000184 0.000000563 0.000000153 15 6 -0.000000551 0.000000779 -0.000000020 16 6 -0.000000097 0.000000350 0.000000060 17 6 -0.000000049 0.000000232 -0.000000021 18 6 -0.000000156 -0.000000097 -0.000000044 19 6 -0.000000185 -0.000001785 -0.000000761 20 6 -0.000000194 -0.000000489 -0.000000307 21 6 -0.000000098 -0.000000642 -0.000000424 22 6 -0.000000190 -0.000001020 -0.000000523 23 6 -0.000000389 -0.000001243 -0.000000720 24 6 -0.000000481 -0.000001078 -0.000000898 25 6 -0.000000410 -0.000000726 -0.000000551 26 6 0.000000055 0.000000508 0.000000296 27 6 -0.000000132 0.000000359 0.000000024 28 6 -0.000000211 0.000000583 0.000000099 29 6 -0.000000045 0.000000935 0.000000362 30 6 0.000000143 0.000001074 0.000000492 31 6 0.000000113 0.000000931 0.000000396 32 1 0.000000914 -0.000001055 0.000000178 33 1 0.000000837 0.000000205 0.000000670 34 1 -0.000000142 -0.000000189 -0.000000064 35 1 -0.000000040 0.000000884 0.000000347 36 1 0.000000027 0.000000177 0.000000068 37 1 0.000000091 -0.000000496 -0.000000160 38 1 -0.000000021 -0.000001186 -0.000000477 39 1 -0.000000565 -0.000001296 -0.000000903 40 1 -0.000000494 -0.000000589 -0.000000564 41 1 -0.000000261 0.000000091 -0.000000121 42 1 -0.000000083 0.000001062 0.000000399 43 1 0.000000221 0.000001354 0.000000716 44 1 0.000000584 0.000000435 0.000000561 45 1 0.000000479 0.000000066 0.000000380 46 1 -0.000000703 0.000000528 -0.000000263 47 1 -0.000000708 0.000000970 -0.000000073 48 1 -0.000000596 0.000000977 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001964 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000044 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -6.37D-12 DEPred=-1.25D-11 R= 5.09D-01 Trust test= 5.09D-01 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-3.37982108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726739D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 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3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.243319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979009 6.698544 2 9 0 -1.994852 10.816557 2.790160 3 9 0 2.389857 9.347516 -0.042766 4 8 0 1.083861 8.428605 4.478996 5 7 0 1.111219 11.213434 5.091373 6 7 0 2.123745 10.940271 5.942236 7 7 0 2.684210 12.647510 4.567203 8 7 0 -0.489079 7.380162 6.492151 9 7 0 3.766017 4.200579 11.973165 10 6 0 3.039604 11.825019 5.587923 11 6 0 1.462965 12.228913 4.281326 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474970 7.895319 5.809770 17 6 0 -2.183590 7.277625 8.053904 18 6 0 -0.863879 7.030631 7.772014 19 6 0 2.981156 4.682667 11.262832 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110430 6.363695 10.063709 22 6 0 0.820131 5.787978 10.913044 23 6 0 2.016449 5.274526 10.390344 24 6 0 2.266073 5.346417 9.012744 25 6 0 1.325721 5.921536 8.172208 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187494 9.285900 1.973626 28 6 0 1.301715 9.710969 0.658688 29 6 0 0.337330 10.494434 0.043745 30 6 0 -0.781226 10.861124 0.785600 31 6 0 -0.893295 10.436210 2.099749 32 1 0 3.996168 11.881744 6.090249 33 1 0 0.807137 12.628781 3.520616 34 1 0 0.900369 7.982360 5.329519 35 1 0 -2.211014 8.978549 4.143419 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020523 6.777259 10.485574 38 1 0 0.631003 5.740854 11.980033 39 1 0 3.191133 4.949428 8.608506 40 1 0 1.514302 5.970404 7.105662 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460211 10.807774 -0.986853 43 1 0 -1.568147 11.472149 0.357354 44 1 0 -0.941387 11.088182 4.835031 45 1 0 -0.252760 10.114978 6.145854 46 1 0 -0.488803 6.497080 3.635188 47 1 0 -2.263936 6.518200 3.637243 48 1 0 -1.370867 7.426655 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446426 3.885970 5.610343 2.851496 0.000000 6 N 5.936393 5.187844 6.199027 3.087215 1.350480 7 N 7.632557 5.329530 5.677007 4.513098 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383732 9 N 9.349359 12.699856 13.144100 9.012920 10.177778 10 C 7.217042 5.847241 6.185859 4.073117 2.083091 11 C 6.596613 4.021794 5.278195 3.824283 1.345771 12 C 4.088689 3.015638 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882564 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715609 3.808964 5.597711 2.963035 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358553 8.776419 4.073327 5.346278 19 C 8.189045 11.583239 12.244467 7.978233 9.177935 20 C 3.982950 7.642465 9.473311 4.750201 6.058733 21 C 4.699424 8.734045 10.830302 6.072825 7.052413 22 C 6.073968 9.959517 11.626011 6.959845 7.963176 23 C 6.764815 10.225822 11.206180 6.764760 8.010567 24 C 6.297195 9.316569 9.900826 5.608242 7.150715 25 C 4.981852 7.997117 8.964124 4.470314 6.127132 26 C 5.267684 2.375002 3.626988 2.359587 3.018939 27 C 6.424919 3.624495 2.348469 2.650014 3.666272 28 C 7.595266 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949385 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716476 31 C 5.610747 1.354533 4.068748 3.687877 3.684015 32 H 8.004073 6.922249 6.827621 4.796023 3.125272 33 H 6.778780 3.415972 5.096018 4.317007 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606464 6.041847 6.850012 37 H 4.423624 8.745549 11.361463 6.575284 7.302149 38 H 6.770361 10.821813 12.674749 7.980892 8.810981 39 H 7.122469 9.755551 9.738055 5.796388 7.478906 40 H 4.926279 7.377189 7.954339 3.623176 5.631093 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126434 43 H 7.373270 2.555470 4.509984 5.769250 5.445812 44 H 4.151672 2.316261 6.157922 3.361807 2.072339 45 H 3.496626 3.845488 6.772845 2.721916 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389286 6.573072 3.945369 5.962498 48 H 4.611296 3.468071 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443612 0.000000 9 N 9.191986 11.285797 7.632634 0.000000 10 C 1.321785 1.358185 5.746824 9.971513 0.000000 11 C 2.203600 1.322266 5.675263 11.354408 2.087132 12 C 2.434560 3.603242 3.376420 10.049537 3.473545 13 C 3.298534 4.421953 2.970837 10.012506 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172309 10.365027 6.792023 16 C 4.715933 6.436308 1.304995 8.894183 5.989419 17 C 6.035499 8.042899 2.306719 7.760582 7.351300 18 C 5.249692 7.376251 1.378657 6.862565 6.556950 19 C 8.258420 10.409531 6.486787 1.163181 9.122565 20 C 5.640063 7.879839 2.462896 5.393198 6.865536 21 C 6.551574 8.803858 3.732641 4.832384 7.731846 22 C 7.276982 9.528781 4.877846 3.510261 8.350380 23 C 7.204016 9.418905 5.089920 2.592233 8.186517 24 C 6.382748 8.558249 4.252102 3.510965 7.368856 25 C 5.549533 7.751147 2.871181 4.833634 6.668361 26 C 4.025739 4.383102 4.427475 11.346581 4.661252 27 C 4.400383 4.501912 5.182644 11.510867 4.789633 28 C 5.486601 5.080457 6.532143 12.823984 5.637981 29 C 6.179178 5.532201 7.208577 13.916880 6.309568 30 C 5.919123 5.431476 6.690827 13.791370 6.212096 31 C 4.911345 4.876137 5.366191 12.572852 5.437264 32 H 2.101011 2.151116 6.367354 9.677911 1.081925 33 H 3.232455 2.149208 6.169132 12.297770 3.147015 34 H 3.259035 5.052409 1.909167 8.164058 4.405580 35 H 5.086672 6.132217 3.322114 10.948005 6.144752 36 H 6.905431 8.931126 3.350740 7.717313 8.204701 37 H 6.918021 9.122062 4.073494 5.635883 8.121053 38 H 8.106615 10.337679 5.835989 3.492965 9.147540 39 H 6.643682 8.709165 4.891971 3.494596 7.511367 40 H 5.140483 7.238523 2.525342 5.647573 6.237516 41 H 4.191266 4.574254 4.924600 10.701387 4.596523 42 H 7.127213 6.259259 8.281616 14.917957 7.135526 43 H 6.715942 6.098101 7.452817 14.705649 6.979595 44 H 3.262333 3.955779 4.086568 10.979603 4.118018 45 H 2.523955 4.187081 2.766764 9.224328 3.751692 46 H 5.647107 6.983154 2.990330 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087270 6.954634 4.179377 11.327152 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969518 2.522641 1.504326 2.481264 17 C 7.214220 4.789518 4.817901 3.915590 4.672661 18 C 6.679913 4.387727 4.270431 3.670836 4.346816 19 C 10.391927 8.972295 8.928729 8.920189 9.263472 20 C 7.398478 5.368948 5.283189 4.933639 5.478400 21 C 8.385244 6.411793 6.528676 6.146394 6.769188 22 C 9.267069 7.491983 7.595339 7.344705 7.885270 23 C 9.273077 7.683511 7.629576 7.543539 7.934340 24 C 8.390474 6.839745 6.598442 6.599147 6.872935 25 C 7.412207 5.641173 5.343156 5.237149 5.562522 26 C 3.318750 2.518393 1.525001 2.538000 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729557 3.809677 4.770186 4.655596 29 C 4.715141 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400056 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564723 3.127909 3.615241 32 H 3.132067 4.460407 5.220391 6.637049 7.642809 33 H 1.081057 2.859019 3.599929 4.874422 5.924535 34 H 4.410038 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131563 5.747473 5.877198 4.951753 5.671777 37 H 8.624439 6.564693 6.820887 6.312934 7.046940 38 H 10.102335 8.352767 8.556911 8.275474 8.863716 39 H 8.643029 7.296960 6.939633 7.074879 7.214817 40 H 6.866473 5.154993 4.627420 4.613631 4.791176 41 H 4.043568 3.828277 2.726058 3.862698 3.817681 42 H 5.547869 6.138120 5.438361 6.176545 6.057201 43 H 5.015764 5.080938 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732539 4.178645 46 H 6.089400 4.226982 2.788240 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486885 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291531 6.763581 27 C 4.872210 7.236516 6.551005 10.521232 7.366522 28 C 6.127007 8.529815 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731898 9.097777 31 C 4.534173 6.862469 6.616148 11.492463 7.770220 32 H 6.775219 7.952563 7.069772 8.922587 7.168509 33 H 5.731832 7.624304 7.225369 11.305264 8.091918 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408585 40 H 3.784228 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131445 6.270167 9.754732 6.898843 42 H 7.643389 10.059171 9.630045 13.925762 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380710 5.140482 5.009550 9.886030 6.131315 45 H 2.556097 3.926745 3.539923 8.133368 4.485720 46 H 2.767021 4.796520 4.187921 8.574010 5.084248 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077973 9.032040 7.923385 6.713091 27 C 8.699042 9.606436 9.360526 8.138307 7.054110 28 C 10.082302 10.989705 10.719049 9.474679 8.415068 29 C 10.847265 11.854345 11.709782 10.519746 9.378711 30 C 10.332480 11.439680 11.458105 10.362621 9.132400 31 C 8.979026 10.110196 10.190366 9.147518 7.885497 32 H 7.943639 8.395270 8.128065 7.365100 6.854920 33 H 9.105235 10.071979 10.136107 9.237142 8.178837 34 H 5.104346 5.999792 5.847218 4.730696 3.536778 35 H 6.804392 8.074368 8.403291 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041555 8.664539 7.390554 6.407676 42 H 11.924361 12.920350 12.746738 11.536008 10.416949 43 H 11.065016 12.224413 12.325614 11.275709 10.012778 44 H 7.095797 8.254536 8.567899 7.791595 6.555209 45 H 5.426045 6.526877 6.826052 6.107597 4.917588 46 H 6.441027 7.428548 7.307740 6.150729 4.920193 47 H 6.779448 7.936119 8.091526 7.126714 5.814426 48 H 7.832110 8.935127 8.935180 7.822339 6.540123 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629885 5.619042 6.440046 7.202217 7.211411 33 H 3.172094 3.703067 4.116900 4.106676 3.623233 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059574 4.106498 36 H 7.302219 8.312807 9.601027 10.033282 9.220303 37 H 8.340929 9.144500 10.515091 11.166599 10.527331 38 H 10.056274 10.630391 12.016011 12.851371 12.390597 39 H 8.145711 8.175646 9.457366 10.594640 10.579491 40 H 5.894202 6.118588 7.456574 8.468931 8.314552 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994404 4.058952 45 H 3.462985 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653529 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192166 3.926551 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036654 4.986988 0.000000 35 H 2.835091 7.123748 4.777166 3.475619 0.000000 36 H 7.860574 8.756949 8.545821 5.217596 5.207686 37 H 9.150200 8.398919 9.278539 5.632672 6.818055 38 H 11.044902 9.150105 10.910376 7.023265 8.942721 39 H 9.441993 7.419346 9.515383 5.019764 8.084182 40 H 7.127349 6.491122 7.595171 2.753101 5.630435 41 H 3.369629 5.282283 4.264288 3.172367 4.523661 42 H 3.390745 7.983844 4.873777 6.933488 6.066398 43 H 2.136478 7.999716 4.121408 6.557029 4.578821 44 H 2.812320 5.156042 2.675531 3.644546 2.557505 45 H 4.109068 4.601950 3.786088 2.558157 3.022578 46 H 4.247108 7.425421 6.268201 2.647000 3.063004 47 H 4.426437 8.600798 6.839904 3.875614 2.512435 48 H 3.062674 7.887859 5.748538 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312341 0.000000 38 H 4.712332 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763967 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804974 10.087234 7.326274 5.427391 42 H 11.096039 12.249661 13.922750 11.569315 9.486836 43 H 9.734049 11.176883 13.144226 11.544615 9.236361 44 H 6.031446 7.107669 9.061864 8.306692 6.113741 45 H 4.832176 5.528381 7.345178 6.678918 4.606651 46 H 5.807448 6.876701 8.453537 6.377385 4.041535 47 H 5.372302 6.965115 8.864936 7.545348 5.158013 48 H 6.703054 8.112083 9.924217 8.087378 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994784 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494568 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824393 48 H 3.557190 5.128729 4.539436 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845402963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000025 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 113. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1330 709. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000002 0.000000662 0.000000189 2 9 0.000000396 0.000001020 0.000000641 3 9 -0.000000312 0.000000403 -0.000000103 4 8 -0.000000162 -0.000000076 0.000000115 5 7 0.000000797 -0.000000116 0.000000626 6 7 0.000000467 -0.000000457 -0.000000076 7 7 0.000001179 -0.000000262 0.000000478 8 7 -0.000000264 0.000000082 -0.000000093 9 7 -0.000000434 -0.000001986 -0.000001100 10 6 0.000000853 -0.000000808 0.000000454 11 6 0.000000592 -0.000000398 0.000000411 12 6 0.000000483 0.000000296 0.000000431 13 6 -0.000000013 0.000000267 0.000000085 14 6 -0.000000151 0.000000672 0.000000144 15 6 -0.000000579 0.000000778 -0.000000113 16 6 -0.000000038 0.000000408 0.000000151 17 6 -0.000000054 0.000000156 0.000000143 18 6 -0.000000055 -0.000000079 -0.000000306 19 6 -0.000000335 -0.000001702 -0.000000890 20 6 -0.000000210 -0.000000513 -0.000000355 21 6 -0.000000071 -0.000000698 -0.000000258 22 6 -0.000000198 -0.000001045 -0.000000476 23 6 -0.000000317 -0.000001264 -0.000000805 24 6 -0.000000399 -0.000001105 -0.000000740 25 6 -0.000000386 -0.000000691 -0.000000569 26 6 -0.000000037 0.000000561 0.000000108 27 6 -0.000000262 0.000000418 0.000000111 28 6 -0.000000162 0.000000547 0.000000147 29 6 -0.000000075 0.000000935 0.000000279 30 6 0.000000044 0.000001108 0.000000573 31 6 0.000000202 0.000000808 0.000000566 32 1 0.000000953 -0.000001013 0.000000214 33 1 0.000000853 0.000000243 0.000000613 34 1 -0.000000148 -0.000000053 -0.000000254 35 1 0.000000005 0.000000857 0.000000337 36 1 -0.000000055 0.000000183 0.000000088 37 1 0.000000066 -0.000000544 -0.000000157 38 1 -0.000000041 -0.000001213 -0.000000509 39 1 -0.000000577 -0.000001252 -0.000000909 40 1 -0.000000466 -0.000000576 -0.000000534 41 1 -0.000000295 0.000000127 -0.000000176 42 1 -0.000000085 0.000001089 0.000000342 43 1 0.000000222 0.000001372 0.000000682 44 1 0.000000605 0.000000415 0.000000592 45 1 0.000000475 0.000000010 0.000000255 46 1 -0.000000717 0.000000520 -0.000000265 47 1 -0.000000694 0.000000977 -0.000000079 48 1 -0.000000598 0.000000934 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001986 RMS 0.000000588 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 0.000000054 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= 5.32D-11 DEPred=-1.24D-11 R=-4.28D+00 Trust test=-4.28D+00 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-4.45615526D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 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2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09349 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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 0.000027 0.000004 NO Predicted change in Energy=-1.664014D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979009 6.698546 2 9 0 -1.994855 10.816561 2.790160 3 9 0 2.389842 9.347503 -0.042776 4 8 0 1.083858 8.428612 4.478996 5 7 0 1.111226 11.213431 5.091374 6 7 0 2.123732 10.940274 5.942264 7 7 0 2.684246 12.647476 4.567206 8 7 0 -0.489078 7.380173 6.492154 9 7 0 3.766024 4.200588 11.973165 10 6 0 3.039609 11.825004 5.587952 11 6 0 1.463002 12.228886 4.281311 12 6 0 -0.109882 10.438930 5.113588 13 6 0 -0.053389 9.196325 4.181820 14 6 0 -1.352375 8.343999 4.379157 15 6 0 -1.368985 7.118760 3.455547 16 6 0 -1.474970 7.895328 5.809773 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863878 7.030634 7.772015 19 6 0 2.981162 4.682675 11.262831 20 6 0 0.123825 6.434244 8.682001 21 6 0 -0.110446 6.363658 10.063705 22 6 0 0.820116 5.787943 10.913040 23 6 0 2.016454 5.274531 10.390344 24 6 0 2.266095 5.346462 9.012749 25 6 0 1.325742 5.921579 8.172213 26 6 0 0.070940 9.646302 2.730031 27 6 0 1.187486 9.285896 1.973620 28 6 0 1.301703 9.710961 0.658680 29 6 0 0.337318 10.494427 0.043738 30 6 0 -0.781235 10.861121 0.785596 31 6 0 -0.893300 10.436210 2.099746 32 1 0 3.996162 11.881729 6.090297 33 1 0 0.807195 12.628745 3.520578 34 1 0 0.900365 7.982370 5.329520 35 1 0 -2.211016 8.978557 4.143423 36 1 0 -2.733789 7.069895 8.960445 37 1 0 -1.020556 6.777189 10.485567 38 1 0 0.630974 5.740788 11.980024 39 1 0 3.191170 4.949505 8.608514 40 1 0 1.514337 5.970476 7.105672 41 1 0 1.960578 8.673581 2.420550 42 1 0 0.460196 10.807763 -0.986861 43 1 0 -1.568157 11.472147 0.357350 44 1 0 -0.941380 11.088198 4.835017 45 1 0 -0.252770 10.114991 6.145847 46 1 0 -0.488811 6.497086 3.635190 47 1 0 -2.263944 6.518208 3.637251 48 1 0 -1.370878 7.426660 2.407123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926378 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795454 0.000000 5 N 5.446431 3.885979 5.610351 2.851487 0.000000 6 N 5.936381 5.187853 6.199067 3.087222 1.350480 7 N 7.632564 5.329552 5.677008 4.513074 2.192174 8 N 2.556075 5.270759 7.407016 2.761550 4.383723 9 N 9.349360 12.699859 13.144103 9.012922 10.177768 10 C 7.217034 5.847258 6.185896 4.073110 2.083091 11 C 6.596627 4.021812 5.278174 3.824254 1.345771 12 C 4.088699 3.015634 5.833346 2.422623 1.446184 13 C 4.036799 2.886377 4.882565 1.403933 2.500467 14 C 2.848636 3.008531 5.879175 2.439746 3.848406 15 C 3.715603 3.808962 5.597709 2.963039 5.059023 16 C 1.737351 4.233433 7.162257 2.933081 4.267824 17 C 1.714705 6.345606 9.526643 4.978049 5.926466 18 C 2.543279 6.358556 8.776419 4.073327 5.346276 19 C 8.189046 11.583241 12.244470 7.978234 9.177926 20 C 3.982950 7.642467 9.473313 4.750202 6.058729 21 C 4.699423 8.734059 10.830315 6.072838 7.052436 22 C 6.073968 9.959530 11.626023 6.959857 7.963194 23 C 6.764816 10.225825 11.206182 6.764761 8.010558 24 C 6.297197 9.316560 9.900817 5.608230 7.150680 25 C 4.981854 7.997107 8.964113 4.470299 6.127095 26 C 5.267686 2.375001 3.626988 2.359588 3.018945 27 C 6.424919 3.624495 2.348469 2.650016 3.666279 28 C 7.595266 4.078340 1.344689 4.035677 4.684280 29 C 7.843592 3.617407 2.352822 4.949387 5.156989 30 C 6.931108 2.343744 3.610120 4.799675 4.716488 31 C 5.610750 1.354533 4.068748 3.687877 3.684025 32 H 8.004058 6.922266 6.827675 4.796022 3.125272 33 H 6.778807 3.415993 5.095960 4.316970 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246681 35 H 2.845503 2.292664 6.231235 3.357268 4.114677 36 H 2.448742 7.256443 10.606465 6.041848 6.850018 37 H 4.423623 8.745575 11.361485 6.575307 7.302196 38 H 6.770359 10.821833 12.674768 7.980910 8.811014 39 H 7.122471 9.755535 9.738035 5.796367 7.478851 40 H 4.926283 7.377169 7.954315 3.623144 5.631028 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877063 4.504802 2.597535 5.993740 6.126447 43 H 7.373273 2.555470 4.509985 5.769251 5.445825 44 H 4.151695 2.316255 6.157915 3.361806 2.072341 45 H 3.496629 3.845477 6.772849 2.721919 2.044253 46 H 4.208786 4.651894 5.471651 2.629846 5.188883 47 H 3.463748 4.389284 6.573069 3.945372 5.962497 48 H 4.611290 3.468068 4.882075 3.364862 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450110 6.443594 0.000000 9 N 9.191967 11.285761 7.632636 0.000000 10 C 1.321785 1.358185 5.746803 9.971476 0.000000 11 C 2.203600 1.322266 5.675251 11.354387 2.087132 12 C 2.434559 3.603242 3.376423 10.049545 3.473544 13 C 3.298542 4.421947 2.970838 10.012510 4.295789 14 C 4.611645 5.903354 2.477701 10.051608 5.733072 15 C 5.743414 6.944866 3.172311 10.365030 6.792024 16 C 4.715921 6.436301 1.304995 8.894184 5.989406 17 C 6.035484 8.042899 2.306719 7.760584 7.351287 18 C 5.249675 7.376239 1.378657 6.862566 6.556930 19 C 8.258400 10.409497 6.486788 1.163181 9.122529 20 C 5.640044 7.879820 2.462897 5.393198 6.865511 21 C 6.551583 8.803873 3.732644 4.832384 7.731850 22 C 7.276987 9.528787 4.877849 3.510261 8.350378 23 C 7.203996 9.418875 5.089921 2.592233 8.186483 24 C 6.382701 8.558184 4.252100 3.510965 7.368790 25 C 5.549483 7.751085 2.871178 4.833634 6.668297 26 C 4.025762 4.383106 4.427475 11.346584 4.661271 27 C 4.400416 4.501910 5.182644 11.510870 4.789658 28 C 5.486638 5.080464 6.532143 12.823987 5.638015 29 C 6.179212 5.532219 7.208577 13.916884 6.309606 30 C 5.919149 5.431500 6.690827 13.791373 6.212129 31 C 4.911365 4.876155 5.366192 12.572855 5.437288 32 H 2.101011 2.151116 6.367329 9.677862 1.081925 33 H 3.232455 2.149209 6.169125 12.297753 3.147015 34 H 3.259030 5.052383 1.909165 8.164060 4.405564 35 H 5.086669 6.132222 3.322114 10.948007 6.144753 36 H 6.905415 8.931129 3.350740 7.717316 8.204687 37 H 6.918051 9.122107 4.073501 5.635882 8.121084 38 H 8.106635 10.337705 5.835993 3.492965 9.147557 39 H 6.643615 8.709071 4.891968 3.494597 7.511275 40 H 5.140406 7.238427 2.525336 5.647573 6.237422 41 H 4.191299 4.574240 4.924600 10.701390 4.596544 42 H 7.127249 6.259281 8.281617 14.917960 7.135567 43 H 6.715966 6.098132 7.452817 14.705652 6.979628 44 H 3.262329 3.955785 4.086580 10.979616 4.118018 45 H 2.523945 4.187082 2.766767 9.224343 3.751686 46 H 5.647114 6.983140 2.990332 9.638431 6.682047 47 H 6.642247 7.932044 3.470390 10.546058 7.752096 48 H 6.087282 6.954632 4.179380 11.327156 6.993962 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392016 1.554173 0.000000 14 C 4.798779 2.543997 1.566131 0.000000 15 C 5.900460 3.918925 2.564087 1.534452 0.000000 16 C 5.454137 2.969521 2.522641 1.504327 2.481264 17 C 7.214230 4.789530 4.817906 3.915590 4.672655 18 C 6.679912 4.387736 4.270435 3.670837 4.346814 19 C 10.391908 8.972303 8.928732 8.920191 9.263475 20 C 7.398470 5.368958 5.283193 4.933640 5.478400 21 C 8.385268 6.411825 6.528692 6.146399 6.769183 22 C 9.267086 7.492010 7.595354 7.344710 7.885267 23 C 9.273060 7.683519 7.629580 7.543541 7.934342 24 C 8.390425 6.839734 6.598434 6.599146 6.872942 25 C 7.412159 5.641159 5.343146 5.237147 5.562529 26 C 3.318742 2.518393 1.525001 2.537999 2.998038 27 C 3.750005 3.587764 2.534549 3.622799 3.664441 28 C 4.414682 4.729558 3.809677 4.770185 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093823 30 C 4.373489 4.400055 3.851707 4.424454 4.634583 31 C 3.677645 3.114000 2.564722 3.127909 3.615239 32 H 3.132068 4.460406 5.220397 6.637047 7.642813 33 H 1.081057 2.859021 3.599911 4.874418 5.924519 34 H 4.410012 2.664942 1.923682 2.471600 3.067172 35 H 4.907348 2.736545 2.168929 1.093389 2.154307 36 H 8.131578 5.747486 5.877203 4.951752 5.671771 37 H 8.624492 6.564742 6.820914 6.312943 7.046933 38 H 10.102370 8.352805 8.556932 8.275480 8.863710 39 H 8.642954 7.296934 6.939616 7.074875 7.214828 40 H 6.866393 5.154956 4.627394 4.613625 4.791191 41 H 4.043539 3.828279 2.726059 3.862697 3.817679 42 H 5.547869 6.138120 5.438361 6.176545 6.057198 43 H 5.015780 5.080936 4.701112 5.099686 5.347006 44 H 2.718238 1.091119 2.189607 2.812002 4.224005 45 H 3.299837 1.091289 2.177408 2.732533 4.178642 46 H 6.089383 4.226984 2.788241 2.170327 1.092454 47 H 6.849583 4.710798 3.515027 2.171381 1.092991 48 H 5.882588 4.241326 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740420 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028623 2.502870 3.717749 1.403200 22 C 5.979282 4.406365 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944539 3.764650 2.452510 2.425280 25 C 4.161826 3.764076 2.486885 3.718497 1.402609 26 C 3.865303 6.247974 5.756493 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521234 7.366524 28 C 6.127006 8.529816 7.904014 11.855474 8.746311 29 C 6.579275 8.992529 8.553771 12.908696 9.547264 30 C 5.875335 8.224134 7.968031 12.731901 9.097780 31 C 4.534173 6.862472 6.616151 11.492465 7.770223 32 H 6.775203 7.952540 7.069744 8.922540 7.168474 33 H 5.731835 7.624327 7.225375 11.305249 8.091918 34 H 2.424961 4.174892 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607607 2.940670 37 H 4.829056 2.741545 2.729862 4.583108 2.163347 38 H 6.866516 5.069325 4.648185 2.675324 3.408084 39 H 6.187381 5.883518 4.634031 2.675949 3.408586 40 H 3.784226 4.035151 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270168 9.754735 6.898845 42 H 7.643389 10.059172 9.630047 13.925765 10.617331 43 H 6.521598 8.786907 8.671811 13.628014 9.876390 44 H 3.380723 5.140507 5.009570 9.886044 6.131333 45 H 2.556095 3.926756 3.539934 8.133382 4.485733 46 H 2.767020 4.796514 4.187920 8.574014 5.084248 47 H 2.690500 4.482186 4.395343 9.435561 5.581935 48 H 3.436352 5.706913 5.403328 10.241742 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036879 9.077986 9.032043 7.923376 6.713080 27 C 8.699056 9.606449 9.360528 8.138297 7.054099 28 C 10.082316 10.989718 10.719052 9.474670 8.415057 29 C 10.847279 11.854358 11.709785 10.519737 9.378701 30 C 10.332494 11.439693 11.458108 10.362613 9.132390 31 C 8.979041 10.110209 10.190369 9.147509 7.885487 32 H 7.943633 8.395257 8.128020 7.365024 6.854846 33 H 9.105267 10.072002 10.136096 9.237098 8.178795 34 H 5.104358 5.999803 5.847220 4.730687 3.536765 35 H 6.804397 8.074372 8.403293 7.546322 6.171299 36 H 2.932214 4.252795 5.275675 5.288837 4.291821 37 H 1.085023 2.132935 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248800 9.041567 8.664541 7.390544 6.407664 42 H 11.924375 12.920363 12.746741 11.536000 10.416939 43 H 11.065030 12.224427 12.325617 11.275701 10.012769 44 H 7.095837 8.254570 8.567914 7.791590 6.555202 45 H 5.426082 6.526910 6.826066 6.107592 4.917577 46 H 6.441022 7.428544 7.307742 6.150738 4.920203 47 H 6.779436 7.936109 8.091527 7.126726 5.814439 48 H 7.832107 8.935126 8.935183 7.822346 6.540130 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629910 5.619079 6.440094 7.202265 7.211451 33 H 3.172066 3.703017 4.116851 4.106643 3.623221 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106498 36 H 7.302222 8.312809 9.601028 10.033284 9.220306 37 H 8.340955 9.144524 10.515114 11.166623 10.527356 38 H 10.056295 10.630411 12.016031 12.851391 12.390617 39 H 8.145693 8.175626 9.457347 10.594622 10.579474 40 H 5.894178 6.118562 7.456551 8.468909 8.314531 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744963 3.995992 4.936597 4.994395 4.058944 45 H 3.462984 4.491015 5.717397 6.142305 5.437672 46 H 3.324184 3.653526 4.732288 5.436888 5.220202 47 H 4.007456 4.726535 5.637322 5.957366 5.402893 48 H 2.666444 3.192164 3.926548 4.232578 3.843508 31 32 33 34 35 31 C 0.000000 32 H 6.474633 0.000000 33 H 3.117316 4.163052 0.000000 34 H 4.435089 5.036640 4.986959 0.000000 35 H 2.835092 7.123748 4.777176 3.475617 0.000000 36 H 7.860577 8.756925 8.545849 5.217596 5.207685 37 H 9.150226 8.398940 9.278602 5.632692 6.818065 38 H 11.044922 9.150111 10.910419 7.023280 8.942727 39 H 9.441975 7.419242 9.515312 5.019747 8.084177 40 H 7.127327 6.491021 7.595097 2.753070 5.630429 41 H 3.369629 5.282316 4.264233 3.172370 4.523661 42 H 3.390745 7.983898 4.873745 6.933489 6.066399 43 H 2.136478 7.999755 4.121411 6.557028 4.578822 44 H 2.812313 5.156040 2.675547 3.644548 2.557510 45 H 4.109062 4.601942 3.786096 2.558160 3.022567 46 H 4.247105 7.425424 6.268175 2.647005 3.063004 47 H 4.426435 8.600798 6.839895 3.875616 2.512435 48 H 3.062671 7.887873 5.748520 3.742695 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312324 0.000000 38 H 4.712325 2.456640 0.000000 39 H 6.302781 4.960080 4.306718 0.000000 40 H 4.763978 4.301182 4.959072 2.472385 0.000000 41 H 8.208479 8.804997 10.087253 7.326254 5.427363 42 H 11.096040 12.249685 13.922770 11.569297 9.486815 43 H 9.734052 11.176909 13.144246 11.544599 9.236341 44 H 6.031471 7.107727 9.061910 8.306672 6.113714 45 H 4.832187 5.528435 7.345222 6.678900 4.606619 46 H 5.807442 6.876691 8.453530 6.377399 4.041555 47 H 5.372291 6.965094 8.864920 7.545367 5.158039 48 H 6.703048 8.112078 9.924214 8.087387 5.702745 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481226 5.994775 4.537595 0.000000 45 H 4.566663 7.201651 6.089237 1.771889 0.000000 46 H 3.494566 6.391081 6.054788 4.766835 4.410029 47 H 4.896180 6.870490 5.981921 4.905978 4.824388 48 H 3.557189 5.128725 4.539433 4.414295 4.738707 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845837097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000027 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2422 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2211 1155. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000061 0.000000607 0.000000297 2 9 0.000000218 0.000001086 0.000000624 3 9 -0.000000404 0.000000436 -0.000000047 4 8 -0.000000111 0.000000028 -0.000000304 5 7 0.000000601 -0.000000174 0.000000172 6 7 0.000000783 -0.000000578 0.000000462 7 7 0.000000786 -0.000000560 0.000000391 8 7 -0.000000176 -0.000000006 -0.000000112 9 7 -0.000000459 -0.000001977 -0.000001128 10 6 0.000000851 -0.000000697 0.000000188 11 6 0.000000945 0.000000169 0.000000667 12 6 0.000000456 0.000000074 0.000000324 13 6 0.000000104 0.000000381 0.000000215 14 6 -0.000000176 0.000000557 0.000000147 15 6 -0.000000545 0.000000783 -0.000000013 16 6 -0.000000116 0.000000372 0.000000012 17 6 -0.000000036 0.000000230 -0.000000022 18 6 -0.000000184 -0.000000099 0.000000003 19 6 -0.000000284 -0.000001724 -0.000000852 20 6 -0.000000192 -0.000000492 -0.000000297 21 6 -0.000000071 -0.000000648 -0.000000442 22 6 -0.000000122 -0.000001051 -0.000000546 23 6 -0.000000393 -0.000001241 -0.000000715 24 6 -0.000000485 -0.000001088 -0.000000827 25 6 -0.000000416 -0.000000734 -0.000000514 26 6 0.000000052 0.000000508 0.000000331 27 6 -0.000000090 0.000000349 -0.000000016 28 6 -0.000000226 0.000000598 0.000000077 29 6 -0.000000041 0.000000930 0.000000383 30 6 0.000000170 0.000001068 0.000000466 31 6 0.000000089 0.000000958 0.000000358 32 1 0.000000905 -0.000001059 0.000000171 33 1 0.000000855 0.000000189 0.000000695 34 1 -0.000000151 -0.000000188 -0.000000054 35 1 -0.000000049 0.000000894 0.000000344 36 1 0.000000041 0.000000178 0.000000051 37 1 0.000000090 -0.000000490 -0.000000156 38 1 -0.000000014 -0.000001183 -0.000000491 39 1 -0.000000577 -0.000001295 -0.000000895 40 1 -0.000000492 -0.000000591 -0.000000581 41 1 -0.000000254 0.000000087 -0.000000116 42 1 -0.000000084 0.000001057 0.000000415 43 1 0.000000225 0.000001349 0.000000722 44 1 0.000000573 0.000000444 0.000000549 45 1 0.000000470 0.000000060 0.000000409 46 1 -0.000000698 0.000000527 -0.000000261 47 1 -0.000000711 0.000000972 -0.000000069 48 1 -0.000000595 0.000000984 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000050 Search for a local minimum. Step number 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= -3.77D-11 DEPred=-1.66D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-4.47272657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11187 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 -0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 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D11 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D12 -3.11409 0.00000 0.00000 -0.00000 -0.00000 -3.11409 D13 0.03886 -0.00000 0.00000 -0.00000 -0.00000 0.03886 D14 -1.55660 0.00000 0.00000 0.00002 0.00002 -1.55658 D15 2.58037 0.00000 0.00000 0.00002 0.00002 2.58039 D16 0.54176 0.00000 0.00000 0.00002 0.00002 0.54179 D17 1.55215 0.00000 0.00000 0.00003 0.00003 1.55218 D18 -0.59407 0.00000 0.00000 0.00003 0.00003 -0.59404 D19 -2.63267 0.00000 0.00000 0.00003 0.00003 -2.63264 D20 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 D25 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 -0.00000 0.00000 -0.00001 -0.00001 -3.12397 D28 0.01389 0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92765 0.00000 0.00000 0.00001 0.00001 0.92767 D31 3.04234 0.00000 0.00000 0.00001 0.00001 3.04236 D32 -1.12672 0.00000 0.00000 0.00001 0.00001 -1.12670 D33 3.05631 -0.00000 0.00000 0.00001 0.00001 3.05632 D34 -1.11218 0.00000 0.00000 0.00001 0.00001 -1.11217 D35 1.00194 0.00000 0.00000 0.00001 0.00001 1.00195 D36 -1.13999 -0.00000 0.00000 0.00001 0.00001 -1.13998 D37 0.97470 0.00000 0.00000 0.00001 0.00001 0.97471 D38 3.08882 0.00000 0.00000 0.00001 0.00001 3.08884 D39 -1.05738 0.00000 0.00000 0.00000 0.00000 -1.05738 D40 1.07234 0.00000 0.00000 0.00000 0.00000 1.07234 D41 3.13638 0.00000 0.00000 0.00000 0.00000 3.13638 D42 3.11621 0.00000 0.00000 0.00000 0.00000 3.11621 D43 -1.03726 0.00000 0.00000 0.00000 0.00000 -1.03726 D44 1.02678 0.00000 0.00000 0.00000 0.00000 1.02678 D45 1.00880 -0.00000 0.00000 0.00000 0.00000 1.00881 D46 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D47 -1.08063 -0.00000 0.00000 0.00000 0.00000 -1.08062 D48 -0.01116 -0.00000 0.00000 -0.00000 -0.00000 -0.01117 D49 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D50 2.07121 0.00000 0.00000 -0.00000 -0.00000 2.07121 D51 -1.05718 0.00000 0.00000 -0.00000 -0.00000 -1.05718 D52 -2.10988 -0.00000 0.00000 -0.00000 -0.00000 -2.10988 D53 1.04491 -0.00000 0.00000 -0.00000 -0.00000 1.04491 D54 1.00813 -0.00000 0.00000 -0.00000 -0.00000 1.00813 D55 3.10308 -0.00000 0.00000 -0.00000 -0.00000 3.10308 D56 -1.09005 -0.00000 0.00000 -0.00000 -0.00000 -1.09005 D57 -1.13159 -0.00000 0.00000 0.00000 0.00000 -1.13159 D58 0.96336 0.00000 0.00000 0.00000 0.00000 0.96336 D59 3.05342 0.00000 0.00000 0.00000 0.00000 3.05342 D60 3.08706 -0.00000 0.00000 -0.00000 -0.00000 3.08706 D61 -1.10117 0.00000 0.00000 0.00000 0.00000 -1.10117 D62 0.98889 0.00000 0.00000 0.00000 0.00000 0.98889 D63 2.36257 -0.00000 0.00000 -0.00001 -0.00001 2.36256 D64 -0.80744 -0.00000 0.00000 -0.00000 -0.00000 -0.80744 D65 -1.76948 -0.00000 0.00000 -0.00001 -0.00001 -1.76949 D66 1.34369 0.00000 0.00000 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0.00000 0.00000 3.13985 D85 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D94 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 -0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D101 -3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.766444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979008 6.698544 2 9 0 -1.994852 10.816557 2.790161 3 9 0 2.389857 9.347516 -0.042766 4 8 0 1.083861 8.428604 4.478996 5 7 0 1.111219 11.213434 5.091373 6 7 0 2.123746 10.940270 5.942235 7 7 0 2.684209 12.647510 4.567203 8 7 0 -0.489079 7.380162 6.492151 9 7 0 3.766017 4.200580 11.973166 10 6 0 3.039605 11.825019 5.587922 11 6 0 1.462964 12.228914 4.281327 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474970 7.895319 5.809770 17 6 0 -2.183590 7.277624 8.053904 18 6 0 -0.863879 7.030631 7.772014 19 6 0 2.981156 4.682668 11.262832 20 6 0 0.123823 6.434240 8.682000 21 6 0 -0.110430 6.363696 10.063709 22 6 0 0.820131 5.787979 10.913045 23 6 0 2.016449 5.274526 10.390345 24 6 0 2.266072 5.346416 9.012744 25 6 0 1.325721 5.921534 8.172208 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187494 9.285901 1.973626 28 6 0 1.301715 9.710970 0.658688 29 6 0 0.337330 10.494435 0.043746 30 6 0 -0.781226 10.861125 0.785601 31 6 0 -0.893294 10.436210 2.099750 32 1 0 3.996169 11.881743 6.090247 33 1 0 0.807135 12.628783 3.520618 34 1 0 0.900369 7.982359 5.329519 35 1 0 -2.211013 8.978549 4.143419 36 1 0 -2.733787 7.069899 8.960446 37 1 0 -1.020523 6.777261 10.485574 38 1 0 0.631004 5.740857 11.980034 39 1 0 3.191132 4.949426 8.608506 40 1 0 1.514301 5.970401 7.105662 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460211 10.807774 -0.986852 43 1 0 -1.568147 11.472149 0.357354 44 1 0 -0.941387 11.088181 4.835031 45 1 0 -0.252760 10.114977 6.145854 46 1 0 -0.488802 6.497080 3.635188 47 1 0 -2.263935 6.518200 3.637243 48 1 0 -1.370867 7.426655 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446426 3.885970 5.610343 2.851497 0.000000 6 N 5.936394 5.187844 6.199025 3.087215 1.350480 7 N 7.632557 5.329529 5.677008 4.513099 2.192174 8 N 2.556075 5.270758 7.407016 2.761551 4.383732 9 N 9.349359 12.699856 13.144101 9.012921 10.177777 10 C 7.217042 5.847240 6.185858 4.073117 2.083091 11 C 6.596613 4.021793 5.278196 3.824284 1.345771 12 C 4.088690 3.015638 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882564 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715609 3.808964 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358553 8.776419 4.073327 5.346278 19 C 8.189045 11.583239 12.244468 7.978233 9.177935 20 C 3.982950 7.642465 9.473311 4.750201 6.058733 21 C 4.699424 8.734044 10.830302 6.072825 7.052411 22 C 6.073968 9.959517 11.626011 6.959845 7.963175 23 C 6.764815 10.225822 11.206180 6.764760 8.010566 24 C 6.297195 9.316569 9.900827 5.608242 7.150716 25 C 4.981851 7.997117 8.964124 4.470314 6.127133 26 C 5.267684 2.375002 3.626988 2.359587 3.018938 27 C 6.424919 3.624495 2.348469 2.650014 3.666272 28 C 7.595266 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949385 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716476 31 C 5.610747 1.354533 4.068748 3.687877 3.684014 32 H 8.004074 6.922248 6.827619 4.796023 3.125272 33 H 6.778779 3.415971 5.096020 4.317009 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606465 6.041847 6.850013 37 H 4.423624 8.745548 11.361463 6.575283 7.302147 38 H 6.770361 10.821812 12.674749 7.980892 8.810979 39 H 7.122469 9.755552 9.738056 5.796389 7.478907 40 H 4.926279 7.377190 7.954340 3.623177 5.631095 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597534 5.993737 6.126434 43 H 7.373270 2.555470 4.509984 5.769250 5.445812 44 H 4.151672 2.316261 6.157922 3.361807 2.072339 45 H 3.496627 3.845488 6.772845 2.721916 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389286 6.573072 3.945369 5.962498 48 H 4.611296 3.468071 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443612 0.000000 9 N 9.191986 11.285798 7.632634 0.000000 10 C 1.321785 1.358185 5.746824 9.971514 0.000000 11 C 2.203600 1.322266 5.675263 11.354408 2.087132 12 C 2.434560 3.603242 3.376420 10.049537 3.473545 13 C 3.298534 4.421953 2.970837 10.012506 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743408 6.944873 3.172309 10.365027 6.792022 16 C 4.715934 6.436308 1.304995 8.894183 5.989419 17 C 6.035500 8.042899 2.306719 7.760582 7.351301 18 C 5.249692 7.376251 1.378657 6.862565 6.556950 19 C 8.258419 10.409532 6.486787 1.163181 9.122565 20 C 5.640063 7.879839 2.462896 5.393198 6.865537 21 C 6.551574 8.803858 3.732640 4.832384 7.731845 22 C 7.276982 9.528781 4.877846 3.510262 8.350380 23 C 7.204016 9.418906 5.089920 2.592233 8.186517 24 C 6.382749 8.558251 4.252102 3.510965 7.368857 25 C 5.549534 7.751149 2.871181 4.833634 6.668362 26 C 4.025739 4.383102 4.427475 11.346581 4.661251 27 C 4.400382 4.501912 5.182644 11.510867 4.789632 28 C 5.486600 5.080457 6.532143 12.823985 5.637980 29 C 6.179177 5.532200 7.208577 13.916881 6.309567 30 C 5.919122 5.431476 6.690827 13.791370 6.212096 31 C 4.911344 4.876137 5.366191 12.572852 5.437264 32 H 2.101011 2.151116 6.367355 9.677912 1.081925 33 H 3.232455 2.149208 6.169132 12.297770 3.147015 34 H 3.259035 5.052410 1.909167 8.164058 4.405580 35 H 5.086672 6.132217 3.322114 10.948005 6.144752 36 H 6.905432 8.931126 3.350740 7.717313 8.204702 37 H 6.918019 9.122060 4.073493 5.635883 8.121052 38 H 8.106614 10.337678 5.835989 3.492965 9.147539 39 H 6.643683 8.709167 4.891972 3.494596 7.511369 40 H 5.140484 7.238525 2.525342 5.647573 6.237518 41 H 4.191264 4.574254 4.924600 10.701387 4.596522 42 H 7.127212 6.259259 8.281616 14.917957 7.135525 43 H 6.715941 6.098101 7.452817 14.705649 6.979594 44 H 3.262333 3.955779 4.086568 10.979603 4.118018 45 H 2.523955 4.187081 2.766764 9.224328 3.751692 46 H 5.647106 6.983154 2.990330 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087270 6.954634 4.179378 11.327153 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524002 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969518 2.522641 1.504326 2.481264 17 C 7.214220 4.789518 4.817902 3.915590 4.672661 18 C 6.679913 4.387726 4.270431 3.670836 4.346816 19 C 10.391927 8.972295 8.928729 8.920190 9.263473 20 C 7.398478 5.368948 5.283189 4.933639 5.478400 21 C 8.385243 6.411792 6.528675 6.146393 6.769188 22 C 9.267068 7.491982 7.595339 7.344705 7.885270 23 C 9.273077 7.683510 7.629576 7.543539 7.934340 24 C 8.390475 6.839745 6.598442 6.599148 6.872935 25 C 7.412208 5.641173 5.343157 5.237149 5.562522 26 C 3.318751 2.518393 1.525001 2.538000 2.998040 27 C 3.750026 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729557 3.809677 4.770186 4.655597 29 C 4.715142 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400057 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220391 6.637049 7.642809 33 H 1.081057 2.859019 3.599930 4.874423 5.924536 34 H 4.410039 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131563 5.747473 5.877198 4.951753 5.671777 37 H 8.624437 6.564691 6.820886 6.312934 7.046941 38 H 10.102333 8.352766 8.556910 8.275473 8.863716 39 H 8.643031 7.296960 6.939634 7.074879 7.214818 40 H 6.866475 5.154994 4.627421 4.613631 4.791176 41 H 4.043570 3.828276 2.726058 3.862698 3.817681 42 H 5.547870 6.138120 5.438361 6.176545 6.057201 43 H 5.015764 5.080938 4.701113 5.099687 5.347009 44 H 2.718228 1.091119 2.189606 2.811995 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089401 4.226982 2.788240 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486884 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291531 6.763581 27 C 4.872210 7.236516 6.551006 10.521232 7.366522 28 C 6.127007 8.529815 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731898 9.097777 31 C 4.534173 6.862469 6.616148 11.492463 7.770220 32 H 6.775220 7.952564 7.069773 8.922588 7.168510 33 H 5.731832 7.624304 7.225369 11.305264 8.091918 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940668 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408586 40 H 3.784229 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131445 6.270167 9.754733 6.898843 42 H 7.643389 10.059171 9.630045 13.925763 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876387 44 H 3.380709 5.140482 5.009550 9.886029 6.131314 45 H 2.556097 3.926746 3.539923 8.133367 4.485719 46 H 2.767021 4.796520 4.187922 8.574011 5.084248 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036863 9.077972 9.032040 7.923385 6.713091 27 C 8.699042 9.606436 9.360526 8.138307 7.054111 28 C 10.082302 10.989705 10.719049 9.474680 8.415068 29 C 10.847265 11.854344 11.709782 10.519747 9.378711 30 C 10.332479 11.439680 11.458105 10.362621 9.132400 31 C 8.979025 10.110195 10.190366 9.147518 7.885497 32 H 7.943639 8.395270 8.128066 7.365102 6.854921 33 H 9.105233 10.071977 10.136107 9.237143 8.178838 34 H 5.104345 5.999792 5.847218 4.730697 3.536779 35 H 6.804391 8.074367 8.403291 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041554 8.664539 7.390555 6.407677 42 H 11.924360 12.920350 12.746738 11.536009 10.416949 43 H 11.065015 12.224413 12.325614 11.275709 10.012778 44 H 7.095796 8.254534 8.567899 7.791595 6.555209 45 H 5.426044 6.526876 6.826051 6.107597 4.917588 46 H 6.441028 7.428549 7.307740 6.150729 4.920193 47 H 6.779449 7.936119 8.091526 7.126714 5.814426 48 H 7.832110 8.935127 8.935181 7.822339 6.540124 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629884 5.619041 6.440044 7.202215 7.211410 33 H 3.172095 3.703069 4.116902 4.106678 3.623234 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059574 4.106498 36 H 7.302219 8.312807 9.601027 10.033282 9.220303 37 H 8.340928 9.144499 10.515090 11.166598 10.527330 38 H 10.056274 10.630391 12.016011 12.851370 12.390596 39 H 8.145712 8.175647 9.457367 10.594641 10.579492 40 H 5.894203 6.118589 7.456575 8.468931 8.314553 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994404 4.058952 45 H 3.462985 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653529 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192166 3.926551 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474603 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036653 4.986989 0.000000 35 H 2.835091 7.123748 4.777166 3.475619 0.000000 36 H 7.860574 8.756951 8.545820 5.217596 5.207686 37 H 9.150199 8.398918 9.278537 5.632672 6.818055 38 H 11.044901 9.150104 10.910374 7.023264 8.942720 39 H 9.441993 7.419348 9.515385 5.019764 8.084182 40 H 7.127350 6.491124 7.595174 2.753102 5.630436 41 H 3.369629 5.282281 4.264291 3.172367 4.523661 42 H 3.390745 7.983842 4.873779 6.933488 6.066398 43 H 2.136478 7.999715 4.121408 6.557029 4.578821 44 H 2.812320 5.156042 2.675531 3.644546 2.557505 45 H 4.109068 4.601950 3.786088 2.558157 3.022578 46 H 4.247108 7.425421 6.268202 2.647000 3.063004 47 H 4.426437 8.600798 6.839905 3.875614 2.512435 48 H 3.062674 7.887858 5.748539 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312342 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763966 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804973 10.087234 7.326275 5.427392 42 H 11.096039 12.249660 13.922750 11.569316 9.486837 43 H 9.734049 11.176882 13.144225 11.544616 9.236362 44 H 6.031446 7.107667 9.061863 8.306692 6.113742 45 H 4.832176 5.528379 7.345177 6.678919 4.606652 46 H 5.807448 6.876701 8.453537 6.377385 4.041535 47 H 5.372302 6.965115 8.864937 7.545348 5.158012 48 H 6.703054 8.112083 9.924218 8.087378 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994784 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824393 48 H 3.557190 5.128729 4.539436 4.414293 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845362042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000028 0.000004 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1350 736. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000061 0.000000638 0.000000234 2 9 0.000000382 0.000001022 0.000000660 3 9 -0.000000332 0.000000408 -0.000000080 4 8 -0.000000108 -0.000000087 0.000000103 5 7 0.000000567 -0.000000159 0.000000580 6 7 0.000000640 -0.000000549 0.000000079 7 7 0.000001136 -0.000000463 0.000000687 8 7 -0.000000120 0.000000047 -0.000000105 9 7 -0.000000395 -0.000002008 -0.000001065 10 6 0.000000888 -0.000000556 0.000000221 11 6 0.000000835 -0.000000213 0.000000327 12 6 0.000000393 0.000000249 0.000000410 13 6 -0.000000025 0.000000223 0.000000125 14 6 -0.000000129 0.000000672 0.000000127 15 6 -0.000000589 0.000000771 -0.000000111 16 6 -0.000000185 0.000000461 0.000000108 17 6 -0.000000072 0.000000169 0.000000107 18 6 -0.000000172 -0.000000079 -0.000000211 19 6 -0.000000462 -0.000001626 -0.000001004 20 6 -0.000000195 -0.000000514 -0.000000351 21 6 -0.000000084 -0.000000695 -0.000000231 22 6 -0.000000169 -0.000001055 -0.000000483 23 6 -0.000000245 -0.000001307 -0.000000750 24 6 -0.000000378 -0.000001126 -0.000000681 25 6 -0.000000370 -0.000000694 -0.000000586 26 6 -0.000000059 0.000000571 0.000000127 27 6 -0.000000186 0.000000398 0.000000050 28 6 -0.000000184 0.000000577 0.000000107 29 6 -0.000000078 0.000000917 0.000000326 30 6 0.000000095 0.000001093 0.000000536 31 6 0.000000151 0.000000859 0.000000516 32 1 0.000000888 -0.000001050 0.000000207 33 1 0.000000804 0.000000235 0.000000606 34 1 -0.000000167 -0.000000055 -0.000000241 35 1 -0.000000000 0.000000868 0.000000338 36 1 -0.000000035 0.000000195 0.000000057 37 1 0.000000077 -0.000000539 -0.000000162 38 1 -0.000000043 -0.000001199 -0.000000519 39 1 -0.000000593 -0.000001256 -0.000000920 40 1 -0.000000470 -0.000000585 -0.000000547 41 1 -0.000000295 0.000000121 -0.000000161 42 1 -0.000000088 0.000001087 0.000000356 43 1 0.000000224 0.000001368 0.000000692 44 1 0.000000600 0.000000431 0.000000585 45 1 0.000000483 -0.000000009 0.000000294 46 1 -0.000000707 0.000000517 -0.000000260 47 1 -0.000000689 0.000000985 -0.000000077 48 1 -0.000000597 0.000000941 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 RMS 0.000000586 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 0.000000042 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 2.50D-11 DEPred=-1.77D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.61798135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 -0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 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0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.668350D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979009 6.698545 2 9 0 -1.994854 10.816559 2.790160 3 9 0 2.389846 9.347509 -0.042774 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111224 11.213432 5.091374 6 7 0 2.123735 10.940273 5.942257 7 7 0 2.684235 12.647486 4.567207 8 7 0 -0.489078 7.380169 6.492153 9 7 0 3.766022 4.200585 11.973165 10 6 0 3.039606 11.825009 5.587946 11 6 0 1.462992 12.228894 4.281316 12 6 0 -0.109882 10.438927 5.113590 13 6 0 -0.053388 9.196323 4.181820 14 6 0 -1.352374 8.343996 4.379156 15 6 0 -1.368981 7.118757 3.455546 16 6 0 -1.474970 7.895325 5.809772 17 6 0 -2.183590 7.277623 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981160 4.682672 11.262832 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110440 6.363672 10.063706 22 6 0 0.820122 5.787956 10.913042 23 6 0 2.016452 5.274529 10.390344 24 6 0 2.266087 5.346445 9.012747 25 6 0 1.325734 5.921563 8.172211 26 6 0 0.070942 9.646302 2.730031 27 6 0 1.187488 9.285898 1.973621 28 6 0 1.301707 9.710965 0.658682 29 6 0 0.337321 10.494430 0.043740 30 6 0 -0.781233 10.861122 0.785597 31 6 0 -0.893299 10.436210 2.099747 32 1 0 3.996162 11.881734 6.090286 33 1 0 0.807179 12.628756 3.520589 34 1 0 0.900366 7.982367 5.329520 35 1 0 -2.211015 8.978554 4.143421 36 1 0 -2.733788 7.069897 8.960446 37 1 0 -1.020544 6.777215 10.485570 38 1 0 0.630985 5.740813 11.980028 39 1 0 3.191157 4.949477 8.608511 40 1 0 1.514325 5.970449 7.105668 41 1 0 1.960581 8.673583 2.420551 42 1 0 0.460200 10.807768 -0.986859 43 1 0 -1.568155 11.472148 0.357351 44 1 0 -0.941383 11.088193 4.835020 45 1 0 -0.252768 10.114987 6.145848 46 1 0 -0.488808 6.497083 3.635189 47 1 0 -2.263941 6.518205 3.637248 48 1 0 -1.370873 7.426657 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926375 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246522 4.795454 0.000000 5 N 5.446428 3.885976 5.610350 2.851489 0.000000 6 N 5.936382 5.187850 6.199057 3.087220 1.350480 7 N 7.632560 5.329546 5.677010 4.513081 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383726 9 N 9.349360 12.699858 13.144104 9.012922 10.177771 10 C 7.217035 5.847253 6.185887 4.073112 2.083091 11 C 6.596622 4.021807 5.278181 3.824262 1.345771 12 C 4.088695 3.015634 5.833346 2.422624 1.446184 13 C 4.036798 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715605 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345604 9.526643 4.978048 5.926463 18 C 2.543279 6.358555 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978234 9.177928 20 C 3.982950 7.642466 9.473313 4.750202 6.058730 21 C 4.699424 8.734054 10.830312 6.072834 7.052426 22 C 6.073968 9.959525 11.626020 6.959853 7.963186 23 C 6.764816 10.225824 11.206183 6.764761 8.010561 24 C 6.297196 9.316564 9.900822 5.608235 7.150693 25 C 4.981853 7.997110 8.964118 4.470305 6.127108 26 C 5.267685 2.375001 3.626988 2.359588 3.018944 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595266 4.078340 1.344689 4.035677 4.684277 29 C 7.843591 3.617407 2.352822 4.949387 5.156986 30 C 6.931107 2.343744 3.610120 4.799675 4.716485 31 C 5.610748 1.354533 4.068748 3.687878 3.684022 32 H 8.004060 6.922261 6.827662 4.796022 3.125272 33 H 6.778798 3.415987 5.095976 4.316981 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246684 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256440 10.606465 6.041848 6.850015 37 H 4.423623 8.745565 11.361478 6.575298 7.302178 38 H 6.770360 10.821825 12.674763 7.980904 8.811001 39 H 7.122470 9.755541 9.738045 5.796375 7.478871 40 H 4.926282 7.377176 7.954325 3.623156 5.631051 41 H 6.561192 4.513804 2.589675 2.250744 3.782266 42 H 8.877062 4.504802 2.597535 5.993740 6.126444 43 H 7.373271 2.555470 4.509985 5.769251 5.445822 44 H 4.151687 2.316255 6.157917 3.361806 2.072340 45 H 3.496627 3.845479 6.772849 2.721918 2.044253 46 H 4.208789 4.651895 5.471653 2.629845 5.188884 47 H 3.463752 4.389284 6.573070 3.945371 5.962497 48 H 4.611292 3.468070 4.882076 3.364861 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450114 6.443599 0.000000 9 N 9.191972 11.285771 7.632635 0.000000 10 C 1.321785 1.358185 5.746808 9.971487 0.000000 11 C 2.203600 1.322266 5.675254 11.354393 2.087132 12 C 2.434559 3.603242 3.376422 10.049543 3.473545 13 C 3.298540 4.421949 2.970838 10.012510 4.295788 14 C 4.611645 5.903355 2.477701 10.051607 5.733072 15 C 5.743412 6.944869 3.172310 10.365029 6.792024 16 C 4.715923 6.436302 1.304995 8.894184 5.989409 17 C 6.035487 8.042898 2.306719 7.760583 7.351289 18 C 5.249679 7.376242 1.378657 6.862566 6.556934 19 C 8.258405 10.409506 6.486788 1.163181 9.122539 20 C 5.640049 7.879824 2.462897 5.393198 6.865517 21 C 6.551577 8.803865 3.732643 4.832384 7.731845 22 C 7.276983 9.528783 4.877848 3.510261 8.350375 23 C 7.204002 9.418883 5.089921 2.592233 8.186493 24 C 6.382717 8.558205 4.252101 3.510965 7.368812 25 C 5.549500 7.751105 2.871180 4.833634 6.668318 26 C 4.025756 4.383106 4.427476 11.346584 4.661267 27 C 4.400407 4.501912 5.182645 11.510870 4.789652 28 C 5.486629 5.080464 6.532144 12.823988 5.638007 29 C 6.179203 5.532216 7.208577 13.916884 6.309596 30 C 5.919142 5.431495 6.690828 13.791373 6.212121 31 C 4.911360 4.876151 5.366192 12.572855 5.437282 32 H 2.101011 2.151116 6.367336 9.677876 1.081925 33 H 3.232455 2.149209 6.169127 12.297758 3.147015 34 H 3.259031 5.052390 1.909166 8.164060 4.405568 35 H 5.086670 6.132221 3.322114 10.948007 6.144753 36 H 6.905418 8.931127 3.350740 7.717315 8.204689 37 H 6.918037 9.122088 4.073498 5.635882 8.121069 38 H 8.106625 10.337693 5.835992 3.492965 9.147547 39 H 6.643639 8.709102 4.891969 3.494597 7.511307 40 H 5.140433 7.238460 2.525338 5.647573 6.237454 41 H 4.191290 4.574245 4.924601 10.701391 4.596539 42 H 7.127240 6.259276 8.281617 14.917961 7.135557 43 H 6.715959 6.098124 7.452817 14.705652 6.979620 44 H 3.262330 3.955784 4.086577 10.979613 4.118018 45 H 2.523948 4.187082 2.766766 9.224339 3.751688 46 H 5.647112 6.983145 2.990331 9.638429 6.682047 47 H 6.642247 7.932046 3.470389 10.546058 7.752097 48 H 6.087279 6.954633 4.179379 11.327155 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214226 4.789526 4.817904 3.915590 4.672657 18 C 6.679912 4.387733 4.270434 3.670837 4.346815 19 C 10.391913 8.972301 8.928732 8.920191 9.263474 20 C 7.398472 5.368955 5.283192 4.933640 5.478400 21 C 8.385258 6.411814 6.528687 6.146397 6.769185 22 C 9.267079 7.492001 7.595349 7.344709 7.885268 23 C 9.273065 7.683517 7.629579 7.543541 7.934341 24 C 8.390441 6.839739 6.598438 6.599147 6.872940 25 C 7.412175 5.641165 5.343150 5.237148 5.562527 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750011 3.587764 2.534549 3.622800 3.664442 28 C 4.414687 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373488 4.400055 3.851707 4.424454 4.634584 31 C 3.677644 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220396 6.637047 7.642812 33 H 1.081057 2.859021 3.599916 4.874420 5.924524 34 H 4.410020 2.664942 1.923682 2.471600 3.067171 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131572 5.747482 5.877201 4.951752 5.671773 37 H 8.624472 6.564725 6.820904 6.312940 7.046936 38 H 10.102356 8.352792 8.556925 8.275478 8.863712 39 H 8.642979 7.296945 6.939623 7.074877 7.214824 40 H 6.866421 5.154971 4.627405 4.613627 4.791186 41 H 4.043548 3.828279 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057199 43 H 5.015776 5.080936 4.701112 5.099686 5.347007 44 H 2.718236 1.091119 2.189607 2.812000 4.224004 45 H 3.299836 1.091289 2.177408 2.732534 4.178643 46 H 6.089389 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241325 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979282 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756493 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366525 28 C 6.127007 8.529816 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224133 7.968031 12.731901 9.097779 31 C 4.534173 6.862471 6.616150 11.492465 7.770222 32 H 6.775207 7.952545 7.069751 8.922553 7.168483 33 H 5.731834 7.624320 7.225374 11.305253 8.091918 34 H 2.424962 4.174892 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888303 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059172 9.630046 13.925766 10.617331 43 H 6.521597 8.786906 8.671810 13.628013 9.876390 44 H 3.380719 5.140499 5.009564 9.886041 6.131328 45 H 2.556095 3.926752 3.539930 8.133379 4.485730 46 H 2.767021 4.796516 4.187920 8.574013 5.084248 47 H 2.690501 4.482190 4.395345 9.435560 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036874 9.077982 9.032043 7.923380 6.713085 27 C 8.699052 9.606446 9.360529 8.138302 7.054104 28 C 10.082312 10.989714 10.719052 9.474675 8.415062 29 C 10.847275 11.854354 11.709785 10.519742 9.378706 30 C 10.332489 11.439689 11.458108 10.362616 9.132395 31 C 8.979036 10.110205 10.190368 9.147513 7.885491 32 H 7.943630 8.395257 8.128032 7.365048 6.854869 33 H 9.105255 10.071994 10.136100 9.237113 8.178809 34 H 5.104354 5.999800 5.847220 4.730691 3.536771 35 H 6.804396 8.074371 8.403293 7.546323 6.171300 36 H 2.932216 4.252796 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248796 9.041564 8.664542 7.390550 6.407670 42 H 11.924370 12.920359 12.746741 11.536004 10.416944 43 H 11.065025 12.224422 12.325617 11.275705 10.012773 44 H 7.095824 8.254559 8.567911 7.791593 6.555206 45 H 5.426069 6.526899 6.826063 6.107596 4.917583 46 H 6.441024 7.428546 7.307741 6.150735 4.920199 47 H 6.779440 7.936112 8.091527 7.126722 5.814434 48 H 7.832108 8.935126 8.935182 7.822343 6.540128 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629904 5.619070 6.440082 7.202253 7.211441 33 H 3.172074 3.703032 4.116865 4.106653 3.623225 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106498 36 H 7.302221 8.312809 9.601028 10.033283 9.220304 37 H 8.340946 9.144516 10.515107 11.166615 10.527347 38 H 10.056288 10.630405 12.016025 12.851384 12.390610 39 H 8.145700 8.175635 9.457356 10.594630 10.579481 40 H 5.894188 6.118573 7.456561 8.468918 8.314540 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995993 4.936599 4.994397 4.058945 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324186 3.653528 4.732291 5.436890 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474625 0.000000 33 H 3.117318 4.163052 0.000000 34 H 4.435089 5.036644 4.986967 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860576 8.756930 8.545840 5.217595 5.207685 37 H 9.150216 8.398927 9.278580 5.632685 6.818062 38 H 11.044915 9.150103 10.910403 7.023275 8.942725 39 H 9.441982 7.419278 9.515336 5.019754 8.084179 40 H 7.127336 6.491056 7.595123 2.753082 5.630432 41 H 3.369629 5.282308 4.264249 3.172370 4.523660 42 H 3.390745 7.983884 4.873755 6.933489 6.066398 43 H 2.136478 7.999745 4.121411 6.557029 4.578821 44 H 2.812314 5.156040 2.675543 3.644547 2.557509 45 H 4.109063 4.601945 3.786094 2.558159 3.022569 46 H 4.247107 7.425423 6.268183 2.647003 3.063004 47 H 4.426435 8.600798 6.839898 3.875615 2.512435 48 H 3.062673 7.887869 5.748526 3.742694 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312330 0.000000 38 H 4.712328 2.456640 0.000000 39 H 6.302778 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804990 10.087247 7.326263 5.427375 42 H 11.096040 12.249677 13.922764 11.569305 9.486824 43 H 9.734051 11.176899 13.144239 11.544606 9.236349 44 H 6.031463 7.107708 9.061895 8.306681 6.113726 45 H 4.832182 5.528416 7.345207 6.678909 4.606632 46 H 5.807444 6.876695 8.453532 6.377394 4.041548 47 H 5.372295 6.965101 8.864926 7.545360 5.158029 48 H 6.703050 8.112080 9.924215 8.087384 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481227 5.994777 4.537596 0.000000 45 H 4.566662 7.201651 6.089239 1.771889 0.000000 46 H 3.494567 6.391083 6.054789 4.766834 4.410028 47 H 4.896181 6.870491 5.981921 4.905976 4.824389 48 H 3.557189 5.128727 4.539435 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845301452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000019 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 40. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3594 1032. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000052 0.000000622 0.000000255 2 9 0.000000246 0.000001079 0.000000610 3 9 -0.000000388 0.000000428 -0.000000060 4 8 -0.000000130 0.000000043 -0.000000268 5 7 0.000000718 -0.000000057 0.000000195 6 7 0.000000712 -0.000000592 0.000000396 7 7 0.000000749 -0.000000478 0.000000306 8 7 -0.000000198 0.000000009 -0.000000103 9 7 -0.000000438 -0.000001989 -0.000001109 10 6 0.000000846 -0.000000789 0.000000302 11 6 0.000000839 0.000000055 0.000000619 12 6 0.000000475 0.000000116 0.000000343 13 6 0.000000072 0.000000376 0.000000182 14 6 -0.000000180 0.000000571 0.000000148 15 6 -0.000000554 0.000000782 -0.000000025 16 6 -0.000000141 0.000000371 0.000000053 17 6 -0.000000016 0.000000227 -0.000000017 18 6 -0.000000122 -0.000000103 -0.000000056 19 6 -0.000000352 -0.000001683 -0.000000908 20 6 -0.000000197 -0.000000484 -0.000000344 21 6 -0.000000057 -0.000000664 -0.000000386 22 6 -0.000000101 -0.000001061 -0.000000545 23 6 -0.000000363 -0.000001255 -0.000000721 24 6 -0.000000490 -0.000001089 -0.000000779 25 6 -0.000000393 -0.000000739 -0.000000514 26 6 0.000000063 0.000000504 0.000000307 27 6 -0.000000151 0.000000364 0.000000044 28 6 -0.000000198 0.000000582 0.000000087 29 6 -0.000000043 0.000000932 0.000000357 30 6 0.000000127 0.000001082 0.000000500 31 6 0.000000127 0.000000921 0.000000401 32 1 0.000000962 -0.000001047 0.000000205 33 1 0.000000889 0.000000180 0.000000720 34 1 -0.000000133 -0.000000184 -0.000000075 35 1 -0.000000038 0.000000875 0.000000353 36 1 0.000000005 0.000000175 0.000000080 37 1 0.000000072 -0.000000498 -0.000000154 38 1 -0.000000027 -0.000001186 -0.000000505 39 1 -0.000000587 -0.000001281 -0.000000904 40 1 -0.000000488 -0.000000587 -0.000000571 41 1 -0.000000261 0.000000091 -0.000000123 42 1 -0.000000085 0.000001064 0.000000397 43 1 0.000000223 0.000001355 0.000000712 44 1 0.000000586 0.000000431 0.000000571 45 1 0.000000480 0.000000062 0.000000367 46 1 -0.000000704 0.000000527 -0.000000264 47 1 -0.000000707 0.000000970 -0.000000073 48 1 -0.000000596 0.000000974 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001989 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000040 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -2.09D-11 DEPred=-8.67D-12 R= 2.41D+00 Trust test= 2.41D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-2.32992390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.928761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979009 6.698544 2 9 0 -1.994852 10.816557 2.790160 3 9 0 2.389857 9.347516 -0.042766 4 8 0 1.083861 8.428605 4.478996 5 7 0 1.111219 11.213435 5.091373 6 7 0 2.123745 10.940271 5.942236 7 7 0 2.684209 12.647510 4.567203 8 7 0 -0.489079 7.380162 6.492151 9 7 0 3.766017 4.200578 11.973165 10 6 0 3.039604 11.825020 5.587923 11 6 0 1.462965 12.228913 4.281325 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474970 7.895319 5.809770 17 6 0 -2.183590 7.277625 8.053904 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981156 4.682667 11.262832 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110430 6.363695 10.063709 22 6 0 0.820131 5.787978 10.913045 23 6 0 2.016448 5.274525 10.390344 24 6 0 2.266072 5.346416 9.012744 25 6 0 1.325721 5.921535 8.172208 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187494 9.285900 1.973626 28 6 0 1.301715 9.710969 0.658688 29 6 0 0.337330 10.494434 0.043745 30 6 0 -0.781226 10.861124 0.785600 31 6 0 -0.893295 10.436210 2.099749 32 1 0 3.996168 11.881745 6.090248 33 1 0 0.807136 12.628781 3.520616 34 1 0 0.900369 7.982360 5.329519 35 1 0 -2.211013 8.978548 4.143419 36 1 0 -2.733786 7.069901 8.960447 37 1 0 -1.020523 6.777260 10.485574 38 1 0 0.631004 5.740855 11.980033 39 1 0 3.191132 4.949427 8.608506 40 1 0 1.514302 5.970402 7.105662 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460211 10.807774 -0.986853 43 1 0 -1.568148 11.472149 0.357354 44 1 0 -0.941387 11.088182 4.835031 45 1 0 -0.252760 10.114978 6.145854 46 1 0 -0.488802 6.497080 3.635188 47 1 0 -2.263935 6.518200 3.637243 48 1 0 -1.370866 7.426654 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446426 3.885970 5.610343 2.851496 0.000000 6 N 5.936393 5.187844 6.199026 3.087215 1.350480 7 N 7.632557 5.329529 5.677008 4.513099 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383732 9 N 9.349359 12.699857 13.144101 9.012921 10.177778 10 C 7.217041 5.847240 6.185859 4.073117 2.083091 11 C 6.596612 4.021793 5.278195 3.824283 1.345771 12 C 4.088689 3.015638 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882564 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715609 3.808965 5.597711 2.963035 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345601 9.526643 4.978048 5.926462 18 C 2.543279 6.358553 8.776419 4.073327 5.346278 19 C 8.189045 11.583239 12.244468 7.978234 9.177936 20 C 3.982950 7.642465 9.473311 4.750201 6.058734 21 C 4.699424 8.734044 10.830302 6.072825 7.052413 22 C 6.073968 9.959517 11.626011 6.959845 7.963176 23 C 6.764815 10.225822 11.206180 6.764760 8.010567 24 C 6.297195 9.316569 9.900827 5.608242 7.150716 25 C 4.981852 7.997117 8.964124 4.470314 6.127133 26 C 5.267684 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949385 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716476 31 C 5.610747 1.354533 4.068748 3.687877 3.684014 32 H 8.004073 6.922248 6.827622 4.796023 3.125272 33 H 6.778779 3.415971 5.096018 4.317007 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606464 6.041847 6.850012 37 H 4.423624 8.745549 11.361463 6.575284 7.302148 38 H 6.770361 10.821813 12.674749 7.980893 8.810981 39 H 7.122469 9.755552 9.738056 5.796389 7.478908 40 H 4.926279 7.377190 7.954339 3.623177 5.631094 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126434 43 H 7.373270 2.555470 4.509985 5.769250 5.445812 44 H 4.151671 2.316261 6.157922 3.361807 2.072339 45 H 3.496626 3.845488 6.772845 2.721916 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389286 6.573072 3.945369 5.962498 48 H 4.611296 3.468071 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443612 0.000000 9 N 9.191987 11.285799 7.632635 0.000000 10 C 1.321785 1.358185 5.746824 9.971515 0.000000 11 C 2.203600 1.322266 5.675263 11.354409 2.087132 12 C 2.434560 3.603242 3.376420 10.049538 3.473545 13 C 3.298534 4.421953 2.970837 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172308 10.365027 6.792023 16 C 4.715933 6.436308 1.304995 8.894183 5.989419 17 C 6.035499 8.042899 2.306719 7.760582 7.351300 18 C 5.249692 7.376251 1.378657 6.862565 6.556950 19 C 8.258421 10.409533 6.486787 1.163181 9.122566 20 C 5.640063 7.879839 2.462896 5.393198 6.865537 21 C 6.551574 8.803859 3.732641 4.832384 7.731846 22 C 7.276983 9.528782 4.877846 3.510262 8.350381 23 C 7.204017 9.418906 5.089920 2.592233 8.186518 24 C 6.382750 8.558251 4.252102 3.510965 7.368857 25 C 5.549534 7.751148 2.871181 4.833634 6.668363 26 C 4.025739 4.383102 4.427475 11.346582 4.661252 27 C 4.400383 4.501913 5.182644 11.510867 4.789633 28 C 5.486601 5.080458 6.532143 12.823985 5.637981 29 C 6.179178 5.532201 7.208577 13.916881 6.309568 30 C 5.919122 5.431476 6.690827 13.791370 6.212096 31 C 4.911345 4.876137 5.366191 12.572853 5.437264 32 H 2.101011 2.151116 6.367355 9.677913 1.081925 33 H 3.232455 2.149209 6.169132 12.297771 3.147015 34 H 3.259035 5.052410 1.909167 8.164058 4.405580 35 H 5.086672 6.132217 3.322114 10.948006 6.144752 36 H 6.905431 8.931126 3.350740 7.717313 8.204701 37 H 6.918020 9.122061 4.073494 5.635883 8.121053 38 H 8.106615 10.337679 5.835989 3.492965 9.147540 39 H 6.643683 8.709167 4.891972 3.494596 7.511369 40 H 5.140484 7.238524 2.525342 5.647573 6.237518 41 H 4.191266 4.574254 4.924600 10.701387 4.596524 42 H 7.127213 6.259259 8.281616 14.917957 7.135526 43 H 6.715942 6.098101 7.452817 14.705649 6.979595 44 H 3.262333 3.955779 4.086568 10.979604 4.118018 45 H 2.523954 4.187081 2.766764 9.224329 3.751692 46 H 5.647107 6.983154 2.990329 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087270 6.954634 4.179377 11.327152 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969518 2.522640 1.504326 2.481264 17 C 7.214220 4.789517 4.817901 3.915590 4.672661 18 C 6.679914 4.387727 4.270431 3.670836 4.346816 19 C 10.391928 8.972296 8.928729 8.920190 9.263472 20 C 7.398478 5.368948 5.283189 4.933639 5.478400 21 C 8.385244 6.411793 6.528676 6.146394 6.769188 22 C 9.267070 7.491983 7.595339 7.344705 7.885270 23 C 9.273078 7.683511 7.629576 7.543539 7.934339 24 C 8.390475 6.839746 6.598443 6.599148 6.872935 25 C 7.412208 5.641174 5.343157 5.237149 5.562522 26 C 3.318750 2.518393 1.525001 2.538000 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729557 3.809677 4.770186 4.655597 29 C 4.715141 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400056 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220392 6.637049 7.642809 33 H 1.081057 2.859019 3.599929 4.874422 5.924535 34 H 4.410039 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131563 5.747473 5.877198 4.951753 5.671777 37 H 8.624438 6.564693 6.820886 6.312934 7.046940 38 H 10.102335 8.352767 8.556911 8.275474 8.863716 39 H 8.643031 7.296961 6.939634 7.074879 7.214817 40 H 6.866475 5.154994 4.627421 4.613631 4.791176 41 H 4.043569 3.828277 2.726058 3.862697 3.817681 42 H 5.547869 6.138120 5.438361 6.176545 6.057201 43 H 5.015764 5.080938 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732539 4.178645 46 H 6.089401 4.226982 2.788241 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486885 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291532 6.763581 27 C 4.872210 7.236515 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731898 9.097777 31 C 4.534173 6.862469 6.616148 11.492463 7.770220 32 H 6.775220 7.952563 7.069773 8.922589 7.168510 33 H 5.731832 7.624304 7.225369 11.305265 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408586 40 H 3.784229 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131444 6.270167 9.754733 6.898843 42 H 7.643389 10.059171 9.630045 13.925763 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380709 5.140482 5.009550 9.886030 6.131315 45 H 2.556097 3.926745 3.539923 8.133368 4.485720 46 H 2.767021 4.796520 4.187921 8.574010 5.084247 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077973 9.032041 7.923385 6.713091 27 C 8.699042 9.606436 9.360526 8.138307 7.054111 28 C 10.082302 10.989705 10.719049 9.474680 8.415068 29 C 10.847265 11.854345 11.709782 10.519747 9.378711 30 C 10.332480 11.439680 11.458105 10.362621 9.132400 31 C 8.979026 10.110196 10.190366 9.147518 7.885497 32 H 7.943639 8.395270 8.128066 7.365102 6.854921 33 H 9.105235 10.071979 10.136108 9.237143 8.178838 34 H 5.104346 5.999792 5.847218 4.730697 3.536779 35 H 6.804392 8.074368 8.403291 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041555 8.664539 7.390555 6.407677 42 H 11.924361 12.920350 12.746738 11.536008 10.416949 43 H 11.065015 12.224413 12.325614 11.275709 10.012778 44 H 7.095797 8.254535 8.567900 7.791595 6.555209 45 H 5.426045 6.526877 6.826052 6.107598 4.917588 46 H 6.441027 7.428548 7.307739 6.150729 4.920192 47 H 6.779448 7.936118 8.091526 7.126714 5.814426 48 H 7.832110 8.935127 8.935180 7.822339 6.540123 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629885 5.619042 6.440046 7.202217 7.211411 33 H 3.172094 3.703067 4.116900 4.106676 3.623233 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059574 4.106498 36 H 7.302219 8.312807 9.601027 10.033282 9.220303 37 H 8.340929 9.144500 10.515091 11.166599 10.527331 38 H 10.056274 10.630391 12.016011 12.851371 12.390597 39 H 8.145712 8.175646 9.457367 10.594641 10.579492 40 H 5.894203 6.118588 7.456575 8.468931 8.314553 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936605 4.994404 4.058953 45 H 3.462984 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653530 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192166 3.926551 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117322 4.163051 0.000000 34 H 4.435089 5.036654 4.986989 0.000000 35 H 2.835091 7.123749 4.777166 3.475619 0.000000 36 H 7.860573 8.756949 8.545820 5.217596 5.207686 37 H 9.150200 8.398919 9.278539 5.632672 6.818055 38 H 11.044902 9.150105 10.910376 7.023265 8.942721 39 H 9.441993 7.419349 9.515385 5.019764 8.084182 40 H 7.127350 6.491124 7.595173 2.753102 5.630436 41 H 3.369629 5.282283 4.264289 3.172367 4.523660 42 H 3.390745 7.983844 4.873777 6.933488 6.066398 43 H 2.136478 7.999716 4.121407 6.557029 4.578821 44 H 2.812320 5.156041 2.675531 3.644546 2.557505 45 H 4.109068 4.601950 3.786088 2.558157 3.022578 46 H 4.247108 7.425422 6.268201 2.647000 3.063004 47 H 4.426437 8.600799 6.839904 3.875614 2.512435 48 H 3.062674 7.887859 5.748539 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312341 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763967 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804974 10.087234 7.326275 5.427391 42 H 11.096039 12.249661 13.922750 11.569316 9.486837 43 H 9.734049 11.176883 13.144226 11.544616 9.236362 44 H 6.031445 7.107668 9.061864 8.306693 6.113742 45 H 4.832176 5.528380 7.345178 6.678919 4.606652 46 H 5.807448 6.876700 8.453537 6.377385 4.041535 47 H 5.372302 6.965115 8.864936 7.545347 5.158012 48 H 6.703054 8.112083 9.924217 8.087378 5.702733 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994784 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824393 48 H 3.557189 5.128729 4.539437 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845291065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000018 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3109. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3109. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1350 736. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000054 0.000000636 0.000000229 2 9 0.000000366 0.000001029 0.000000663 3 9 -0.000000340 0.000000412 -0.000000079 4 8 -0.000000127 -0.000000080 0.000000074 5 7 0.000000613 -0.000000103 0.000000485 6 7 0.000000645 -0.000000520 0.000000123 7 7 0.000001036 -0.000000389 0.000000503 8 7 -0.000000160 0.000000051 -0.000000110 9 7 -0.000000364 -0.000002031 -0.000001036 10 6 0.000000850 -0.000000704 0.000000338 11 6 0.000000847 -0.000000223 0.000000428 12 6 0.000000428 0.000000193 0.000000409 13 6 0.000000008 0.000000261 0.000000129 14 6 -0.000000128 0.000000660 0.000000146 15 6 -0.000000580 0.000000778 -0.000000105 16 6 -0.000000166 0.000000449 0.000000094 17 6 -0.000000069 0.000000172 0.000000095 18 6 -0.000000159 -0.000000087 -0.000000178 19 6 -0.000000656 -0.000001501 -0.000001185 20 6 -0.000000206 -0.000000502 -0.000000365 21 6 -0.000000062 -0.000000711 -0.000000204 22 6 -0.000000015 -0.000001123 -0.000000545 23 6 -0.000000199 -0.000001339 -0.000000678 24 6 -0.000000421 -0.000001127 -0.000000543 25 6 -0.000000320 -0.000000726 -0.000000560 26 6 -0.000000054 0.000000562 0.000000149 27 6 -0.000000180 0.000000395 0.000000041 28 6 -0.000000187 0.000000574 0.000000105 29 6 -0.000000069 0.000000921 0.000000319 30 6 0.000000093 0.000001094 0.000000534 31 6 0.000000155 0.000000861 0.000000497 32 1 0.000000911 -0.000001030 0.000000204 33 1 0.000000840 0.000000221 0.000000628 34 1 -0.000000168 -0.000000063 -0.000000221 35 1 -0.000000000 0.000000874 0.000000333 36 1 -0.000000031 0.000000187 0.000000069 37 1 0.000000056 -0.000000532 -0.000000166 38 1 -0.000000060 -0.000001196 -0.000000548 39 1 -0.000000614 -0.000001233 -0.000000924 40 1 -0.000000475 -0.000000570 -0.000000563 41 1 -0.000000294 0.000000122 -0.000000160 42 1 -0.000000088 0.000001083 0.000000362 43 1 0.000000225 0.000001366 0.000000694 44 1 0.000000589 0.000000441 0.000000575 45 1 0.000000475 0.000000005 0.000000298 46 1 -0.000000708 0.000000520 -0.000000261 47 1 -0.000000695 0.000000979 -0.000000076 48 1 -0.000000597 0.000000943 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002031 RMS 0.000000586 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 0.000000046 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 4.00D-11 DEPred=-7.93D-12 R=-5.05D+00 Trust test=-5.05D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.52305389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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 0.000024 0.000004 NO Predicted change in Energy=-1.292691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979011 6.698546 2 9 0 -1.994854 10.816560 2.790160 3 9 0 2.389844 9.347505 -0.042775 4 8 0 1.083859 8.428611 4.478997 5 7 0 1.111225 11.213433 5.091373 6 7 0 2.123734 10.940276 5.942260 7 7 0 2.684239 12.647483 4.567203 8 7 0 -0.489078 7.380171 6.492154 9 7 0 3.766022 4.200584 11.973164 10 6 0 3.039607 11.825009 5.587947 11 6 0 1.462997 12.228891 4.281311 12 6 0 -0.109882 10.438930 5.113589 13 6 0 -0.053388 9.196324 4.181820 14 6 0 -1.352374 8.343998 4.379157 15 6 0 -1.368983 7.118759 3.455547 16 6 0 -1.474970 7.895327 5.809773 17 6 0 -2.183590 7.277624 8.053905 18 6 0 -0.863878 7.030634 7.772016 19 6 0 2.981161 4.682671 11.262831 20 6 0 0.123825 6.434243 8.682001 21 6 0 -0.110444 6.363662 10.063706 22 6 0 0.820118 5.787946 10.913040 23 6 0 2.016452 5.274529 10.390344 24 6 0 2.266092 5.346454 9.012748 25 6 0 1.325739 5.921572 8.172213 26 6 0 0.070941 9.646302 2.730031 27 6 0 1.187487 9.285897 1.973621 28 6 0 1.301705 9.710962 0.658681 29 6 0 0.337320 10.494427 0.043739 30 6 0 -0.781234 10.861121 0.785596 31 6 0 -0.893299 10.436210 2.099746 32 1 0 3.996162 11.881735 6.090290 33 1 0 0.807186 12.628750 3.520581 34 1 0 0.900366 7.982369 5.329521 35 1 0 -2.211016 8.978556 4.143423 36 1 0 -2.733788 7.069897 8.960446 37 1 0 -1.020551 6.777198 10.485569 38 1 0 0.630977 5.740795 11.980026 39 1 0 3.191165 4.949493 8.608513 40 1 0 1.514332 5.970466 7.105671 41 1 0 1.960580 8.673581 2.420551 42 1 0 0.460198 10.807764 -0.986860 43 1 0 -1.568155 11.472146 0.357350 44 1 0 -0.941382 11.088196 4.835019 45 1 0 -0.252768 10.114990 6.145848 46 1 0 -0.488810 6.497085 3.635191 47 1 0 -2.263942 6.518207 3.637250 48 1 0 -1.370876 7.426659 2.407123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926377 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795454 0.000000 5 N 5.446430 3.885977 5.610350 2.851488 0.000000 6 N 5.936382 5.187852 6.199062 3.087222 1.350480 7 N 7.632562 5.329548 5.677008 4.513078 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383726 9 N 9.349360 12.699859 13.144103 9.012922 10.177772 10 C 7.217035 5.847255 6.185891 4.073112 2.083091 11 C 6.596625 4.021808 5.278177 3.824258 1.345771 12 C 4.088697 3.015634 5.833346 2.422623 1.446184 13 C 4.036798 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879175 2.439746 3.848406 15 C 3.715604 3.808962 5.597709 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345605 9.526643 4.978048 5.926466 18 C 2.543279 6.358556 8.776420 4.073327 5.346277 19 C 8.189046 11.583241 12.244470 7.978234 9.177930 20 C 3.982950 7.642467 9.473313 4.750202 6.058731 21 C 4.699424 8.734058 10.830314 6.072837 7.052435 22 C 6.073968 9.959529 11.626022 6.959856 7.963194 23 C 6.764816 10.225825 11.206182 6.764761 8.010562 24 C 6.297197 9.316562 9.900819 5.608232 7.150688 25 C 4.981853 7.997109 8.964115 4.470302 6.127102 26 C 5.267686 2.375001 3.626988 2.359588 3.018944 27 C 6.424919 3.624495 2.348469 2.650016 3.666278 28 C 7.595266 4.078340 1.344689 4.035678 4.684278 29 C 7.843591 3.617407 2.352822 4.949387 5.156987 30 C 6.931107 2.343744 3.610120 4.799675 4.716486 31 C 5.610749 1.354533 4.068748 3.687878 3.684023 32 H 8.004060 6.922263 6.827669 4.796023 3.125272 33 H 6.778802 3.415988 5.095967 4.316975 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246683 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256442 10.606465 6.041848 6.850018 37 H 4.423623 8.745573 11.361483 6.575304 7.302191 38 H 6.770360 10.821831 12.674766 7.980908 8.811012 39 H 7.122471 9.755537 9.738039 5.796370 7.478861 40 H 4.926283 7.377172 7.954319 3.623148 5.631038 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877063 4.504802 2.597535 5.993740 6.126445 43 H 7.373272 2.555470 4.509985 5.769251 5.445823 44 H 4.151690 2.316255 6.157917 3.361806 2.072341 45 H 3.496628 3.845479 6.772849 2.721918 2.044253 46 H 4.208787 4.651894 5.471652 2.629846 5.188884 47 H 3.463750 4.389284 6.573069 3.945371 5.962497 48 H 4.611291 3.468069 4.882075 3.364862 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450114 6.443597 0.000000 9 N 9.191973 11.285770 7.632635 0.000000 10 C 1.321785 1.358185 5.746807 9.971486 0.000000 11 C 2.203600 1.322266 5.675254 11.354393 2.087132 12 C 2.434559 3.603242 3.376423 10.049545 3.473545 13 C 3.298541 4.421948 2.970838 10.012510 4.295789 14 C 4.611646 5.903354 2.477701 10.051607 5.733072 15 C 5.743414 6.944867 3.172310 10.365028 6.792024 16 C 4.715923 6.436302 1.304995 8.894184 5.989408 17 C 6.035487 8.042900 2.306719 7.760583 7.351289 18 C 5.249679 7.376242 1.378657 6.862565 6.556934 19 C 8.258406 10.409506 6.486788 1.163181 9.122539 20 C 5.640049 7.879825 2.462897 5.393198 6.865517 21 C 6.551584 8.803874 3.732644 4.832383 7.731853 22 C 7.276990 9.528790 4.877849 3.510261 8.350382 23 C 7.204003 9.418883 5.089921 2.592233 8.186492 24 C 6.382712 8.558197 4.252100 3.510965 7.368804 25 C 5.549493 7.751096 2.871179 4.833633 6.668309 26 C 4.025759 4.383106 4.427476 11.346584 4.661269 27 C 4.400412 4.501911 5.182645 11.510870 4.789655 28 C 5.486633 5.080463 6.532144 12.823987 5.638011 29 C 6.179207 5.532216 7.208577 13.916883 6.309600 30 C 5.919145 5.431496 6.690828 13.791373 6.212124 31 C 4.911362 4.876152 5.366192 12.572855 5.437285 32 H 2.101011 2.151116 6.367334 9.677875 1.081925 33 H 3.232455 2.149209 6.169127 12.297758 3.147015 34 H 3.259032 5.052388 1.909166 8.164060 4.405567 35 H 5.086670 6.132221 3.322114 10.948006 6.144753 36 H 6.905418 8.931129 3.350740 7.717316 8.204690 37 H 6.918049 9.122103 4.073500 5.635882 8.121083 38 H 8.106636 10.337705 5.835993 3.492965 9.147559 39 H 6.643628 8.709087 4.891968 3.494597 7.511292 40 H 5.140419 7.238443 2.525337 5.647573 6.237438 41 H 4.191295 4.574242 4.924600 10.701390 4.596542 42 H 7.127244 6.259277 8.281617 14.917960 7.135561 43 H 6.715962 6.098126 7.452818 14.705652 6.979623 44 H 3.262330 3.955784 4.086578 10.979616 4.118018 45 H 2.523947 4.187082 2.766768 9.224342 3.751687 46 H 5.647114 6.983143 2.990331 9.638429 6.682048 47 H 6.642248 7.932045 3.470389 10.546056 7.752097 48 H 6.087281 6.954632 4.179379 11.327154 6.993961 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392018 1.554173 0.000000 14 C 4.798779 2.543996 1.566131 0.000000 15 C 5.900461 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214229 4.789528 4.817905 3.915590 4.672656 18 C 6.679913 4.387735 4.270434 3.670837 4.346814 19 C 10.391914 8.972303 8.928732 8.920191 9.263474 20 C 7.398473 5.368957 5.283193 4.933640 5.478399 21 C 8.385267 6.411822 6.528691 6.146398 6.769183 22 C 9.267087 7.492008 7.595352 7.344709 7.885266 23 C 9.273066 7.683520 7.629580 7.543541 7.934341 24 C 8.390435 6.839736 6.598435 6.599146 6.872940 25 C 7.412167 5.641162 5.343148 5.237147 5.562528 26 C 3.318742 2.518393 1.525001 2.537999 2.998038 27 C 3.750007 3.587764 2.534549 3.622799 3.664442 28 C 4.414683 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093824 30 C 4.373487 4.400055 3.851707 4.424454 4.634584 31 C 3.677643 3.114000 2.564722 3.127909 3.615239 32 H 3.132068 4.460406 5.220397 6.637048 7.642813 33 H 1.081057 2.859021 3.599913 4.874418 5.924521 34 H 4.410017 2.664942 1.923682 2.471600 3.067172 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131576 5.747484 5.877202 4.951752 5.671772 37 H 8.624487 6.564737 6.820911 6.312942 7.046934 38 H 10.102368 8.352801 8.556930 8.275479 8.863710 39 H 8.642967 7.296939 6.939618 7.074875 7.214826 40 H 6.866406 5.154962 4.627398 4.613626 4.791188 41 H 4.043543 3.828279 2.726059 3.862697 3.817680 42 H 5.547868 6.138120 5.438361 6.176545 6.057198 43 H 5.015776 5.080936 4.701112 5.099686 5.347007 44 H 2.718237 1.091119 2.189607 2.812000 4.224004 45 H 3.299837 1.091289 2.177408 2.732534 4.178643 46 H 6.089386 4.226983 2.788241 2.170327 1.092454 47 H 6.849584 4.710798 3.515027 2.171380 1.092991 48 H 5.882589 4.241325 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028623 2.502870 3.717748 1.403200 22 C 5.979282 4.406366 3.774407 2.452364 2.424883 23 C 6.327736 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944539 3.764650 2.452509 2.425280 25 C 4.161826 3.764075 2.486885 3.718496 1.402609 26 C 3.865303 6.247974 5.756493 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521234 7.366524 28 C 6.127006 8.529816 7.904014 11.855474 8.746311 29 C 6.579275 8.992528 8.553771 12.908695 9.547264 30 C 5.875335 8.224133 7.968031 12.731901 9.097780 31 C 4.534173 6.862472 6.616151 11.492465 7.770223 32 H 6.775206 7.952544 7.069750 8.922552 7.168482 33 H 5.731834 7.624324 7.225375 11.305253 8.091919 34 H 2.424961 4.174892 3.159769 7.100836 3.773439 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829055 2.741546 2.729862 4.583108 2.163347 38 H 6.866515 5.069325 4.648185 2.675323 3.408084 39 H 6.187381 5.883517 4.634031 2.675948 3.408586 40 H 3.784226 4.035151 2.687723 4.592600 2.152538 41 H 4.888303 7.131446 6.270168 9.754735 6.898845 42 H 7.643389 10.059172 9.630047 13.925765 10.617331 43 H 6.521598 8.786907 8.671811 13.628013 9.876390 44 H 3.380721 5.140503 5.009567 9.886043 6.131331 45 H 2.556096 3.926755 3.539933 8.133381 4.485733 46 H 2.767020 4.796515 4.187920 8.574012 5.084247 47 H 2.690501 4.482188 4.395344 9.435559 5.581935 48 H 3.436352 5.706913 5.403328 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428346 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036878 9.077985 9.032043 7.923377 6.713082 27 C 8.699055 9.606448 9.360528 8.138299 7.054101 28 C 10.082315 10.989716 10.719052 9.474672 8.415059 29 C 10.847278 11.854357 11.709785 10.519739 9.378703 30 C 10.332493 11.439692 11.458108 10.362614 9.132392 31 C 8.979039 10.110208 10.190369 9.147511 7.885489 32 H 7.943637 8.395263 8.128031 7.365039 6.854860 33 H 9.105264 10.072001 10.136100 9.237106 8.178802 34 H 5.104356 5.999802 5.847220 4.730689 3.536768 35 H 6.804397 8.074372 8.403293 7.546322 6.171299 36 H 2.932215 4.252796 5.275675 5.288836 4.291820 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410841 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148280 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248799 9.041566 8.664542 7.390546 6.407667 42 H 11.924373 12.920362 12.746741 11.536001 10.416941 43 H 11.065029 12.224425 12.325617 11.275702 10.012771 44 H 7.095832 8.254567 8.567914 7.791592 6.555204 45 H 5.426078 6.526907 6.826066 6.107594 4.917580 46 H 6.441022 7.428544 7.307741 6.150736 4.920200 47 H 6.779437 7.936109 8.091526 7.126723 5.814436 48 H 7.832107 8.935125 8.935182 7.822344 6.540128 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629907 5.619074 6.440087 7.202259 7.211445 33 H 3.172069 3.703023 4.116856 4.106646 3.623221 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106498 36 H 7.302222 8.312809 9.601028 10.033284 9.220305 37 H 8.340952 9.144521 10.515112 11.166621 10.527354 38 H 10.056293 10.630409 12.016029 12.851389 12.390615 39 H 8.145696 8.175629 9.457350 10.594625 10.579476 40 H 5.894181 6.118566 7.456554 8.468912 8.314534 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995993 4.936599 4.994397 4.058945 45 H 3.462984 4.491015 5.717397 6.142305 5.437673 46 H 3.324185 3.653527 4.732289 5.436889 5.220203 47 H 4.007456 4.726535 5.637322 5.957366 5.402894 48 H 2.666444 3.192164 3.926548 4.232578 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474628 0.000000 33 H 3.117315 4.163052 0.000000 34 H 4.435089 5.036644 4.986963 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860576 8.756929 8.545845 5.217596 5.207685 37 H 9.150223 8.398940 9.278596 5.632690 6.818064 38 H 11.044920 9.150115 10.910416 7.023278 8.942727 39 H 9.441978 7.419262 9.515324 5.019749 8.084178 40 H 7.127331 6.491039 7.595108 2.753074 5.630430 41 H 3.369629 5.282313 4.264240 3.172370 4.523660 42 H 3.390745 7.983890 4.873748 6.933489 6.066398 43 H 2.136478 7.999749 4.121409 6.557029 4.578821 44 H 2.812314 5.156040 2.675545 3.644547 2.557509 45 H 4.109063 4.601943 3.786095 2.558160 3.022568 46 H 4.247106 7.425425 6.268178 2.647004 3.063004 47 H 4.426435 8.600799 6.839896 3.875615 2.512435 48 H 3.062672 7.887871 5.748521 3.742694 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312326 0.000000 38 H 4.712326 2.456640 0.000000 39 H 6.302780 4.960080 4.306718 0.000000 40 H 4.763976 4.301182 4.959072 2.472385 0.000000 41 H 8.208479 8.804994 10.087251 7.326257 5.427368 42 H 11.096040 12.249682 13.922768 11.569300 9.486818 43 H 9.734052 11.176906 13.144244 11.544601 9.236344 44 H 6.031467 7.107720 9.061905 8.306676 6.113718 45 H 4.832185 5.528429 7.345217 6.678903 4.606624 46 H 5.807443 6.876692 8.453530 6.377396 4.041551 47 H 5.372293 6.965096 8.864921 7.545363 5.158034 48 H 6.703048 8.112079 9.924214 8.087385 5.702743 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481227 5.994776 4.537596 0.000000 45 H 4.566662 7.201651 6.089238 1.771889 0.000000 46 H 3.494566 6.391082 6.054788 4.766834 4.410028 47 H 4.896180 6.870491 5.981921 4.905977 4.824389 48 H 3.557189 5.128726 4.539434 4.414294 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845212691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000025 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3144 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3108 758. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000064 0.000000613 0.000000289 2 9 0.000000241 0.000001078 0.000000612 3 9 -0.000000386 0.000000430 -0.000000061 4 8 -0.000000117 0.000000034 -0.000000285 5 7 0.000000593 -0.000000200 0.000000224 6 7 0.000000753 -0.000000539 0.000000393 7 7 0.000000870 -0.000000528 0.000000416 8 7 -0.000000193 0.000000016 -0.000000142 9 7 -0.000000479 -0.000001964 -0.000001146 10 6 0.000000846 -0.000000720 0.000000212 11 6 0.000000883 0.000000098 0.000000661 12 6 0.000000482 0.000000109 0.000000330 13 6 0.000000089 0.000000401 0.000000198 14 6 -0.000000184 0.000000562 0.000000153 15 6 -0.000000551 0.000000779 -0.000000019 16 6 -0.000000096 0.000000349 0.000000060 17 6 -0.000000049 0.000000232 -0.000000022 18 6 -0.000000156 -0.000000097 -0.000000043 19 6 -0.000000182 -0.000001787 -0.000000758 20 6 -0.000000194 -0.000000489 -0.000000307 21 6 -0.000000098 -0.000000641 -0.000000426 22 6 -0.000000191 -0.000001019 -0.000000523 23 6 -0.000000390 -0.000001242 -0.000000719 24 6 -0.000000482 -0.000001078 -0.000000901 25 6 -0.000000410 -0.000000726 -0.000000551 26 6 0.000000056 0.000000508 0.000000297 27 6 -0.000000132 0.000000359 0.000000024 28 6 -0.000000211 0.000000583 0.000000099 29 6 -0.000000045 0.000000935 0.000000362 30 6 0.000000144 0.000001074 0.000000491 31 6 0.000000113 0.000000932 0.000000395 32 1 0.000000914 -0.000001055 0.000000178 33 1 0.000000837 0.000000204 0.000000670 34 1 -0.000000142 -0.000000190 -0.000000062 35 1 -0.000000040 0.000000885 0.000000347 36 1 0.000000028 0.000000177 0.000000068 37 1 0.000000091 -0.000000496 -0.000000160 38 1 -0.000000021 -0.000001186 -0.000000477 39 1 -0.000000565 -0.000001296 -0.000000903 40 1 -0.000000494 -0.000000590 -0.000000564 41 1 -0.000000260 0.000000091 -0.000000121 42 1 -0.000000083 0.000001062 0.000000400 43 1 0.000000221 0.000001354 0.000000716 44 1 0.000000584 0.000000435 0.000000561 45 1 0.000000479 0.000000066 0.000000381 46 1 -0.000000703 0.000000528 -0.000000263 47 1 -0.000000708 0.000000970 -0.000000073 48 1 -0.000000596 0.000000978 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001964 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000045 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -6.05D-11 DEPred=-1.29D-11 R= 4.68D+00 Trust test= 4.68D+00 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-3.48589221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726739D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 -0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 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D11 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D12 -3.11409 0.00000 0.00000 -0.00000 -0.00000 -3.11409 D13 0.03886 0.00000 0.00000 -0.00000 -0.00000 0.03886 D14 -1.55659 0.00000 0.00000 0.00002 0.00002 -1.55658 D15 2.58037 0.00000 0.00000 0.00002 0.00002 2.58039 D16 0.54177 0.00000 0.00000 0.00002 0.00002 0.54179 D17 1.55216 0.00000 0.00000 0.00002 0.00002 1.55218 D18 -0.59407 0.00000 0.00000 0.00002 0.00002 -0.59404 D19 -2.63267 0.00000 0.00000 0.00002 0.00002 -2.63264 D20 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 D25 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 -0.00000 0.00000 -0.00001 -0.00001 -3.12397 D28 0.01389 0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 0.00000 0.00000 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D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.283493D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979009 6.698544 2 9 0 -1.994852 10.816557 2.790160 3 9 0 2.389857 9.347516 -0.042766 4 8 0 1.083861 8.428604 4.478996 5 7 0 1.111219 11.213434 5.091373 6 7 0 2.123745 10.940271 5.942236 7 7 0 2.684210 12.647510 4.567203 8 7 0 -0.489079 7.380162 6.492151 9 7 0 3.766017 4.200579 11.973165 10 6 0 3.039604 11.825019 5.587923 11 6 0 1.462965 12.228913 4.281326 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474970 7.895319 5.809770 17 6 0 -2.183590 7.277625 8.053904 18 6 0 -0.863879 7.030631 7.772014 19 6 0 2.981156 4.682667 11.262832 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110430 6.363695 10.063709 22 6 0 0.820131 5.787978 10.913044 23 6 0 2.016449 5.274526 10.390344 24 6 0 2.266073 5.346417 9.012744 25 6 0 1.325721 5.921535 8.172208 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187494 9.285900 1.973626 28 6 0 1.301715 9.710969 0.658688 29 6 0 0.337330 10.494434 0.043745 30 6 0 -0.781226 10.861124 0.785600 31 6 0 -0.893295 10.436210 2.099749 32 1 0 3.996168 11.881744 6.090248 33 1 0 0.807137 12.628781 3.520616 34 1 0 0.900369 7.982360 5.329519 35 1 0 -2.211014 8.978549 4.143419 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020523 6.777259 10.485574 38 1 0 0.631003 5.740854 11.980033 39 1 0 3.191133 4.949428 8.608506 40 1 0 1.514302 5.970403 7.105662 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460211 10.807774 -0.986853 43 1 0 -1.568147 11.472149 0.357354 44 1 0 -0.941387 11.088182 4.835031 45 1 0 -0.252760 10.114978 6.145854 46 1 0 -0.488803 6.497080 3.635188 47 1 0 -2.263936 6.518200 3.637243 48 1 0 -1.370867 7.426655 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446426 3.885970 5.610343 2.851496 0.000000 6 N 5.936393 5.187844 6.199026 3.087215 1.350480 7 N 7.632557 5.329530 5.677007 4.513099 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383732 9 N 9.349359 12.699856 13.144100 9.012920 10.177778 10 C 7.217042 5.847241 6.185859 4.073117 2.083091 11 C 6.596613 4.021793 5.278195 3.824283 1.345771 12 C 4.088689 3.015638 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882564 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715609 3.808964 5.597711 2.963035 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358553 8.776419 4.073327 5.346278 19 C 8.189045 11.583239 12.244467 7.978233 9.177935 20 C 3.982950 7.642465 9.473311 4.750201 6.058734 21 C 4.699424 8.734044 10.830302 6.072825 7.052412 22 C 6.073968 9.959517 11.626011 6.959845 7.963176 23 C 6.764815 10.225822 11.206180 6.764760 8.010567 24 C 6.297195 9.316569 9.900826 5.608242 7.150715 25 C 4.981852 7.997117 8.964124 4.470314 6.127132 26 C 5.267684 2.375002 3.626988 2.359587 3.018939 27 C 6.424919 3.624495 2.348469 2.650014 3.666272 28 C 7.595266 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949385 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716476 31 C 5.610747 1.354533 4.068748 3.687877 3.684015 32 H 8.004073 6.922249 6.827621 4.796023 3.125272 33 H 6.778779 3.415972 5.096018 4.317007 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606464 6.041847 6.850012 37 H 4.423624 8.745549 11.361463 6.575284 7.302149 38 H 6.770361 10.821813 12.674749 7.980892 8.810981 39 H 7.122469 9.755551 9.738055 5.796388 7.478906 40 H 4.926279 7.377189 7.954339 3.623177 5.631093 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126434 43 H 7.373270 2.555470 4.509984 5.769250 5.445812 44 H 4.151672 2.316261 6.157922 3.361807 2.072339 45 H 3.496627 3.845488 6.772845 2.721916 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389286 6.573072 3.945369 5.962498 48 H 4.611296 3.468071 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443612 0.000000 9 N 9.191986 11.285798 7.632634 0.000000 10 C 1.321785 1.358185 5.746824 9.971513 0.000000 11 C 2.203600 1.322266 5.675263 11.354408 2.087132 12 C 2.434560 3.603242 3.376420 10.049537 3.473545 13 C 3.298534 4.421953 2.970837 10.012506 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172309 10.365027 6.792023 16 C 4.715934 6.436308 1.304995 8.894183 5.989419 17 C 6.035500 8.042899 2.306719 7.760582 7.351300 18 C 5.249692 7.376251 1.378657 6.862565 6.556950 19 C 8.258420 10.409531 6.486787 1.163181 9.122565 20 C 5.640063 7.879839 2.462896 5.393198 6.865537 21 C 6.551574 8.803858 3.732641 4.832384 7.731846 22 C 7.276982 9.528781 4.877846 3.510261 8.350380 23 C 7.204016 9.418906 5.089920 2.592233 8.186517 24 C 6.382748 8.558250 4.252102 3.510965 7.368856 25 C 5.549533 7.751147 2.871181 4.833634 6.668362 26 C 4.025739 4.383102 4.427475 11.346581 4.661252 27 C 4.400383 4.501912 5.182644 11.510867 4.789633 28 C 5.486601 5.080457 6.532143 12.823984 5.637981 29 C 6.179178 5.532201 7.208577 13.916880 6.309568 30 C 5.919123 5.431476 6.690827 13.791370 6.212096 31 C 4.911345 4.876137 5.366191 12.572852 5.437264 32 H 2.101011 2.151116 6.367355 9.677911 1.081925 33 H 3.232455 2.149208 6.169132 12.297770 3.147015 34 H 3.259035 5.052410 1.909167 8.164058 4.405580 35 H 5.086672 6.132217 3.322114 10.948005 6.144752 36 H 6.905431 8.931126 3.350740 7.717313 8.204701 37 H 6.918021 9.122061 4.073494 5.635883 8.121053 38 H 8.106615 10.337679 5.835989 3.492965 9.147540 39 H 6.643682 8.709166 4.891971 3.494596 7.511367 40 H 5.140483 7.238523 2.525342 5.647573 6.237516 41 H 4.191266 4.574254 4.924600 10.701387 4.596523 42 H 7.127213 6.259259 8.281616 14.917957 7.135526 43 H 6.715942 6.098101 7.452817 14.705649 6.979595 44 H 3.262333 3.955779 4.086568 10.979603 4.118018 45 H 2.523955 4.187081 2.766764 9.224328 3.751692 46 H 5.647107 6.983154 2.990330 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087270 6.954634 4.179377 11.327152 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969518 2.522641 1.504326 2.481264 17 C 7.214220 4.789518 4.817901 3.915590 4.672661 18 C 6.679913 4.387727 4.270431 3.670836 4.346816 19 C 10.391927 8.972295 8.928729 8.920189 9.263472 20 C 7.398478 5.368948 5.283189 4.933639 5.478400 21 C 8.385244 6.411793 6.528676 6.146394 6.769188 22 C 9.267069 7.491983 7.595339 7.344705 7.885270 23 C 9.273077 7.683511 7.629576 7.543539 7.934340 24 C 8.390474 6.839745 6.598442 6.599147 6.872935 25 C 7.412207 5.641173 5.343156 5.237149 5.562522 26 C 3.318750 2.518393 1.525001 2.538000 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729557 3.809677 4.770186 4.655596 29 C 4.715141 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400056 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564723 3.127909 3.615241 32 H 3.132067 4.460407 5.220391 6.637049 7.642809 33 H 1.081057 2.859019 3.599929 4.874422 5.924535 34 H 4.410039 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131563 5.747473 5.877198 4.951753 5.671777 37 H 8.624438 6.564693 6.820886 6.312934 7.046940 38 H 10.102335 8.352767 8.556911 8.275474 8.863716 39 H 8.643029 7.296960 6.939633 7.074879 7.214817 40 H 6.866473 5.154993 4.627420 4.613631 4.791176 41 H 4.043569 3.828276 2.726058 3.862698 3.817681 42 H 5.547869 6.138120 5.438361 6.176545 6.057201 43 H 5.015764 5.080938 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732539 4.178645 46 H 6.089401 4.226982 2.788240 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486885 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291531 6.763581 27 C 4.872210 7.236516 6.551005 10.521232 7.366522 28 C 6.127007 8.529815 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731898 9.097777 31 C 4.534173 6.862469 6.616148 11.492463 7.770220 32 H 6.775220 7.952563 7.069773 8.922588 7.168509 33 H 5.731832 7.624304 7.225369 11.305264 8.091918 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408585 40 H 3.784228 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131445 6.270167 9.754732 6.898843 42 H 7.643389 10.059171 9.630045 13.925762 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380710 5.140482 5.009550 9.886030 6.131315 45 H 2.556097 3.926745 3.539923 8.133368 4.485720 46 H 2.767021 4.796520 4.187921 8.574010 5.084248 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077973 9.032040 7.923385 6.713091 27 C 8.699042 9.606436 9.360526 8.138307 7.054110 28 C 10.082302 10.989705 10.719049 9.474679 8.415068 29 C 10.847265 11.854345 11.709782 10.519746 9.378711 30 C 10.332480 11.439680 11.458105 10.362621 9.132400 31 C 8.979026 10.110196 10.190366 9.147518 7.885497 32 H 7.943639 8.395270 8.128065 7.365101 6.854920 33 H 9.105234 10.071979 10.136108 9.237142 8.178837 34 H 5.104346 5.999792 5.847218 4.730696 3.536778 35 H 6.804392 8.074368 8.403291 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041554 8.664539 7.390554 6.407676 42 H 11.924361 12.920350 12.746738 11.536008 10.416949 43 H 11.065015 12.224413 12.325614 11.275709 10.012778 44 H 7.095797 8.254535 8.567899 7.791595 6.555209 45 H 5.426045 6.526877 6.826052 6.107597 4.917588 46 H 6.441027 7.428548 7.307740 6.150729 4.920193 47 H 6.779448 7.936119 8.091526 7.126714 5.814426 48 H 7.832110 8.935127 8.935180 7.822339 6.540123 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629885 5.619042 6.440045 7.202216 7.211411 33 H 3.172094 3.703067 4.116900 4.106676 3.623233 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059574 4.106498 36 H 7.302219 8.312807 9.601027 10.033282 9.220303 37 H 8.340929 9.144500 10.515091 11.166599 10.527331 38 H 10.056274 10.630391 12.016011 12.851371 12.390597 39 H 8.145711 8.175646 9.457366 10.594640 10.579491 40 H 5.894202 6.118588 7.456574 8.468931 8.314552 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994404 4.058952 45 H 3.462985 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653529 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192166 3.926551 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036654 4.986989 0.000000 35 H 2.835091 7.123748 4.777166 3.475619 0.000000 36 H 7.860574 8.756950 8.545820 5.217596 5.207686 37 H 9.150200 8.398919 9.278539 5.632672 6.818055 38 H 11.044902 9.150105 10.910375 7.023265 8.942721 39 H 9.441993 7.419347 9.515383 5.019764 8.084182 40 H 7.127349 6.491122 7.595172 2.753101 5.630435 41 H 3.369629 5.282283 4.264289 3.172367 4.523661 42 H 3.390745 7.983844 4.873777 6.933488 6.066398 43 H 2.136478 7.999716 4.121408 6.557029 4.578821 44 H 2.812320 5.156042 2.675531 3.644546 2.557505 45 H 4.109068 4.601950 3.786088 2.558157 3.022578 46 H 4.247108 7.425421 6.268201 2.647000 3.063004 47 H 4.426437 8.600798 6.839904 3.875614 2.512435 48 H 3.062674 7.887859 5.748538 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312341 0.000000 38 H 4.712332 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763967 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804974 10.087234 7.326274 5.427391 42 H 11.096039 12.249661 13.922750 11.569315 9.486836 43 H 9.734049 11.176883 13.144226 11.544615 9.236361 44 H 6.031446 7.107668 9.061864 8.306692 6.113741 45 H 4.832176 5.528381 7.345178 6.678918 4.606651 46 H 5.807448 6.876701 8.453537 6.377385 4.041535 47 H 5.372303 6.965115 8.864936 7.545347 5.158012 48 H 6.703054 8.112083 9.924217 8.087378 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994784 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494568 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824393 48 H 3.557190 5.128729 4.539436 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845403025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000025 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1447 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3117 1483. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000002 0.000000663 0.000000188 2 9 0.000000397 0.000001020 0.000000641 3 9 -0.000000311 0.000000403 -0.000000104 4 8 -0.000000162 -0.000000076 0.000000118 5 7 0.000000799 -0.000000116 0.000000630 6 7 0.000000464 -0.000000456 -0.000000081 7 7 0.000001183 -0.000000259 0.000000478 8 7 -0.000000265 0.000000083 -0.000000093 9 7 -0.000000434 -0.000001986 -0.000001100 10 6 0.000000853 -0.000000810 0.000000457 11 6 0.000000588 -0.000000403 0.000000409 12 6 0.000000484 0.000000298 0.000000432 13 6 -0.000000014 0.000000266 0.000000083 14 6 -0.000000151 0.000000673 0.000000144 15 6 -0.000000579 0.000000778 -0.000000114 16 6 -0.000000036 0.000000408 0.000000153 17 6 -0.000000054 0.000000156 0.000000144 18 6 -0.000000053 -0.000000078 -0.000000309 19 6 -0.000000335 -0.000001702 -0.000000890 20 6 -0.000000210 -0.000000513 -0.000000356 21 6 -0.000000071 -0.000000698 -0.000000257 22 6 -0.000000199 -0.000001045 -0.000000475 23 6 -0.000000317 -0.000001264 -0.000000806 24 6 -0.000000398 -0.000001105 -0.000000740 25 6 -0.000000386 -0.000000690 -0.000000569 26 6 -0.000000037 0.000000561 0.000000106 27 6 -0.000000263 0.000000418 0.000000112 28 6 -0.000000162 0.000000546 0.000000147 29 6 -0.000000076 0.000000936 0.000000279 30 6 0.000000043 0.000001109 0.000000574 31 6 0.000000204 0.000000807 0.000000568 32 1 0.000000953 -0.000001012 0.000000215 33 1 0.000000854 0.000000244 0.000000612 34 1 -0.000000148 -0.000000052 -0.000000256 35 1 0.000000005 0.000000857 0.000000337 36 1 -0.000000056 0.000000183 0.000000089 37 1 0.000000065 -0.000000544 -0.000000157 38 1 -0.000000041 -0.000001214 -0.000000509 39 1 -0.000000577 -0.000001252 -0.000000909 40 1 -0.000000466 -0.000000576 -0.000000534 41 1 -0.000000296 0.000000128 -0.000000177 42 1 -0.000000085 0.000001089 0.000000342 43 1 0.000000222 0.000001373 0.000000682 44 1 0.000000605 0.000000415 0.000000593 45 1 0.000000475 0.000000009 0.000000253 46 1 -0.000000717 0.000000520 -0.000000265 47 1 -0.000000694 0.000000977 -0.000000079 48 1 -0.000000598 0.000000934 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001986 RMS 0.000000588 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 0.000000055 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= 8.64D-12 DEPred=-1.28D-11 R=-6.73D-01 Trust test=-6.73D-01 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-4.59683081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.717487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979009 6.698546 2 9 0 -1.994855 10.816561 2.790160 3 9 0 2.389842 9.347503 -0.042776 4 8 0 1.083858 8.428612 4.478996 5 7 0 1.111226 11.213431 5.091374 6 7 0 2.123732 10.940274 5.942264 7 7 0 2.684246 12.647476 4.567206 8 7 0 -0.489078 7.380173 6.492154 9 7 0 3.766024 4.200588 11.973165 10 6 0 3.039609 11.825004 5.587952 11 6 0 1.463003 12.228886 4.281311 12 6 0 -0.109882 10.438931 5.113588 13 6 0 -0.053389 9.196325 4.181820 14 6 0 -1.352375 8.343999 4.379157 15 6 0 -1.368985 7.118760 3.455547 16 6 0 -1.474970 7.895328 5.809773 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863878 7.030634 7.772015 19 6 0 2.981162 4.682675 11.262831 20 6 0 0.123825 6.434244 8.682001 21 6 0 -0.110447 6.363658 10.063705 22 6 0 0.820116 5.787942 10.913040 23 6 0 2.016454 5.274532 10.390344 24 6 0 2.266095 5.346462 9.012749 25 6 0 1.325742 5.921579 8.172213 26 6 0 0.070940 9.646302 2.730031 27 6 0 1.187485 9.285896 1.973620 28 6 0 1.301703 9.710961 0.658680 29 6 0 0.337318 10.494426 0.043738 30 6 0 -0.781235 10.861121 0.785595 31 6 0 -0.893300 10.436210 2.099746 32 1 0 3.996162 11.881729 6.090298 33 1 0 0.807196 12.628745 3.520578 34 1 0 0.900365 7.982370 5.329520 35 1 0 -2.211017 8.978558 4.143423 36 1 0 -2.733789 7.069895 8.960445 37 1 0 -1.020556 6.777188 10.485567 38 1 0 0.630973 5.740787 11.980024 39 1 0 3.191171 4.949506 8.608514 40 1 0 1.514338 5.970477 7.105672 41 1 0 1.960578 8.673581 2.420550 42 1 0 0.460196 10.807763 -0.986861 43 1 0 -1.568157 11.472147 0.357350 44 1 0 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6.345606 9.526643 4.978049 5.926466 18 C 2.543279 6.358556 8.776419 4.073327 5.346276 19 C 8.189046 11.583241 12.244470 7.978234 9.177926 20 C 3.982950 7.642467 9.473313 4.750202 6.058729 21 C 4.699423 8.734060 10.830315 6.072838 7.052436 22 C 6.073968 9.959530 11.626023 6.959857 7.963194 23 C 6.764816 10.225825 11.206182 6.764761 8.010558 24 C 6.297197 9.316560 9.900817 5.608230 7.150680 25 C 4.981854 7.997107 8.964113 4.470299 6.127094 26 C 5.267686 2.375001 3.626988 2.359588 3.018945 27 C 6.424919 3.624495 2.348469 2.650016 3.666279 28 C 7.595266 4.078340 1.344689 4.035677 4.684280 29 C 7.843592 3.617407 2.352822 4.949387 5.156989 30 C 6.931108 2.343744 3.610120 4.799675 4.716488 31 C 5.610750 1.354533 4.068748 3.687877 3.684025 32 H 8.004058 6.922267 6.827676 4.796022 3.125272 33 H 6.778807 3.415993 5.095959 4.316969 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246680 35 H 2.845503 2.292664 6.231235 3.357268 4.114677 36 H 2.448742 7.256443 10.606465 6.041848 6.850018 37 H 4.423623 8.745576 11.361485 6.575307 7.302196 38 H 6.770359 10.821833 12.674768 7.980910 8.811014 39 H 7.122471 9.755534 9.738035 5.796366 7.478850 40 H 4.926283 7.377168 7.954315 3.623143 5.631027 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877063 4.504802 2.597535 5.993740 6.126447 43 H 7.373273 2.555470 4.509985 5.769251 5.445825 44 H 4.151695 2.316255 6.157915 3.361806 2.072341 45 H 3.496629 3.845477 6.772849 2.721919 2.044253 46 H 4.208786 4.651893 5.471651 2.629846 5.188883 47 H 3.463748 4.389283 6.573069 3.945372 5.962497 48 H 4.611290 3.468068 4.882075 3.364862 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450110 6.443593 0.000000 9 N 9.191966 11.285760 7.632636 0.000000 10 C 1.321785 1.358185 5.746803 9.971476 0.000000 11 C 2.203600 1.322266 5.675251 11.354387 2.087132 12 C 2.434559 3.603242 3.376423 10.049545 3.473544 13 C 3.298542 4.421947 2.970838 10.012510 4.295789 14 C 4.611645 5.903354 2.477701 10.051608 5.733072 15 C 5.743414 6.944866 3.172311 10.365030 6.792024 16 C 4.715920 6.436301 1.304995 8.894184 5.989406 17 C 6.035484 8.042899 2.306719 7.760584 7.351287 18 C 5.249675 7.376239 1.378657 6.862566 6.556929 19 C 8.258400 10.409496 6.486788 1.163181 9.122529 20 C 5.640044 7.879819 2.462897 5.393198 6.865510 21 C 6.551583 8.803873 3.732645 4.832384 7.731850 22 C 7.276987 9.528787 4.877849 3.510261 8.350378 23 C 7.203996 9.418875 5.089921 2.592233 8.186483 24 C 6.382701 8.558183 4.252100 3.510965 7.368789 25 C 5.549483 7.751084 2.871178 4.833634 6.668296 26 C 4.025762 4.383106 4.427475 11.346584 4.661272 27 C 4.400416 4.501910 5.182644 11.510870 4.789659 28 C 5.486639 5.080464 6.532143 12.823987 5.638016 29 C 6.179212 5.532220 7.208577 13.916884 6.309606 30 C 5.919149 5.431500 6.690827 13.791373 6.212129 31 C 4.911365 4.876155 5.366192 12.572855 5.437289 32 H 2.101011 2.151116 6.367329 9.677862 1.081925 33 H 3.232455 2.149209 6.169125 12.297752 3.147015 34 H 3.259030 5.052383 1.909165 8.164061 4.405564 35 H 5.086669 6.132222 3.322114 10.948007 6.144753 36 H 6.905415 8.931129 3.350740 7.717316 8.204687 37 H 6.918051 9.122108 4.073501 5.635882 8.121085 38 H 8.106635 10.337706 5.835993 3.492965 9.147557 39 H 6.643615 8.709069 4.891968 3.494597 7.511274 40 H 5.140405 7.238426 2.525336 5.647573 6.237421 41 H 4.191299 4.574240 4.924600 10.701390 4.596544 42 H 7.127250 6.259281 8.281617 14.917960 7.135568 43 H 6.715966 6.098132 7.452817 14.705652 6.979629 44 H 3.262329 3.955785 4.086580 10.979616 4.118018 45 H 2.523945 4.187082 2.766767 9.224343 3.751686 46 H 5.647114 6.983140 2.990332 9.638431 6.682047 47 H 6.642247 7.932044 3.470390 10.546058 7.752096 48 H 6.087282 6.954632 4.179380 11.327156 6.993962 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392016 1.554173 0.000000 14 C 4.798779 2.543997 1.566131 0.000000 15 C 5.900460 3.918925 2.564087 1.534452 0.000000 16 C 5.454137 2.969521 2.522641 1.504327 2.481264 17 C 7.214231 4.789530 4.817906 3.915590 4.672655 18 C 6.679911 4.387736 4.270435 3.670837 4.346814 19 C 10.391908 8.972303 8.928732 8.920191 9.263475 20 C 7.398470 5.368958 5.283193 4.933640 5.478400 21 C 8.385268 6.411825 6.528693 6.146399 6.769183 22 C 9.267086 7.492010 7.595354 7.344710 7.885267 23 C 9.273060 7.683519 7.629580 7.543541 7.934342 24 C 8.390424 6.839733 6.598434 6.599146 6.872942 25 C 7.412158 5.641158 5.343146 5.237147 5.562530 26 C 3.318742 2.518393 1.525001 2.537999 2.998038 27 C 3.750005 3.587764 2.534549 3.622799 3.664441 28 C 4.414682 4.729558 3.809677 4.770185 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093823 30 C 4.373489 4.400055 3.851707 4.424454 4.634583 31 C 3.677645 3.114000 2.564722 3.127909 3.615239 32 H 3.132068 4.460406 5.220398 6.637047 7.642813 33 H 1.081057 2.859021 3.599910 4.874418 5.924519 34 H 4.410012 2.664942 1.923682 2.471600 3.067172 35 H 4.907348 2.736545 2.168929 1.093389 2.154307 36 H 8.131578 5.747487 5.877203 4.951752 5.671771 37 H 8.624493 6.564743 6.820914 6.312943 7.046933 38 H 10.102371 8.352806 8.556932 8.275480 8.863710 39 H 8.642953 7.296933 6.939616 7.074875 7.214828 40 H 6.866392 5.154955 4.627394 4.613625 4.791191 41 H 4.043539 3.828279 2.726059 3.862697 3.817679 42 H 5.547869 6.138120 5.438361 6.176545 6.057198 43 H 5.015780 5.080935 4.701112 5.099686 5.347006 44 H 2.718238 1.091119 2.189607 2.812002 4.224005 45 H 3.299837 1.091289 2.177408 2.732533 4.178642 46 H 6.089383 4.226984 2.788241 2.170327 1.092454 47 H 6.849583 4.710798 3.515027 2.171381 1.092991 48 H 5.882588 4.241326 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740420 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028623 2.502870 3.717749 1.403200 22 C 5.979282 4.406365 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944539 3.764650 2.452510 2.425280 25 C 4.161826 3.764076 2.486885 3.718497 1.402609 26 C 3.865303 6.247974 5.756493 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521234 7.366524 28 C 6.127006 8.529816 7.904014 11.855474 8.746311 29 C 6.579275 8.992529 8.553771 12.908696 9.547264 30 C 5.875335 8.224134 7.968031 12.731901 9.097780 31 C 4.534173 6.862472 6.616151 11.492465 7.770223 32 H 6.775203 7.952540 7.069744 8.922539 7.168474 33 H 5.731835 7.624327 7.225375 11.305249 8.091918 34 H 2.424961 4.174892 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607607 2.940670 37 H 4.829056 2.741545 2.729862 4.583108 2.163347 38 H 6.866516 5.069325 4.648185 2.675324 3.408084 39 H 6.187381 5.883518 4.634031 2.675949 3.408586 40 H 3.784226 4.035151 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270168 9.754735 6.898845 42 H 7.643389 10.059172 9.630047 13.925765 10.617331 43 H 6.521598 8.786908 8.671811 13.628014 9.876391 44 H 3.380723 5.140507 5.009570 9.886044 6.131333 45 H 2.556095 3.926756 3.539934 8.133382 4.485733 46 H 2.767020 4.796514 4.187920 8.574014 5.084248 47 H 2.690500 4.482186 4.395343 9.435561 5.581935 48 H 3.436352 5.706913 5.403328 10.241742 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036879 9.077987 9.032043 7.923376 6.713080 27 C 8.699056 9.606449 9.360528 8.138297 7.054099 28 C 10.082316 10.989718 10.719052 9.474670 8.415057 29 C 10.847279 11.854358 11.709785 10.519737 9.378701 30 C 10.332494 11.439694 11.458108 10.362612 9.132390 31 C 8.979041 10.110209 10.190369 9.147509 7.885487 32 H 7.943633 8.395257 8.128019 7.365023 6.854845 33 H 9.105267 10.072003 10.136096 9.237097 8.178794 34 H 5.104358 5.999803 5.847220 4.730687 3.536765 35 H 6.804397 8.074372 8.403293 7.546322 6.171299 36 H 2.932214 4.252795 5.275675 5.288837 4.291821 37 H 1.085023 2.132935 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248800 9.041567 8.664541 7.390544 6.407664 42 H 11.924375 12.920363 12.746741 11.535999 10.416939 43 H 11.065030 12.224427 12.325617 11.275701 10.012769 44 H 7.095837 8.254571 8.567915 7.791590 6.555202 45 H 5.426082 6.526910 6.826066 6.107592 4.917577 46 H 6.441022 7.428544 7.307742 6.150739 4.920203 47 H 6.779436 7.936108 8.091527 7.126726 5.814439 48 H 7.832107 8.935126 8.935183 7.822346 6.540130 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629911 5.619079 6.440094 7.202266 7.211451 33 H 3.172065 3.703017 4.116850 4.106643 3.623221 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106498 36 H 7.302222 8.312809 9.601028 10.033284 9.220306 37 H 8.340955 9.144524 10.515115 11.166624 10.527357 38 H 10.056295 10.630411 12.016031 12.851391 12.390617 39 H 8.145692 8.175626 9.457347 10.594622 10.579473 40 H 5.894178 6.118562 7.456550 8.468908 8.314531 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744963 3.995992 4.936597 4.994395 4.058944 45 H 3.462984 4.491015 5.717397 6.142305 5.437672 46 H 3.324184 3.653526 4.732288 5.436888 5.220202 47 H 4.007456 4.726535 5.637322 5.957366 5.402893 48 H 2.666444 3.192164 3.926548 4.232578 3.843508 31 32 33 34 35 31 C 0.000000 32 H 6.474633 0.000000 33 H 3.117316 4.163052 0.000000 34 H 4.435089 5.036640 4.986958 0.000000 35 H 2.835092 7.123748 4.777176 3.475617 0.000000 36 H 7.860577 8.756925 8.545850 5.217596 5.207685 37 H 9.150226 8.398940 9.278603 5.632693 6.818065 38 H 11.044922 9.150111 10.910419 7.023280 8.942728 39 H 9.441975 7.419241 9.515311 5.019746 8.084177 40 H 7.127327 6.491020 7.595096 2.753069 5.630429 41 H 3.369629 5.282316 4.264232 3.172370 4.523661 42 H 3.390745 7.983899 4.873745 6.933489 6.066399 43 H 2.136478 7.999756 4.121411 6.557028 4.578822 44 H 2.812313 5.156040 2.675547 3.644548 2.557511 45 H 4.109062 4.601942 3.786096 2.558160 3.022567 46 H 4.247105 7.425424 6.268175 2.647005 3.063004 47 H 4.426435 8.600798 6.839895 3.875616 2.512435 48 H 3.062671 7.887873 5.748519 3.742695 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312324 0.000000 38 H 4.712325 2.456640 0.000000 39 H 6.302781 4.960080 4.306718 0.000000 40 H 4.763978 4.301182 4.959072 2.472384 0.000000 41 H 8.208479 8.804997 10.087253 7.326253 5.427363 42 H 11.096040 12.249685 13.922770 11.569297 9.486815 43 H 9.734052 11.176909 13.144246 11.544598 9.236341 44 H 6.031472 7.107728 9.061911 8.306672 6.113714 45 H 4.832187 5.528435 7.345222 6.678899 4.606619 46 H 5.807442 6.876691 8.453530 6.377400 4.041555 47 H 5.372291 6.965093 8.864920 7.545367 5.158039 48 H 6.703047 8.112078 9.924214 8.087388 5.702745 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481226 5.994775 4.537595 0.000000 45 H 4.566663 7.201651 6.089237 1.771889 0.000000 46 H 3.494566 6.391081 6.054788 4.766835 4.410029 47 H 4.896180 6.870490 5.981921 4.905978 4.824388 48 H 3.557189 5.128725 4.539433 4.414295 4.738707 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845848263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000027 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3462 3387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2608 480. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000062 0.000000606 0.000000298 2 9 0.000000217 0.000001087 0.000000624 3 9 -0.000000405 0.000000436 -0.000000047 4 8 -0.000000111 0.000000029 -0.000000307 5 7 0.000000600 -0.000000175 0.000000169 6 7 0.000000785 -0.000000579 0.000000466 7 7 0.000000784 -0.000000562 0.000000390 8 7 -0.000000176 -0.000000006 -0.000000112 9 7 -0.000000459 -0.000001977 -0.000001129 10 6 0.000000851 -0.000000697 0.000000186 11 6 0.000000947 0.000000173 0.000000670 12 6 0.000000456 0.000000072 0.000000323 13 6 0.000000105 0.000000382 0.000000216 14 6 -0.000000176 0.000000557 0.000000147 15 6 -0.000000545 0.000000783 -0.000000012 16 6 -0.000000116 0.000000371 0.000000011 17 6 -0.000000035 0.000000230 -0.000000023 18 6 -0.000000185 -0.000000099 0.000000006 19 6 -0.000000283 -0.000001724 -0.000000851 20 6 -0.000000192 -0.000000491 -0.000000296 21 6 -0.000000071 -0.000000647 -0.000000444 22 6 -0.000000122 -0.000001051 -0.000000546 23 6 -0.000000395 -0.000001240 -0.000000715 24 6 -0.000000486 -0.000001088 -0.000000829 25 6 -0.000000417 -0.000000734 -0.000000513 26 6 0.000000052 0.000000507 0.000000333 27 6 -0.000000089 0.000000348 -0.000000017 28 6 -0.000000226 0.000000599 0.000000076 29 6 -0.000000040 0.000000930 0.000000384 30 6 0.000000171 0.000001068 0.000000465 31 6 0.000000089 0.000000959 0.000000356 32 1 0.000000905 -0.000001059 0.000000171 33 1 0.000000855 0.000000188 0.000000696 34 1 -0.000000151 -0.000000189 -0.000000053 35 1 -0.000000049 0.000000894 0.000000344 36 1 0.000000041 0.000000178 0.000000050 37 1 0.000000090 -0.000000489 -0.000000156 38 1 -0.000000014 -0.000001183 -0.000000491 39 1 -0.000000577 -0.000001296 -0.000000895 40 1 -0.000000492 -0.000000591 -0.000000581 41 1 -0.000000254 0.000000086 -0.000000116 42 1 -0.000000084 0.000001057 0.000000416 43 1 0.000000225 0.000001349 0.000000723 44 1 0.000000573 0.000000444 0.000000548 45 1 0.000000470 0.000000061 0.000000410 46 1 -0.000000698 0.000000527 -0.000000261 47 1 -0.000000711 0.000000972 -0.000000069 48 1 -0.000000595 0.000000984 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 RMS 0.000000587 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 0.000000051 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= 4.82D-11 DEPred=-1.72D-11 R=-2.81D+00 Trust test=-2.81D+00 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-4.61338052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11187 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 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D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000028 0.000004 NO Predicted change in Energy=-1.823029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979008 6.698544 2 9 0 -1.994852 10.816557 2.790161 3 9 0 2.389857 9.347516 -0.042766 4 8 0 1.083861 8.428604 4.478996 5 7 0 1.111219 11.213434 5.091373 6 7 0 2.123746 10.940270 5.942235 7 7 0 2.684209 12.647511 4.567203 8 7 0 -0.489079 7.380162 6.492151 9 7 0 3.766017 4.200580 11.973166 10 6 0 3.039605 11.825019 5.587922 11 6 0 1.462964 12.228914 4.281327 12 6 0 -0.109881 10.438920 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474970 7.895319 5.809770 17 6 0 -2.183590 7.277624 8.053904 18 6 0 -0.863879 7.030631 7.772014 19 6 0 2.981156 4.682668 11.262832 20 6 0 0.123823 6.434240 8.682000 21 6 0 -0.110430 6.363696 10.063709 22 6 0 0.820131 5.787979 10.913045 23 6 0 2.016449 5.274526 10.390345 24 6 0 2.266072 5.346416 9.012744 25 6 0 1.325720 5.921534 8.172208 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187495 9.285901 1.973626 28 6 0 1.301715 9.710970 0.658688 29 6 0 0.337330 10.494435 0.043746 30 6 0 -0.781226 10.861125 0.785601 31 6 0 -0.893294 10.436210 2.099750 32 1 0 3.996169 11.881743 6.090247 33 1 0 0.807135 12.628783 3.520618 34 1 0 0.900369 7.982359 5.329519 35 1 0 -2.211013 8.978549 4.143418 36 1 0 -2.733787 7.069899 8.960446 37 1 0 -1.020523 6.777262 10.485574 38 1 0 0.631004 5.740857 11.980034 39 1 0 3.191132 4.949426 8.608506 40 1 0 1.514301 5.970401 7.105662 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460211 10.807775 -0.986852 43 1 0 -1.568147 11.472150 0.357354 44 1 0 -0.941387 11.088181 4.835031 45 1 0 -0.252760 10.114977 6.145854 46 1 0 -0.488802 6.497080 3.635188 47 1 0 -2.263935 6.518200 3.637242 48 1 0 -1.370867 7.426655 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446426 3.885970 5.610343 2.851497 0.000000 6 N 5.936394 5.187844 6.199025 3.087215 1.350480 7 N 7.632557 5.329529 5.677008 4.513099 2.192174 8 N 2.556075 5.270758 7.407016 2.761551 4.383732 9 N 9.349359 12.699856 13.144101 9.012921 10.177777 10 C 7.217042 5.847240 6.185858 4.073117 2.083091 11 C 6.596612 4.021793 5.278196 3.824284 1.345771 12 C 4.088690 3.015638 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882564 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715609 3.808964 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358553 8.776419 4.073327 5.346278 19 C 8.189045 11.583239 12.244468 7.978233 9.177935 20 C 3.982950 7.642464 9.473311 4.750201 6.058733 21 C 4.699424 8.734044 10.830302 6.072825 7.052411 22 C 6.073968 9.959517 11.626011 6.959845 7.963175 23 C 6.764815 10.225822 11.206180 6.764760 8.010566 24 C 6.297195 9.316569 9.900827 5.608242 7.150716 25 C 4.981851 7.997117 8.964124 4.470314 6.127133 26 C 5.267684 2.375002 3.626988 2.359587 3.018938 27 C 6.424919 3.624495 2.348469 2.650014 3.666272 28 C 7.595266 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949385 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716476 31 C 5.610747 1.354533 4.068748 3.687877 3.684014 32 H 8.004074 6.922248 6.827619 4.796023 3.125272 33 H 6.778779 3.415971 5.096021 4.317009 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606465 6.041847 6.850013 37 H 4.423624 8.745548 11.361463 6.575283 7.302147 38 H 6.770361 10.821812 12.674749 7.980892 8.810979 39 H 7.122469 9.755552 9.738056 5.796389 7.478907 40 H 4.926279 7.377190 7.954340 3.623178 5.631095 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597534 5.993737 6.126434 43 H 7.373270 2.555470 4.509984 5.769250 5.445812 44 H 4.151672 2.316261 6.157922 3.361807 2.072339 45 H 3.496627 3.845488 6.772845 2.721916 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389286 6.573072 3.945369 5.962498 48 H 4.611296 3.468071 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443613 0.000000 9 N 9.191986 11.285798 7.632634 0.000000 10 C 1.321785 1.358185 5.746824 9.971514 0.000000 11 C 2.203600 1.322266 5.675263 11.354408 2.087132 12 C 2.434560 3.603242 3.376420 10.049537 3.473545 13 C 3.298533 4.421953 2.970837 10.012506 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743408 6.944873 3.172309 10.365027 6.792022 16 C 4.715934 6.436309 1.304995 8.894183 5.989419 17 C 6.035500 8.042899 2.306719 7.760582 7.351301 18 C 5.249693 7.376251 1.378657 6.862565 6.556950 19 C 8.258420 10.409532 6.486787 1.163181 9.122566 20 C 5.640063 7.879839 2.462896 5.393198 6.865537 21 C 6.551574 8.803858 3.732640 4.832384 7.731845 22 C 7.276981 9.528781 4.877846 3.510262 8.350380 23 C 7.204016 9.418906 5.089920 2.592233 8.186518 24 C 6.382749 8.558251 4.252102 3.510965 7.368857 25 C 5.549534 7.751149 2.871181 4.833634 6.668363 26 C 4.025738 4.383102 4.427475 11.346581 4.661251 27 C 4.400382 4.501912 5.182644 11.510867 4.789632 28 C 5.486600 5.080457 6.532143 12.823985 5.637979 29 C 6.179177 5.532200 7.208577 13.916881 6.309567 30 C 5.919122 5.431476 6.690827 13.791370 6.212095 31 C 4.911344 4.876137 5.366191 12.572852 5.437264 32 H 2.101011 2.151116 6.367355 9.677912 1.081925 33 H 3.232455 2.149208 6.169132 12.297770 3.147015 34 H 3.259035 5.052410 1.909167 8.164058 4.405580 35 H 5.086672 6.132216 3.322114 10.948005 6.144752 36 H 6.905432 8.931126 3.350740 7.717313 8.204702 37 H 6.918019 9.122060 4.073493 5.635883 8.121052 38 H 8.106614 10.337678 5.835989 3.492965 9.147539 39 H 6.643683 8.709168 4.891972 3.494596 7.511369 40 H 5.140484 7.238525 2.525342 5.647573 6.237518 41 H 4.191264 4.574254 4.924600 10.701387 4.596522 42 H 7.127212 6.259259 8.281616 14.917957 7.135525 43 H 6.715941 6.098101 7.452817 14.705649 6.979594 44 H 3.262333 3.955779 4.086568 10.979603 4.118018 45 H 2.523955 4.187081 2.766764 9.224328 3.751692 46 H 5.647106 6.983154 2.990330 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087270 6.954634 4.179378 11.327153 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524002 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969518 2.522641 1.504326 2.481264 17 C 7.214220 4.789518 4.817902 3.915590 4.672661 18 C 6.679913 4.387726 4.270431 3.670836 4.346816 19 C 10.391928 8.972295 8.928729 8.920190 9.263473 20 C 7.398478 5.368948 5.283189 4.933639 5.478400 21 C 8.385242 6.411792 6.528675 6.146393 6.769188 22 C 9.267068 7.491982 7.595339 7.344705 7.885270 23 C 9.273077 7.683510 7.629576 7.543539 7.934340 24 C 8.390475 6.839745 6.598442 6.599148 6.872935 25 C 7.412208 5.641174 5.343157 5.237149 5.562522 26 C 3.318751 2.518393 1.525001 2.538000 2.998040 27 C 3.750026 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729557 3.809677 4.770186 4.655597 29 C 4.715142 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400057 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220391 6.637049 7.642808 33 H 1.081057 2.859019 3.599930 4.874423 5.924536 34 H 4.410039 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131563 5.747473 5.877198 4.951753 5.671777 37 H 8.624436 6.564691 6.820886 6.312933 7.046941 38 H 10.102333 8.352765 8.556910 8.275473 8.863716 39 H 8.643031 7.296960 6.939634 7.074879 7.214818 40 H 6.866475 5.154994 4.627421 4.613631 4.791176 41 H 4.043570 3.828276 2.726058 3.862698 3.817681 42 H 5.547870 6.138120 5.438361 6.176545 6.057201 43 H 5.015764 5.080938 4.701113 5.099687 5.347009 44 H 2.718228 1.091119 2.189606 2.811995 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089401 4.226982 2.788240 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486884 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291531 6.763581 27 C 4.872210 7.236516 6.551006 10.521232 7.366522 28 C 6.127007 8.529815 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731898 9.097777 31 C 4.534173 6.862469 6.616148 11.492463 7.770220 32 H 6.775220 7.952564 7.069773 8.922588 7.168510 33 H 5.731832 7.624304 7.225369 11.305264 8.091918 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940668 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408586 40 H 3.784229 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131445 6.270167 9.754733 6.898843 42 H 7.643389 10.059171 9.630045 13.925763 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876387 44 H 3.380709 5.140482 5.009550 9.886029 6.131314 45 H 2.556097 3.926746 3.539923 8.133367 4.485719 46 H 2.767021 4.796520 4.187922 8.574011 5.084248 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036863 9.077972 9.032040 7.923385 6.713091 27 C 8.699042 9.606436 9.360526 8.138307 7.054111 28 C 10.082302 10.989705 10.719049 9.474680 8.415068 29 C 10.847265 11.854344 11.709782 10.519747 9.378711 30 C 10.332479 11.439680 11.458105 10.362621 9.132400 31 C 8.979025 10.110195 10.190366 9.147518 7.885497 32 H 7.943639 8.395270 8.128066 7.365102 6.854921 33 H 9.105233 10.071977 10.136107 9.237143 8.178838 34 H 5.104345 5.999792 5.847218 4.730697 3.536779 35 H 6.804391 8.074367 8.403291 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041554 8.664539 7.390555 6.407677 42 H 11.924360 12.920350 12.746738 11.536009 10.416949 43 H 11.065015 12.224413 12.325614 11.275709 10.012778 44 H 7.095796 8.254534 8.567899 7.791595 6.555209 45 H 5.426044 6.526876 6.826051 6.107597 4.917588 46 H 6.441028 7.428549 7.307740 6.150729 4.920193 47 H 6.779449 7.936119 8.091526 7.126714 5.814426 48 H 7.832110 8.935127 8.935181 7.822339 6.540124 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629884 5.619040 6.440044 7.202215 7.211410 33 H 3.172095 3.703069 4.116903 4.106678 3.623234 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059574 4.106498 36 H 7.302219 8.312807 9.601027 10.033282 9.220303 37 H 8.340928 9.144499 10.515090 11.166598 10.527330 38 H 10.056274 10.630391 12.016011 12.851370 12.390596 39 H 8.145712 8.175647 9.457367 10.594641 10.579492 40 H 5.894203 6.118589 7.456575 8.468932 8.314553 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994404 4.058953 45 H 3.462985 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653529 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192166 3.926551 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474603 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036653 4.986989 0.000000 35 H 2.835091 7.123748 4.777165 3.475619 0.000000 36 H 7.860574 8.756951 8.545820 5.217596 5.207686 37 H 9.150199 8.398918 9.278536 5.632672 6.818055 38 H 11.044901 9.150104 10.910374 7.023264 8.942720 39 H 9.441993 7.419348 9.515385 5.019764 8.084182 40 H 7.127350 6.491125 7.595174 2.753102 5.630436 41 H 3.369629 5.282281 4.264291 3.172367 4.523661 42 H 3.390745 7.983842 4.873779 6.933488 6.066398 43 H 2.136478 7.999715 4.121408 6.557029 4.578821 44 H 2.812320 5.156042 2.675531 3.644546 2.557505 45 H 4.109068 4.601950 3.786088 2.558157 3.022578 46 H 4.247108 7.425421 6.268202 2.647000 3.063004 47 H 4.426437 8.600798 6.839905 3.875614 2.512435 48 H 3.062674 7.887858 5.748540 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312342 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763966 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804973 10.087233 7.326275 5.427392 42 H 11.096039 12.249660 13.922750 11.569316 9.486837 43 H 9.734049 11.176882 13.144225 11.544616 9.236362 44 H 6.031446 7.107666 9.061862 8.306692 6.113742 45 H 4.832176 5.528379 7.345176 6.678919 4.606652 46 H 5.807448 6.876701 8.453537 6.377385 4.041535 47 H 5.372302 6.965115 8.864937 7.545347 5.158012 48 H 6.703054 8.112083 9.924218 8.087378 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994784 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824393 48 H 3.557190 5.128729 4.539436 4.414293 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845361795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000028 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2652 427. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2797 368. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000063 0.000000638 0.000000234 2 9 0.000000383 0.000001021 0.000000660 3 9 -0.000000331 0.000000408 -0.000000080 4 8 -0.000000108 -0.000000088 0.000000106 5 7 0.000000565 -0.000000159 0.000000583 6 7 0.000000639 -0.000000549 0.000000076 7 7 0.000001139 -0.000000463 0.000000691 8 7 -0.000000118 0.000000047 -0.000000105 9 7 -0.000000395 -0.000002008 -0.000001064 10 6 0.000000888 -0.000000554 0.000000220 11 6 0.000000835 -0.000000215 0.000000324 12 6 0.000000392 0.000000250 0.000000411 13 6 -0.000000026 0.000000222 0.000000125 14 6 -0.000000128 0.000000673 0.000000127 15 6 -0.000000589 0.000000771 -0.000000112 16 6 -0.000000186 0.000000462 0.000000109 17 6 -0.000000072 0.000000168 0.000000108 18 6 -0.000000173 -0.000000078 -0.000000212 19 6 -0.000000463 -0.000001626 -0.000001005 20 6 -0.000000195 -0.000000514 -0.000000351 21 6 -0.000000084 -0.000000695 -0.000000229 22 6 -0.000000170 -0.000001055 -0.000000482 23 6 -0.000000244 -0.000001308 -0.000000750 24 6 -0.000000377 -0.000001126 -0.000000680 25 6 -0.000000370 -0.000000693 -0.000000587 26 6 -0.000000060 0.000000572 0.000000126 27 6 -0.000000187 0.000000399 0.000000050 28 6 -0.000000184 0.000000577 0.000000107 29 6 -0.000000079 0.000000916 0.000000326 30 6 0.000000095 0.000001093 0.000000536 31 6 0.000000151 0.000000858 0.000000516 32 1 0.000000887 -0.000001050 0.000000207 33 1 0.000000803 0.000000235 0.000000605 34 1 -0.000000168 -0.000000054 -0.000000243 35 1 -0.000000000 0.000000868 0.000000337 36 1 -0.000000036 0.000000195 0.000000056 37 1 0.000000077 -0.000000539 -0.000000162 38 1 -0.000000043 -0.000001199 -0.000000519 39 1 -0.000000593 -0.000001255 -0.000000920 40 1 -0.000000470 -0.000000585 -0.000000547 41 1 -0.000000295 0.000000121 -0.000000161 42 1 -0.000000088 0.000001087 0.000000355 43 1 0.000000224 0.000001368 0.000000691 44 1 0.000000601 0.000000431 0.000000585 45 1 0.000000483 -0.000000010 0.000000293 46 1 -0.000000707 0.000000517 -0.000000260 47 1 -0.000000689 0.000000985 -0.000000077 48 1 -0.000000597 0.000000941 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 RMS 0.000000586 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 0.000000043 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= -4.32D-11 DEPred=-1.82D-11 R= 2.37D+00 Trust test= 2.37D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.69816349D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 -0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 -0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00000 -0.00000 3.11677 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11409 -0.00000 0.00000 -0.00000 -0.00000 -3.11409 D13 0.03886 0.00000 0.00000 0.00000 0.00000 0.03886 D14 -1.55657 -0.00000 0.00000 -0.00002 -0.00002 -1.55659 D15 2.58039 -0.00000 0.00000 -0.00002 -0.00002 2.58037 D16 0.54179 -0.00000 0.00000 -0.00002 -0.00002 0.54177 D17 1.55218 -0.00000 0.00000 -0.00002 -0.00002 1.55216 D18 -0.59404 -0.00000 0.00000 -0.00002 -0.00002 -0.59406 D19 -2.63264 -0.00000 0.00000 -0.00002 -0.00002 -2.63266 D20 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 -0.00000 0.00000 -0.00000 -0.00000 3.13177 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D27 -3.12397 0.00000 0.00000 0.00000 0.00000 -3.12397 D28 0.01389 -0.00000 0.00000 -0.00000 -0.00000 0.01389 D29 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92767 0.00000 0.00000 -0.00001 -0.00001 0.92766 D31 3.04236 -0.00000 0.00000 -0.00001 -0.00001 3.04235 D32 -1.12670 -0.00000 0.00000 -0.00001 -0.00001 -1.12672 D33 3.05632 0.00000 0.00000 -0.00001 -0.00001 3.05632 D34 -1.11217 -0.00000 0.00000 -0.00001 -0.00001 -1.11218 D35 1.00195 -0.00000 0.00000 -0.00001 -0.00001 1.00194 D36 -1.13998 0.00000 0.00000 -0.00001 -0.00001 -1.13999 D37 0.97471 -0.00000 0.00000 -0.00001 -0.00001 0.97470 D38 3.08884 -0.00000 0.00000 -0.00001 -0.00001 3.08883 D39 -1.05738 -0.00000 0.00000 -0.00000 -0.00000 -1.05738 D40 1.07234 -0.00000 0.00000 -0.00000 -0.00000 1.07234 D41 3.13638 -0.00000 0.00000 -0.00000 -0.00000 3.13638 D42 3.11621 -0.00000 0.00000 -0.00000 -0.00000 3.11621 D43 -1.03726 -0.00000 0.00000 -0.00000 -0.00000 -1.03726 D44 1.02678 -0.00000 0.00000 -0.00000 -0.00000 1.02678 D45 1.00881 0.00000 0.00000 -0.00000 -0.00000 1.00880 D46 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D47 -1.08062 0.00000 0.00000 -0.00000 -0.00000 -1.08063 D48 -0.01117 0.00000 0.00000 0.00000 0.00000 -0.01116 D49 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D50 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 D51 -1.05718 0.00000 0.00000 0.00000 0.00000 -1.05718 D52 -2.10988 0.00000 0.00000 0.00000 0.00000 -2.10988 D53 1.04491 0.00000 0.00000 0.00000 0.00000 1.04491 D54 1.00813 0.00000 0.00000 0.00000 0.00000 1.00813 D55 3.10308 -0.00000 0.00000 0.00000 0.00000 3.10308 D56 -1.09005 -0.00000 0.00000 0.00000 0.00000 -1.09004 D57 -1.13159 0.00000 0.00000 -0.00000 -0.00000 -1.13159 D58 0.96336 0.00000 0.00000 -0.00000 -0.00000 0.96336 D59 3.05342 0.00000 0.00000 -0.00000 -0.00000 3.05342 D60 3.08706 0.00000 0.00000 0.00000 0.00000 3.08706 D61 -1.10117 -0.00000 0.00000 0.00000 0.00000 -1.10117 D62 0.98889 -0.00000 0.00000 0.00000 0.00000 0.98889 D63 2.36256 0.00000 0.00000 0.00001 0.00001 2.36257 D64 -0.80744 0.00000 0.00000 0.00000 0.00000 -0.80744 D65 -1.76949 0.00000 0.00000 0.00001 0.00001 -1.76949 D66 1.34369 -0.00000 0.00000 0.00000 0.00000 1.34369 D67 0.30225 0.00000 0.00000 0.00001 0.00001 0.30226 D68 -2.86775 -0.00000 0.00000 0.00000 0.00000 -2.86775 D69 -0.01287 -0.00000 0.00000 0.00000 0.00000 -0.01287 D70 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D71 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02277 0.00000 0.00000 0.00000 0.00000 -0.02276 D73 2.86924 0.00000 0.00000 0.00002 0.00002 2.86926 D74 -0.27351 0.00000 0.00000 0.00002 0.00002 -0.27349 D75 -0.28817 0.00000 0.00000 0.00002 0.00002 -0.28815 D76 2.85226 0.00000 0.00000 0.00002 0.00002 2.85229 D77 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D78 -0.02986 0.00000 0.00000 0.00000 0.00000 -0.02986 D79 -0.01006 -0.00000 0.00000 0.00000 0.00000 -0.01006 D80 3.11287 0.00000 0.00000 0.00000 0.00000 3.11288 D81 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D82 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D83 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00631 0.00000 0.00000 -0.00000 -0.00000 0.00631 D86 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D87 -3.11687 -0.00000 0.00000 -0.00000 -0.00000 -3.11687 D88 0.01531 -0.00000 0.00000 -0.00000 -0.00000 0.01531 D89 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D90 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D92 -3.13152 -0.00000 0.00000 -0.00000 -0.00000 -3.13152 D93 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D94 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D95 -0.00376 -0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13299 0.00000 0.00000 0.00000 0.00000 -3.13299 D99 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D100 0.00486 -0.00000 0.00000 0.00000 0.00000 0.00486 D101 -3.12885 -0.00000 0.00000 0.00000 0.00000 -3.12885 D102 0.01315 -0.00000 0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.941220D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979009 6.698545 2 9 0 -1.994854 10.816560 2.790160 3 9 0 2.389846 9.347509 -0.042774 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111224 11.213432 5.091374 6 7 0 2.123735 10.940273 5.942257 7 7 0 2.684235 12.647486 4.567207 8 7 0 -0.489078 7.380169 6.492153 9 7 0 3.766022 4.200585 11.973165 10 6 0 3.039606 11.825009 5.587946 11 6 0 1.462992 12.228894 4.281316 12 6 0 -0.109882 10.438927 5.113590 13 6 0 -0.053388 9.196323 4.181820 14 6 0 -1.352374 8.343996 4.379156 15 6 0 -1.368981 7.118757 3.455546 16 6 0 -1.474970 7.895325 5.809772 17 6 0 -2.183590 7.277623 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981160 4.682672 11.262832 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110440 6.363672 10.063706 22 6 0 0.820121 5.787956 10.913041 23 6 0 2.016452 5.274530 10.390344 24 6 0 2.266087 5.346446 9.012747 25 6 0 1.325735 5.921563 8.172211 26 6 0 0.070942 9.646302 2.730031 27 6 0 1.187488 9.285898 1.973621 28 6 0 1.301707 9.710965 0.658682 29 6 0 0.337321 10.494429 0.043740 30 6 0 -0.781233 10.861122 0.785597 31 6 0 -0.893299 10.436210 2.099747 32 1 0 3.996162 11.881734 6.090286 33 1 0 0.807179 12.628755 3.520589 34 1 0 0.900366 7.982367 5.329520 35 1 0 -2.211015 8.978554 4.143421 36 1 0 -2.733788 7.069897 8.960446 37 1 0 -1.020544 6.777215 10.485570 38 1 0 0.630985 5.740812 11.980028 39 1 0 3.191157 4.949477 8.608511 40 1 0 1.514325 5.970450 7.105669 41 1 0 1.960581 8.673583 2.420551 42 1 0 0.460200 10.807767 -0.986859 43 1 0 -1.568155 11.472148 0.357351 44 1 0 -0.941383 11.088193 4.835020 45 1 0 -0.252768 10.114987 6.145848 46 1 0 -0.488808 6.497083 3.635189 47 1 0 -2.263941 6.518205 3.637248 48 1 0 -1.370873 7.426657 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926376 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246522 4.795454 0.000000 5 N 5.446428 3.885976 5.610350 2.851489 0.000000 6 N 5.936382 5.187851 6.199057 3.087220 1.350480 7 N 7.632560 5.329546 5.677010 4.513081 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383726 9 N 9.349360 12.699858 13.144104 9.012922 10.177771 10 C 7.217035 5.847253 6.185887 4.073112 2.083092 11 C 6.596622 4.021807 5.278181 3.824262 1.345771 12 C 4.088695 3.015634 5.833346 2.422624 1.446184 13 C 4.036798 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715605 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345604 9.526643 4.978048 5.926463 18 C 2.543279 6.358555 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978234 9.177928 20 C 3.982950 7.642466 9.473313 4.750202 6.058730 21 C 4.699424 8.734054 10.830312 6.072834 7.052427 22 C 6.073968 9.959525 11.626020 6.959853 7.963187 23 C 6.764816 10.225824 11.206183 6.764761 8.010561 24 C 6.297196 9.316563 9.900822 5.608235 7.150692 25 C 4.981853 7.997110 8.964118 4.470305 6.127108 26 C 5.267685 2.375001 3.626988 2.359588 3.018944 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595266 4.078340 1.344689 4.035678 4.684277 29 C 7.843591 3.617407 2.352822 4.949387 5.156986 30 C 6.931107 2.343744 3.610120 4.799675 4.716485 31 C 5.610748 1.354533 4.068748 3.687878 3.684022 32 H 8.004060 6.922262 6.827662 4.796022 3.125272 33 H 6.778798 3.415988 5.095976 4.316980 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246684 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256440 10.606465 6.041848 6.850015 37 H 4.423623 8.745565 11.361478 6.575298 7.302178 38 H 6.770360 10.821825 12.674763 7.980904 8.811001 39 H 7.122470 9.755541 9.738045 5.796375 7.478870 40 H 4.926282 7.377176 7.954325 3.623156 5.631051 41 H 6.561192 4.513804 2.589675 2.250744 3.782266 42 H 8.877062 4.504802 2.597535 5.993740 6.126444 43 H 7.373271 2.555470 4.509985 5.769251 5.445822 44 H 4.151687 2.316255 6.157917 3.361806 2.072340 45 H 3.496627 3.845479 6.772849 2.721918 2.044253 46 H 4.208789 4.651895 5.471653 2.629845 5.188884 47 H 3.463751 4.389284 6.573070 3.945371 5.962497 48 H 4.611292 3.468070 4.882076 3.364861 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450114 6.443599 0.000000 9 N 9.191972 11.285771 7.632635 0.000000 10 C 1.321785 1.358185 5.746808 9.971487 0.000000 11 C 2.203600 1.322266 5.675254 11.354393 2.087132 12 C 2.434559 3.603242 3.376422 10.049543 3.473545 13 C 3.298540 4.421949 2.970838 10.012510 4.295788 14 C 4.611645 5.903355 2.477701 10.051607 5.733072 15 C 5.743412 6.944869 3.172310 10.365029 6.792024 16 C 4.715923 6.436302 1.304995 8.894184 5.989409 17 C 6.035487 8.042898 2.306719 7.760583 7.351289 18 C 5.249679 7.376241 1.378657 6.862566 6.556934 19 C 8.258405 10.409506 6.486788 1.163181 9.122539 20 C 5.640049 7.879824 2.462897 5.393198 6.865517 21 C 6.551577 8.803865 3.732643 4.832384 7.731845 22 C 7.276983 9.528783 4.877848 3.510261 8.350375 23 C 7.204002 9.418883 5.089921 2.592233 8.186492 24 C 6.382717 8.558205 4.252101 3.510965 7.368811 25 C 5.549500 7.751105 2.871180 4.833634 6.668317 26 C 4.025756 4.383106 4.427476 11.346584 4.661267 27 C 4.400408 4.501912 5.182645 11.510870 4.789653 28 C 5.486629 5.080464 6.532144 12.823988 5.638007 29 C 6.179203 5.532216 7.208577 13.916884 6.309597 30 C 5.919142 5.431495 6.690828 13.791373 6.212121 31 C 4.911360 4.876151 5.366192 12.572855 5.437282 32 H 2.101011 2.151116 6.367335 9.677875 1.081925 33 H 3.232455 2.149209 6.169127 12.297758 3.147015 34 H 3.259031 5.052390 1.909166 8.164060 4.405568 35 H 5.086670 6.132221 3.322114 10.948007 6.144753 36 H 6.905418 8.931127 3.350740 7.717315 8.204689 37 H 6.918037 9.122089 4.073498 5.635882 8.121069 38 H 8.106625 10.337693 5.835992 3.492965 9.147547 39 H 6.643639 8.709102 4.891969 3.494597 7.511306 40 H 5.140433 7.238459 2.525338 5.647573 6.237454 41 H 4.191291 4.574245 4.924601 10.701391 4.596539 42 H 7.127240 6.259277 8.281617 14.917961 7.135557 43 H 6.715959 6.098124 7.452817 14.705652 6.979620 44 H 3.262330 3.955784 4.086577 10.979614 4.118018 45 H 2.523948 4.187082 2.766766 9.224340 3.751688 46 H 5.647112 6.983145 2.990331 9.638429 6.682047 47 H 6.642247 7.932046 3.470390 10.546058 7.752097 48 H 6.087279 6.954633 4.179379 11.327155 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214227 4.789526 4.817904 3.915590 4.672657 18 C 6.679912 4.387733 4.270434 3.670837 4.346815 19 C 10.391913 8.972301 8.928732 8.920191 9.263474 20 C 7.398472 5.368955 5.283192 4.933640 5.478400 21 C 8.385259 6.411814 6.528687 6.146397 6.769185 22 C 9.267079 7.492001 7.595349 7.344709 7.885268 23 C 9.273065 7.683518 7.629579 7.543541 7.934341 24 C 8.390441 6.839739 6.598437 6.599147 6.872940 25 C 7.412175 5.641165 5.343150 5.237148 5.562527 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750011 3.587764 2.534549 3.622800 3.664442 28 C 4.414687 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373488 4.400055 3.851707 4.424454 4.634584 31 C 3.677644 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220396 6.637047 7.642812 33 H 1.081057 2.859021 3.599916 4.874420 5.924524 34 H 4.410020 2.664942 1.923682 2.471600 3.067171 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131572 5.747482 5.877201 4.951752 5.671773 37 H 8.624473 6.564725 6.820904 6.312940 7.046936 38 H 10.102357 8.352792 8.556925 8.275478 8.863712 39 H 8.642979 7.296944 6.939623 7.074877 7.214824 40 H 6.866420 5.154970 4.627404 4.613627 4.791186 41 H 4.043548 3.828279 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057199 43 H 5.015776 5.080936 4.701112 5.099686 5.347007 44 H 2.718236 1.091119 2.189607 2.812000 4.224004 45 H 3.299836 1.091289 2.177408 2.732534 4.178642 46 H 6.089389 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241325 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979282 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756493 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366525 28 C 6.127007 8.529816 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224133 7.968031 12.731901 9.097779 31 C 4.534173 6.862471 6.616150 11.492465 7.770222 32 H 6.775207 7.952545 7.069751 8.922552 7.168483 33 H 5.731834 7.624320 7.225374 11.305253 8.091918 34 H 2.424962 4.174892 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888303 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059172 9.630046 13.925766 10.617331 43 H 6.521597 8.786906 8.671810 13.628013 9.876390 44 H 3.380719 5.140499 5.009564 9.886041 6.131328 45 H 2.556095 3.926752 3.539931 8.133379 4.485730 46 H 2.767021 4.796516 4.187920 8.574013 5.084248 47 H 2.690501 4.482189 4.395345 9.435560 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036874 9.077982 9.032043 7.923380 6.713085 27 C 8.699052 9.606446 9.360529 8.138302 7.054104 28 C 10.082312 10.989714 10.719052 9.474675 8.415062 29 C 10.847275 11.854354 11.709785 10.519742 9.378706 30 C 10.332489 11.439689 11.458108 10.362616 9.132395 31 C 8.979036 10.110205 10.190368 9.147513 7.885491 32 H 7.943630 8.395257 8.128032 7.365048 6.854869 33 H 9.105256 10.071994 10.136100 9.237113 8.178809 34 H 5.104354 5.999800 5.847220 4.730691 3.536771 35 H 6.804396 8.074371 8.403293 7.546323 6.171300 36 H 2.932216 4.252796 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248796 9.041564 8.664542 7.390550 6.407670 42 H 11.924370 12.920359 12.746741 11.536004 10.416944 43 H 11.065025 12.224422 12.325617 11.275704 10.012773 44 H 7.095824 8.254560 8.567911 7.791593 6.555206 45 H 5.426070 6.526900 6.826063 6.107596 4.917583 46 H 6.441024 7.428546 7.307741 6.150735 4.920199 47 H 6.779440 7.936112 8.091527 7.126722 5.814434 48 H 7.832108 8.935126 8.935182 7.822343 6.540128 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629904 5.619070 6.440082 7.202254 7.211441 33 H 3.172074 3.703031 4.116865 4.106653 3.623225 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106498 36 H 7.302221 8.312809 9.601028 10.033283 9.220304 37 H 8.340946 9.144516 10.515107 11.166615 10.527348 38 H 10.056288 10.630405 12.016025 12.851384 12.390610 39 H 8.145700 8.175635 9.457356 10.594630 10.579481 40 H 5.894188 6.118573 7.456561 8.468918 8.314540 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995993 4.936599 4.994397 4.058945 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324186 3.653528 4.732290 5.436890 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474625 0.000000 33 H 3.117318 4.163052 0.000000 34 H 4.435089 5.036644 4.986967 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860576 8.756929 8.545841 5.217595 5.207685 37 H 9.150217 8.398927 9.278581 5.632685 6.818062 38 H 11.044915 9.150103 10.910404 7.023275 8.942725 39 H 9.441982 7.419277 9.515336 5.019754 8.084179 40 H 7.127336 6.491055 7.595122 2.753082 5.630432 41 H 3.369629 5.282308 4.264248 3.172370 4.523660 42 H 3.390745 7.983885 4.873754 6.933489 6.066398 43 H 2.136478 7.999745 4.121411 6.557029 4.578821 44 H 2.812314 5.156040 2.675543 3.644547 2.557509 45 H 4.109063 4.601945 3.786094 2.558159 3.022569 46 H 4.247107 7.425423 6.268183 2.647003 3.063004 47 H 4.426435 8.600798 6.839898 3.875615 2.512435 48 H 3.062672 7.887869 5.748526 3.742694 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312330 0.000000 38 H 4.712328 2.456640 0.000000 39 H 6.302778 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804990 10.087248 7.326263 5.427375 42 H 11.096040 12.249677 13.922764 11.569305 9.486824 43 H 9.734051 11.176899 13.144239 11.544606 9.236349 44 H 6.031464 7.107708 9.061896 8.306681 6.113725 45 H 4.832182 5.528416 7.345207 6.678909 4.606632 46 H 5.807444 6.876695 8.453532 6.377394 4.041548 47 H 5.372295 6.965101 8.864926 7.545360 5.158030 48 H 6.703050 8.112080 9.924215 8.087384 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481227 5.994777 4.537596 0.000000 45 H 4.566662 7.201651 6.089238 1.771889 0.000000 46 H 3.494567 6.391083 6.054789 4.766834 4.410028 47 H 4.896181 6.870491 5.981921 4.905976 4.824389 48 H 3.557189 5.128727 4.539435 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845303261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000019 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1501. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2422 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2367 1274. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000053 0.000000622 0.000000255 2 9 0.000000245 0.000001079 0.000000609 3 9 -0.000000388 0.000000428 -0.000000059 4 8 -0.000000130 0.000000044 -0.000000271 5 7 0.000000719 -0.000000056 0.000000192 6 7 0.000000713 -0.000000593 0.000000399 7 7 0.000000746 -0.000000478 0.000000304 8 7 -0.000000198 0.000000009 -0.000000103 9 7 -0.000000438 -0.000001989 -0.000001109 10 6 0.000000846 -0.000000790 0.000000302 11 6 0.000000839 0.000000057 0.000000621 12 6 0.000000475 0.000000115 0.000000343 13 6 0.000000072 0.000000377 0.000000183 14 6 -0.000000180 0.000000570 0.000000148 15 6 -0.000000554 0.000000782 -0.000000024 16 6 -0.000000142 0.000000370 0.000000053 17 6 -0.000000015 0.000000227 -0.000000018 18 6 -0.000000122 -0.000000104 -0.000000054 19 6 -0.000000351 -0.000001684 -0.000000908 20 6 -0.000000197 -0.000000484 -0.000000344 21 6 -0.000000057 -0.000000664 -0.000000387 22 6 -0.000000100 -0.000001061 -0.000000546 23 6 -0.000000364 -0.000001254 -0.000000721 24 6 -0.000000491 -0.000001089 -0.000000779 25 6 -0.000000394 -0.000000739 -0.000000514 26 6 0.000000064 0.000000504 0.000000308 27 6 -0.000000151 0.000000363 0.000000044 28 6 -0.000000198 0.000000582 0.000000086 29 6 -0.000000043 0.000000932 0.000000357 30 6 0.000000127 0.000001081 0.000000500 31 6 0.000000126 0.000000921 0.000000400 32 1 0.000000963 -0.000001047 0.000000205 33 1 0.000000890 0.000000180 0.000000721 34 1 -0.000000133 -0.000000185 -0.000000074 35 1 -0.000000038 0.000000875 0.000000353 36 1 0.000000005 0.000000174 0.000000081 37 1 0.000000072 -0.000000497 -0.000000154 38 1 -0.000000027 -0.000001186 -0.000000505 39 1 -0.000000587 -0.000001281 -0.000000904 40 1 -0.000000488 -0.000000587 -0.000000572 41 1 -0.000000261 0.000000090 -0.000000123 42 1 -0.000000085 0.000001064 0.000000398 43 1 0.000000223 0.000001355 0.000000712 44 1 0.000000586 0.000000431 0.000000571 45 1 0.000000480 0.000000062 0.000000367 46 1 -0.000000704 0.000000527 -0.000000264 47 1 -0.000000707 0.000000970 -0.000000073 48 1 -0.000000596 0.000000974 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001989 RMS 0.000000586 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 0.000000040 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= 3.41D-11 DEPred=-8.94D-12 R=-3.81D+00 Trust test=-3.81D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.40121891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 -0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 -0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 -0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00000 0.00000 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 -0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 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D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.178615D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979009 6.698544 2 9 0 -1.994852 10.816557 2.790160 3 9 0 2.389857 9.347516 -0.042766 4 8 0 1.083861 8.428605 4.478996 5 7 0 1.111219 11.213435 5.091373 6 7 0 2.123745 10.940271 5.942236 7 7 0 2.684209 12.647511 4.567202 8 7 0 -0.489079 7.380162 6.492151 9 7 0 3.766017 4.200578 11.973165 10 6 0 3.039604 11.825020 5.587923 11 6 0 1.462965 12.228913 4.281326 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474970 7.895319 5.809770 17 6 0 -2.183590 7.277625 8.053904 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981156 4.682666 11.262832 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110430 6.363695 10.063709 22 6 0 0.820131 5.787978 10.913045 23 6 0 2.016448 5.274525 10.390344 24 6 0 2.266072 5.346416 9.012743 25 6 0 1.325721 5.921535 8.172208 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187494 9.285900 1.973626 28 6 0 1.301715 9.710969 0.658688 29 6 0 0.337330 10.494434 0.043745 30 6 0 -0.781226 10.861124 0.785600 31 6 0 -0.893295 10.436210 2.099749 32 1 0 3.996168 11.881745 6.090248 33 1 0 0.807136 12.628782 3.520616 34 1 0 0.900369 7.982360 5.329519 35 1 0 -2.211013 8.978548 4.143419 36 1 0 -2.733786 7.069901 8.960447 37 1 0 -1.020523 6.777260 10.485574 38 1 0 0.631004 5.740855 11.980034 39 1 0 3.191132 4.949426 8.608506 40 1 0 1.514302 5.970402 7.105662 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460211 10.807774 -0.986853 43 1 0 -1.568148 11.472149 0.357354 44 1 0 -0.941387 11.088182 4.835031 45 1 0 -0.252760 10.114978 6.145854 46 1 0 -0.488802 6.497080 3.635188 47 1 0 -2.263935 6.518200 3.637243 48 1 0 -1.370866 7.426654 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446426 3.885970 5.610343 2.851496 0.000000 6 N 5.936393 5.187844 6.199026 3.087215 1.350480 7 N 7.632557 5.329529 5.677008 4.513099 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383732 9 N 9.349359 12.699857 13.144101 9.012921 10.177779 10 C 7.217041 5.847240 6.185859 4.073117 2.083091 11 C 6.596612 4.021793 5.278195 3.824283 1.345771 12 C 4.088689 3.015638 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882564 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715609 3.808965 5.597711 2.963035 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345601 9.526643 4.978048 5.926462 18 C 2.543279 6.358553 8.776419 4.073327 5.346278 19 C 8.189045 11.583239 12.244468 7.978234 9.177936 20 C 3.982950 7.642465 9.473311 4.750201 6.058734 21 C 4.699424 8.734044 10.830302 6.072825 7.052413 22 C 6.073968 9.959517 11.626011 6.959845 7.963176 23 C 6.764815 10.225822 11.206180 6.764760 8.010567 24 C 6.297195 9.316569 9.900827 5.608242 7.150717 25 C 4.981852 7.997117 8.964124 4.470314 6.127133 26 C 5.267684 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949385 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716476 31 C 5.610747 1.354533 4.068748 3.687877 3.684014 32 H 8.004073 6.922248 6.827621 4.796023 3.125272 33 H 6.778779 3.415971 5.096018 4.317007 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606464 6.041847 6.850012 37 H 4.423624 8.745549 11.361463 6.575283 7.302148 38 H 6.770361 10.821813 12.674749 7.980892 8.810981 39 H 7.122469 9.755552 9.738056 5.796389 7.478908 40 H 4.926279 7.377190 7.954339 3.623177 5.631095 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126434 43 H 7.373270 2.555470 4.509985 5.769250 5.445812 44 H 4.151671 2.316261 6.157922 3.361807 2.072339 45 H 3.496626 3.845488 6.772845 2.721916 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389286 6.573072 3.945369 5.962498 48 H 4.611296 3.468071 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443612 0.000000 9 N 9.191987 11.285799 7.632634 0.000000 10 C 1.321785 1.358185 5.746825 9.971515 0.000000 11 C 2.203600 1.322266 5.675263 11.354409 2.087132 12 C 2.434560 3.603242 3.376420 10.049538 3.473545 13 C 3.298534 4.421953 2.970837 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172308 10.365027 6.792023 16 C 4.715933 6.436308 1.304995 8.894183 5.989419 17 C 6.035500 8.042899 2.306719 7.760582 7.351300 18 C 5.249692 7.376251 1.378657 6.862565 6.556950 19 C 8.258421 10.409533 6.486787 1.163181 9.122567 20 C 5.640063 7.879839 2.462896 5.393198 6.865537 21 C 6.551574 8.803859 3.732641 4.832384 7.731846 22 C 7.276983 9.528782 4.877846 3.510262 8.350381 23 C 7.204017 9.418907 5.089920 2.592233 8.186518 24 C 6.382750 8.558251 4.252102 3.510965 7.368858 25 C 5.549535 7.751149 2.871181 4.833634 6.668363 26 C 4.025739 4.383102 4.427475 11.346582 4.661252 27 C 4.400383 4.501913 5.182644 11.510867 4.789633 28 C 5.486601 5.080457 6.532143 12.823985 5.637981 29 C 6.179178 5.532201 7.208577 13.916881 6.309568 30 C 5.919122 5.431476 6.690827 13.791370 6.212096 31 C 4.911345 4.876137 5.366191 12.572853 5.437264 32 H 2.101011 2.151116 6.367355 9.677913 1.081925 33 H 3.232455 2.149208 6.169133 12.297771 3.147015 34 H 3.259035 5.052410 1.909167 8.164058 4.405580 35 H 5.086672 6.132217 3.322114 10.948005 6.144752 36 H 6.905431 8.931126 3.350740 7.717313 8.204701 37 H 6.918020 9.122061 4.073494 5.635883 8.121053 38 H 8.106615 10.337679 5.835989 3.492965 9.147540 39 H 6.643684 8.709168 4.891972 3.494596 7.511369 40 H 5.140485 7.238525 2.525342 5.647573 6.237518 41 H 4.191265 4.574254 4.924600 10.701387 4.596523 42 H 7.127213 6.259259 8.281616 14.917957 7.135526 43 H 6.715941 6.098101 7.452817 14.705649 6.979595 44 H 3.262333 3.955779 4.086568 10.979604 4.118018 45 H 2.523954 4.187081 2.766764 9.224329 3.751692 46 H 5.647107 6.983154 2.990329 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087270 6.954634 4.179377 11.327152 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969518 2.522640 1.504326 2.481264 17 C 7.214220 4.789517 4.817901 3.915590 4.672661 18 C 6.679914 4.387727 4.270431 3.670836 4.346816 19 C 10.391929 8.972296 8.928729 8.920190 9.263472 20 C 7.398478 5.368948 5.283189 4.933639 5.478400 21 C 8.385244 6.411793 6.528676 6.146394 6.769188 22 C 9.267070 7.491983 7.595339 7.344705 7.885270 23 C 9.273078 7.683511 7.629576 7.543539 7.934339 24 C 8.390475 6.839746 6.598443 6.599148 6.872935 25 C 7.412208 5.641174 5.343157 5.237149 5.562521 26 C 3.318750 2.518393 1.525001 2.538000 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729557 3.809677 4.770186 4.655597 29 C 4.715141 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400056 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220392 6.637049 7.642809 33 H 1.081057 2.859019 3.599929 4.874422 5.924535 34 H 4.410039 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131562 5.747473 5.877198 4.951753 5.671777 37 H 8.624438 6.564692 6.820886 6.312934 7.046940 38 H 10.102335 8.352767 8.556911 8.275474 8.863716 39 H 8.643031 7.296961 6.939634 7.074879 7.214817 40 H 6.866475 5.154994 4.627421 4.613631 4.791176 41 H 4.043569 3.828277 2.726058 3.862697 3.817681 42 H 5.547869 6.138120 5.438361 6.176545 6.057201 43 H 5.015764 5.080938 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732539 4.178645 46 H 6.089401 4.226982 2.788241 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486885 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291532 6.763581 27 C 4.872210 7.236515 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731898 9.097777 31 C 4.534173 6.862469 6.616148 11.492463 7.770220 32 H 6.775220 7.952563 7.069773 8.922589 7.168510 33 H 5.731832 7.624304 7.225369 11.305265 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408586 40 H 3.784229 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131444 6.270167 9.754733 6.898843 42 H 7.643389 10.059171 9.630045 13.925763 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380709 5.140482 5.009550 9.886030 6.131315 45 H 2.556097 3.926745 3.539923 8.133368 4.485720 46 H 2.767021 4.796520 4.187921 8.574010 5.084247 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077973 9.032041 7.923385 6.713091 27 C 8.699042 9.606436 9.360526 8.138307 7.054111 28 C 10.082302 10.989705 10.719049 9.474680 8.415068 29 C 10.847265 11.854345 11.709782 10.519747 9.378711 30 C 10.332479 11.439680 11.458105 10.362621 9.132400 31 C 8.979026 10.110196 10.190366 9.147518 7.885497 32 H 7.943639 8.395270 8.128067 7.365102 6.854921 33 H 9.105234 10.071979 10.136108 9.237143 8.178838 34 H 5.104346 5.999792 5.847218 4.730697 3.536779 35 H 6.804392 8.074368 8.403291 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041555 8.664539 7.390555 6.407677 42 H 11.924361 12.920350 12.746738 11.536009 10.416949 43 H 11.065015 12.224413 12.325614 11.275709 10.012778 44 H 7.095797 8.254535 8.567899 7.791595 6.555209 45 H 5.426045 6.526877 6.826052 6.107598 4.917588 46 H 6.441027 7.428548 7.307739 6.150729 4.920192 47 H 6.779448 7.936119 8.091526 7.126714 5.814425 48 H 7.832110 8.935127 8.935180 7.822339 6.540123 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629885 5.619042 6.440045 7.202216 7.211411 33 H 3.172094 3.703067 4.116901 4.106676 3.623233 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059574 4.106498 36 H 7.302219 8.312807 9.601027 10.033282 9.220303 37 H 8.340929 9.144500 10.515090 11.166599 10.527331 38 H 10.056274 10.630391 12.016011 12.851371 12.390597 39 H 8.145712 8.175647 9.457367 10.594641 10.579492 40 H 5.894203 6.118589 7.456575 8.468931 8.314553 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936605 4.994404 4.058953 45 H 3.462984 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653530 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192166 3.926551 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117322 4.163051 0.000000 34 H 4.435089 5.036654 4.986989 0.000000 35 H 2.835091 7.123749 4.777166 3.475619 0.000000 36 H 7.860573 8.756950 8.545820 5.217596 5.207686 37 H 9.150199 8.398919 9.278538 5.632672 6.818055 38 H 11.044902 9.150105 10.910375 7.023265 8.942721 39 H 9.441993 7.419349 9.515385 5.019765 8.084182 40 H 7.127350 6.491124 7.595173 2.753102 5.630436 41 H 3.369629 5.282283 4.264289 3.172367 4.523660 42 H 3.390745 7.983844 4.873777 6.933488 6.066398 43 H 2.136478 7.999716 4.121407 6.557029 4.578821 44 H 2.812321 5.156041 2.675531 3.644546 2.557505 45 H 4.109068 4.601950 3.786088 2.558157 3.022578 46 H 4.247108 7.425422 6.268201 2.647000 3.063004 47 H 4.426437 8.600799 6.839904 3.875614 2.512435 48 H 3.062674 7.887859 5.748539 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312341 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763966 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804974 10.087234 7.326275 5.427391 42 H 11.096039 12.249661 13.922750 11.569316 9.486837 43 H 9.734049 11.176883 13.144226 11.544616 9.236362 44 H 6.031445 7.107668 9.061864 8.306693 6.113742 45 H 4.832175 5.528380 7.345178 6.678919 4.606652 46 H 5.807448 6.876701 8.453537 6.377385 4.041535 47 H 5.372302 6.965115 8.864936 7.545347 5.158012 48 H 6.703054 8.112083 9.924217 8.087378 5.702733 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994784 4.537604 0.000000 45 H 4.566656 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824393 48 H 3.557189 5.128729 4.539437 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845289704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000018 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 2849 2421. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2748 2603. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000055 0.000000636 0.000000228 2 9 0.000000367 0.000001029 0.000000663 3 9 -0.000000340 0.000000412 -0.000000080 4 8 -0.000000127 -0.000000080 0.000000076 5 7 0.000000613 -0.000000103 0.000000487 6 7 0.000000645 -0.000000520 0.000000121 7 7 0.000001037 -0.000000388 0.000000503 8 7 -0.000000159 0.000000051 -0.000000110 9 7 -0.000000363 -0.000002032 -0.000001035 10 6 0.000000850 -0.000000703 0.000000339 11 6 0.000000847 -0.000000225 0.000000426 12 6 0.000000428 0.000000193 0.000000409 13 6 0.000000008 0.000000260 0.000000128 14 6 -0.000000128 0.000000661 0.000000146 15 6 -0.000000581 0.000000778 -0.000000105 16 6 -0.000000167 0.000000450 0.000000094 17 6 -0.000000069 0.000000172 0.000000096 18 6 -0.000000159 -0.000000087 -0.000000179 19 6 -0.000000660 -0.000001499 -0.000001189 20 6 -0.000000206 -0.000000502 -0.000000365 21 6 -0.000000061 -0.000000711 -0.000000202 22 6 -0.000000013 -0.000001124 -0.000000545 23 6 -0.000000197 -0.000001340 -0.000000678 24 6 -0.000000420 -0.000001127 -0.000000539 25 6 -0.000000319 -0.000000726 -0.000000560 26 6 -0.000000054 0.000000562 0.000000148 27 6 -0.000000181 0.000000395 0.000000041 28 6 -0.000000187 0.000000574 0.000000105 29 6 -0.000000069 0.000000921 0.000000318 30 6 0.000000092 0.000001094 0.000000534 31 6 0.000000156 0.000000861 0.000000497 32 1 0.000000911 -0.000001030 0.000000204 33 1 0.000000840 0.000000221 0.000000627 34 1 -0.000000168 -0.000000062 -0.000000222 35 1 0.000000000 0.000000874 0.000000333 36 1 -0.000000031 0.000000188 0.000000069 37 1 0.000000056 -0.000000532 -0.000000166 38 1 -0.000000060 -0.000001196 -0.000000548 39 1 -0.000000615 -0.000001233 -0.000000924 40 1 -0.000000475 -0.000000570 -0.000000563 41 1 -0.000000294 0.000000123 -0.000000161 42 1 -0.000000088 0.000001083 0.000000362 43 1 0.000000225 0.000001366 0.000000694 44 1 0.000000589 0.000000441 0.000000575 45 1 0.000000475 0.000000005 0.000000298 46 1 -0.000000708 0.000000520 -0.000000261 47 1 -0.000000695 0.000000979 -0.000000076 48 1 -0.000000597 0.000000942 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002032 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000047 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= -2.23D-11 DEPred=-8.18D-12 R= 2.72D+00 Trust test= 2.72D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-3.63224148D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -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 0.000127 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.333473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979011 6.698546 2 9 0 -1.994854 10.816560 2.790160 3 9 0 2.389844 9.347505 -0.042775 4 8 0 1.083859 8.428611 4.478997 5 7 0 1.111225 11.213433 5.091373 6 7 0 2.123733 10.940276 5.942260 7 7 0 2.684240 12.647482 4.567203 8 7 0 -0.489078 7.380171 6.492154 9 7 0 3.766022 4.200584 11.973164 10 6 0 3.039607 11.825009 5.587947 11 6 0 1.462997 12.228891 4.281311 12 6 0 -0.109881 10.438930 5.113589 13 6 0 -0.053388 9.196324 4.181820 14 6 0 -1.352374 8.343998 4.379157 15 6 0 -1.368983 7.118759 3.455547 16 6 0 -1.474970 7.895327 5.809773 17 6 0 -2.183590 7.277624 8.053905 18 6 0 -0.863878 7.030634 7.772016 19 6 0 2.981161 4.682671 11.262831 20 6 0 0.123825 6.434243 8.682002 21 6 0 -0.110444 6.363662 10.063706 22 6 0 0.820118 5.787946 10.913040 23 6 0 2.016452 5.274529 10.390344 24 6 0 2.266092 5.346455 9.012748 25 6 0 1.325739 5.921573 8.172213 26 6 0 0.070941 9.646302 2.730031 27 6 0 1.187487 9.285897 1.973621 28 6 0 1.301705 9.710962 0.658681 29 6 0 0.337319 10.494427 0.043739 30 6 0 -0.781234 10.861121 0.785596 31 6 0 -0.893299 10.436210 2.099746 32 1 0 3.996162 11.881735 6.090290 33 1 0 0.807187 12.628749 3.520581 34 1 0 0.900366 7.982369 5.329521 35 1 0 -2.211016 8.978556 4.143423 36 1 0 -2.733788 7.069897 8.960446 37 1 0 -1.020552 6.777197 10.485569 38 1 0 0.630977 5.740794 11.980026 39 1 0 3.191165 4.949494 8.608513 40 1 0 1.514333 5.970466 7.105671 41 1 0 1.960580 8.673581 2.420551 42 1 0 0.460198 10.807764 -0.986860 43 1 0 -1.568155 11.472146 0.357350 44 1 0 -0.941382 11.088196 4.835018 45 1 0 -0.252768 10.114990 6.145848 46 1 0 -0.488810 6.497085 3.635191 47 1 0 -2.263942 6.518207 3.637251 48 1 0 -1.370876 7.426659 2.407123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926377 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795454 0.000000 5 N 5.446430 3.885977 5.610350 2.851488 0.000000 6 N 5.936382 5.187852 6.199062 3.087222 1.350480 7 N 7.632562 5.329548 5.677008 4.513078 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383726 9 N 9.349360 12.699859 13.144103 9.012922 10.177772 10 C 7.217035 5.847255 6.185891 4.073112 2.083091 11 C 6.596625 4.021808 5.278177 3.824258 1.345771 12 C 4.088697 3.015634 5.833346 2.422623 1.446184 13 C 4.036798 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879175 2.439746 3.848406 15 C 3.715604 3.808962 5.597709 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345605 9.526643 4.978048 5.926466 18 C 2.543279 6.358556 8.776420 4.073327 5.346277 19 C 8.189046 11.583241 12.244470 7.978234 9.177929 20 C 3.982950 7.642467 9.473313 4.750202 6.058731 21 C 4.699424 8.734058 10.830314 6.072837 7.052435 22 C 6.073968 9.959529 11.626022 6.959856 7.963194 23 C 6.764816 10.225825 11.206182 6.764761 8.010562 24 C 6.297197 9.316562 9.900819 5.608232 7.150687 25 C 4.981854 7.997108 8.964115 4.470301 6.127102 26 C 5.267686 2.375001 3.626988 2.359588 3.018944 27 C 6.424919 3.624495 2.348469 2.650016 3.666278 28 C 7.595266 4.078340 1.344689 4.035678 4.684278 29 C 7.843591 3.617407 2.352822 4.949387 5.156987 30 C 6.931107 2.343744 3.610120 4.799675 4.716486 31 C 5.610749 1.354533 4.068748 3.687878 3.684023 32 H 8.004060 6.922263 6.827669 4.796023 3.125272 33 H 6.778802 3.415988 5.095967 4.316975 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246683 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256442 10.606465 6.041848 6.850018 37 H 4.423623 8.745573 11.361483 6.575304 7.302192 38 H 6.770360 10.821831 12.674766 7.980908 8.811012 39 H 7.122471 9.755537 9.738038 5.796369 7.478860 40 H 4.926283 7.377171 7.954318 3.623148 5.631038 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877063 4.504802 2.597535 5.993740 6.126445 43 H 7.373272 2.555470 4.509985 5.769251 5.445823 44 H 4.151691 2.316255 6.157916 3.361806 2.072341 45 H 3.496628 3.845479 6.772849 2.721918 2.044253 46 H 4.208787 4.651894 5.471652 2.629846 5.188884 47 H 3.463749 4.389284 6.573069 3.945371 5.962497 48 H 4.611291 3.468069 4.882075 3.364862 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450114 6.443597 0.000000 9 N 9.191973 11.285770 7.632635 0.000000 10 C 1.321785 1.358185 5.746807 9.971486 0.000000 11 C 2.203600 1.322266 5.675254 11.354393 2.087132 12 C 2.434559 3.603242 3.376423 10.049545 3.473545 13 C 3.298541 4.421948 2.970838 10.012510 4.295789 14 C 4.611646 5.903354 2.477701 10.051607 5.733072 15 C 5.743414 6.944867 3.172310 10.365028 6.792024 16 C 4.715923 6.436302 1.304995 8.894184 5.989408 17 C 6.035487 8.042900 2.306719 7.760583 7.351289 18 C 5.249679 7.376242 1.378657 6.862565 6.556934 19 C 8.258406 10.409505 6.486788 1.163181 9.122539 20 C 5.640049 7.879825 2.462897 5.393198 6.865517 21 C 6.551585 8.803874 3.732644 4.832383 7.731853 22 C 7.276990 9.528790 4.877849 3.510261 8.350382 23 C 7.204003 9.418883 5.089921 2.592233 8.186492 24 C 6.382711 8.558196 4.252100 3.510965 7.368803 25 C 5.549493 7.751096 2.871179 4.833633 6.668309 26 C 4.025759 4.383106 4.427476 11.346584 4.661269 27 C 4.400412 4.501911 5.182645 11.510870 4.789656 28 C 5.486634 5.080463 6.532144 12.823987 5.638011 29 C 6.179208 5.532216 7.208577 13.916884 6.309600 30 C 5.919145 5.431496 6.690828 13.791373 6.212124 31 C 4.911362 4.876152 5.366192 12.572855 5.437285 32 H 2.101011 2.151116 6.367334 9.677874 1.081925 33 H 3.232455 2.149209 6.169127 12.297758 3.147015 34 H 3.259032 5.052387 1.909166 8.164060 4.405567 35 H 5.086670 6.132221 3.322114 10.948006 6.144753 36 H 6.905418 8.931129 3.350740 7.717316 8.204690 37 H 6.918050 9.122104 4.073500 5.635882 8.121083 38 H 8.106636 10.337706 5.835993 3.492965 9.147559 39 H 6.643628 8.709086 4.891968 3.494597 7.511292 40 H 5.140418 7.238442 2.525336 5.647573 6.237437 41 H 4.191295 4.574242 4.924600 10.701390 4.596542 42 H 7.127245 6.259277 8.281617 14.917960 7.135561 43 H 6.715962 6.098126 7.452818 14.705652 6.979623 44 H 3.262330 3.955784 4.086578 10.979616 4.118018 45 H 2.523947 4.187082 2.766768 9.224342 3.751687 46 H 5.647114 6.983143 2.990332 9.638429 6.682048 47 H 6.642248 7.932045 3.470389 10.546056 7.752097 48 H 6.087281 6.954632 4.179379 11.327154 6.993961 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392017 1.554173 0.000000 14 C 4.798779 2.543996 1.566131 0.000000 15 C 5.900461 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214230 4.789528 4.817905 3.915590 4.672656 18 C 6.679913 4.387735 4.270434 3.670837 4.346814 19 C 10.391913 8.972303 8.928732 8.920191 9.263474 20 C 7.398473 5.368957 5.283193 4.933640 5.478399 21 C 8.385268 6.411822 6.528691 6.146398 6.769183 22 C 9.267087 7.492008 7.595353 7.344709 7.885266 23 C 9.273066 7.683520 7.629580 7.543541 7.934341 24 C 8.390434 6.839736 6.598435 6.599146 6.872940 25 C 7.412167 5.641161 5.343147 5.237147 5.562528 26 C 3.318742 2.518393 1.525001 2.537999 2.998038 27 C 3.750007 3.587764 2.534549 3.622799 3.664442 28 C 4.414683 4.729558 3.809677 4.770186 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093824 30 C 4.373487 4.400055 3.851707 4.424454 4.634584 31 C 3.677643 3.114000 2.564722 3.127909 3.615239 32 H 3.132068 4.460406 5.220397 6.637048 7.642813 33 H 1.081057 2.859021 3.599913 4.874418 5.924520 34 H 4.410016 2.664942 1.923682 2.471600 3.067172 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131576 5.747485 5.877202 4.951752 5.671772 37 H 8.624488 6.564737 6.820911 6.312942 7.046933 38 H 10.102369 8.352802 8.556930 8.275479 8.863710 39 H 8.642966 7.296938 6.939618 7.074875 7.214826 40 H 6.866405 5.154961 4.627398 4.613626 4.791188 41 H 4.043543 3.828279 2.726059 3.862697 3.817680 42 H 5.547868 6.138120 5.438361 6.176545 6.057198 43 H 5.015777 5.080936 4.701112 5.099686 5.347007 44 H 2.718237 1.091119 2.189607 2.812000 4.224004 45 H 3.299837 1.091289 2.177408 2.732534 4.178643 46 H 6.089386 4.226983 2.788241 2.170327 1.092454 47 H 6.849584 4.710798 3.515027 2.171380 1.092991 48 H 5.882588 4.241325 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028623 2.502870 3.717748 1.403200 22 C 5.979282 4.406366 3.774407 2.452364 2.424883 23 C 6.327736 5.206889 4.270346 1.429052 2.800966 24 C 5.545389 4.944539 3.764650 2.452509 2.425280 25 C 4.161826 3.764075 2.486885 3.718496 1.402609 26 C 3.865303 6.247974 5.756493 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521234 7.366525 28 C 6.127006 8.529816 7.904014 11.855474 8.746311 29 C 6.579275 8.992528 8.553771 12.908695 9.547264 30 C 5.875335 8.224133 7.968031 12.731901 9.097780 31 C 4.534173 6.862472 6.616151 11.492465 7.770223 32 H 6.775206 7.952544 7.069750 8.922551 7.168482 33 H 5.731834 7.624324 7.225375 11.305253 8.091919 34 H 2.424961 4.174892 3.159769 7.100836 3.773439 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829055 2.741546 2.729862 4.583108 2.163347 38 H 6.866515 5.069325 4.648185 2.675323 3.408084 39 H 6.187381 5.883517 4.634031 2.675948 3.408586 40 H 3.784226 4.035151 2.687723 4.592600 2.152538 41 H 4.888303 7.131446 6.270168 9.754735 6.898845 42 H 7.643389 10.059172 9.630047 13.925765 10.617331 43 H 6.521598 8.786907 8.671811 13.628013 9.876390 44 H 3.380721 5.140503 5.009567 9.886043 6.131331 45 H 2.556096 3.926755 3.539933 8.133382 4.485733 46 H 2.767020 4.796515 4.187920 8.574012 5.084247 47 H 2.690500 4.482187 4.395344 9.435559 5.581935 48 H 3.436352 5.706913 5.403328 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428346 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036878 9.077985 9.032043 7.923377 6.713082 27 C 8.699055 9.606448 9.360528 8.138299 7.054101 28 C 10.082315 10.989717 10.719052 9.474672 8.415059 29 C 10.847278 11.854357 11.709785 10.519739 9.378703 30 C 10.332493 11.439692 11.458108 10.362614 9.132392 31 C 8.979040 10.110208 10.190369 9.147511 7.885489 32 H 7.943637 8.395263 8.128031 7.365039 6.854860 33 H 9.105265 10.072002 10.136100 9.237106 8.178802 34 H 5.104357 5.999802 5.847220 4.730689 3.536767 35 H 6.804397 8.074372 8.403293 7.546322 6.171299 36 H 2.932215 4.252796 5.275675 5.288837 4.291821 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410841 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148280 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248799 9.041566 8.664542 7.390546 6.407667 42 H 11.924373 12.920362 12.746741 11.536001 10.416941 43 H 11.065029 12.224426 12.325617 11.275702 10.012771 44 H 7.095833 8.254567 8.567914 7.791592 6.555204 45 H 5.426078 6.526907 6.826066 6.107594 4.917580 46 H 6.441022 7.428544 7.307741 6.150736 4.920200 47 H 6.779437 7.936109 8.091526 7.126724 5.814436 48 H 7.832107 8.935125 8.935182 7.822344 6.540128 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629907 5.619075 6.440088 7.202259 7.211445 33 H 3.172068 3.703023 4.116856 4.106646 3.623221 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106498 36 H 7.302222 8.312809 9.601028 10.033284 9.220305 37 H 8.340952 9.144522 10.515112 11.166621 10.527354 38 H 10.056293 10.630409 12.016029 12.851389 12.390615 39 H 8.145695 8.175629 9.457350 10.594625 10.579476 40 H 5.894181 6.118566 7.456554 8.468912 8.314534 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744963 3.995993 4.936599 4.994397 4.058945 45 H 3.462984 4.491015 5.717397 6.142305 5.437673 46 H 3.324185 3.653527 4.732289 5.436889 5.220203 47 H 4.007456 4.726535 5.637322 5.957366 5.402894 48 H 2.666444 3.192164 3.926548 4.232578 3.843509 31 32 33 34 35 31 C 0.000000 32 H 6.474628 0.000000 33 H 3.117315 4.163052 0.000000 34 H 4.435089 5.036644 4.986963 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860577 8.756929 8.545846 5.217596 5.207685 37 H 9.150223 8.398940 9.278596 5.632690 6.818065 38 H 11.044920 9.150115 10.910416 7.023279 8.942727 39 H 9.441978 7.419261 9.515323 5.019749 8.084178 40 H 7.127330 6.491038 7.595107 2.753074 5.630430 41 H 3.369629 5.282313 4.264239 3.172370 4.523660 42 H 3.390745 7.983891 4.873748 6.933489 6.066398 43 H 2.136478 7.999749 4.121409 6.557029 4.578821 44 H 2.812314 5.156040 2.675545 3.644547 2.557509 45 H 4.109063 4.601943 3.786095 2.558160 3.022568 46 H 4.247106 7.425425 6.268178 2.647004 3.063004 47 H 4.426435 8.600799 6.839895 3.875615 2.512435 48 H 3.062672 7.887872 5.748521 3.742694 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312326 0.000000 38 H 4.712326 2.456640 0.000000 39 H 6.302780 4.960080 4.306718 0.000000 40 H 4.763977 4.301182 4.959072 2.472385 0.000000 41 H 8.208479 8.804995 10.087251 7.326257 5.427367 42 H 11.096040 12.249683 13.922768 11.569300 9.486818 43 H 9.734052 11.176906 13.144244 11.544601 9.236344 44 H 6.031467 7.107721 9.061906 8.306676 6.113718 45 H 4.832185 5.528429 7.345218 6.678903 4.606624 46 H 5.807443 6.876692 8.453530 6.377396 4.041551 47 H 5.372293 6.965096 8.864921 7.545363 5.158035 48 H 6.703048 8.112078 9.924214 8.087385 5.702743 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481227 5.994776 4.537596 0.000000 45 H 4.566662 7.201651 6.089238 1.771889 0.000000 46 H 3.494566 6.391082 6.054788 4.766834 4.410028 47 H 4.896180 6.870490 5.981921 4.905977 4.824389 48 H 3.557189 5.128726 4.539434 4.414294 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845213267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000025 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2759. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1396 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2759. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2608 480. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000065 0.000000613 0.000000289 2 9 0.000000240 0.000001079 0.000000611 3 9 -0.000000387 0.000000430 -0.000000061 4 8 -0.000000117 0.000000035 -0.000000288 5 7 0.000000592 -0.000000201 0.000000222 6 7 0.000000754 -0.000000539 0.000000395 7 7 0.000000868 -0.000000529 0.000000415 8 7 -0.000000193 0.000000016 -0.000000143 9 7 -0.000000479 -0.000001963 -0.000001147 10 6 0.000000845 -0.000000720 0.000000211 11 6 0.000000884 0.000000101 0.000000663 12 6 0.000000482 0.000000108 0.000000329 13 6 0.000000090 0.000000403 0.000000199 14 6 -0.000000184 0.000000561 0.000000153 15 6 -0.000000550 0.000000779 -0.000000019 16 6 -0.000000096 0.000000348 0.000000060 17 6 -0.000000049 0.000000233 -0.000000023 18 6 -0.000000156 -0.000000097 -0.000000041 19 6 -0.000000179 -0.000001789 -0.000000756 20 6 -0.000000194 -0.000000489 -0.000000306 21 6 -0.000000099 -0.000000640 -0.000000427 22 6 -0.000000192 -0.000001019 -0.000000523 23 6 -0.000000391 -0.000001242 -0.000000719 24 6 -0.000000482 -0.000001078 -0.000000903 25 6 -0.000000410 -0.000000727 -0.000000551 26 6 0.000000057 0.000000508 0.000000299 27 6 -0.000000131 0.000000358 0.000000023 28 6 -0.000000212 0.000000583 0.000000099 29 6 -0.000000045 0.000000935 0.000000363 30 6 0.000000144 0.000001073 0.000000491 31 6 0.000000112 0.000000932 0.000000394 32 1 0.000000914 -0.000001055 0.000000177 33 1 0.000000837 0.000000204 0.000000670 34 1 -0.000000142 -0.000000191 -0.000000061 35 1 -0.000000040 0.000000885 0.000000347 36 1 0.000000028 0.000000177 0.000000068 37 1 0.000000092 -0.000000495 -0.000000160 38 1 -0.000000020 -0.000001186 -0.000000476 39 1 -0.000000565 -0.000001297 -0.000000902 40 1 -0.000000495 -0.000000590 -0.000000564 41 1 -0.000000260 0.000000091 -0.000000121 42 1 -0.000000083 0.000001062 0.000000400 43 1 0.000000221 0.000001354 0.000000716 44 1 0.000000584 0.000000435 0.000000560 45 1 0.000000479 0.000000067 0.000000382 46 1 -0.000000703 0.000000528 -0.000000263 47 1 -0.000000708 0.000000970 -0.000000073 48 1 -0.000000596 0.000000978 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000586 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 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -4.55D-13 DEPred=-1.33D-11 R= 3.41D-02 Trust test= 3.41D-02 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.59413397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 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D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000024 0.000004 NO Predicted change in Energy=-1.323994D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979009 6.698544 2 9 0 -1.994852 10.816557 2.790160 3 9 0 2.389857 9.347516 -0.042766 4 8 0 1.083861 8.428604 4.478996 5 7 0 1.111219 11.213434 5.091373 6 7 0 2.123746 10.940271 5.942236 7 7 0 2.684210 12.647510 4.567203 8 7 0 -0.489079 7.380162 6.492151 9 7 0 3.766017 4.200579 11.973165 10 6 0 3.039604 11.825019 5.587923 11 6 0 1.462965 12.228913 4.281326 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474970 7.895319 5.809770 17 6 0 -2.183590 7.277625 8.053904 18 6 0 -0.863879 7.030631 7.772014 19 6 0 2.981156 4.682667 11.262832 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110430 6.363695 10.063709 22 6 0 0.820131 5.787978 10.913045 23 6 0 2.016449 5.274525 10.390344 24 6 0 2.266073 5.346416 9.012744 25 6 0 1.325721 5.921535 8.172208 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187494 9.285900 1.973626 28 6 0 1.301715 9.710969 0.658688 29 6 0 0.337330 10.494434 0.043745 30 6 0 -0.781226 10.861124 0.785600 31 6 0 -0.893295 10.436210 2.099749 32 1 0 3.996168 11.881744 6.090248 33 1 0 0.807136 12.628781 3.520617 34 1 0 0.900369 7.982360 5.329519 35 1 0 -2.211014 8.978549 4.143419 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020523 6.777260 10.485574 38 1 0 0.631003 5.740855 11.980033 39 1 0 3.191133 4.949428 8.608506 40 1 0 1.514302 5.970403 7.105662 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460211 10.807774 -0.986853 43 1 0 -1.568147 11.472149 0.357354 44 1 0 -0.941387 11.088182 4.835031 45 1 0 -0.252760 10.114977 6.145854 46 1 0 -0.488803 6.497080 3.635188 47 1 0 -2.263935 6.518200 3.637243 48 1 0 -1.370867 7.426655 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446426 3.885970 5.610343 2.851496 0.000000 6 N 5.936393 5.187844 6.199026 3.087215 1.350480 7 N 7.632557 5.329529 5.677007 4.513099 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383732 9 N 9.349359 12.699856 13.144100 9.012920 10.177778 10 C 7.217042 5.847241 6.185859 4.073117 2.083091 11 C 6.596612 4.021793 5.278195 3.824283 1.345771 12 C 4.088689 3.015638 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882564 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715609 3.808964 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358553 8.776419 4.073327 5.346278 19 C 8.189045 11.583239 12.244467 7.978233 9.177935 20 C 3.982950 7.642465 9.473311 4.750201 6.058734 21 C 4.699424 8.734044 10.830302 6.072825 7.052412 22 C 6.073968 9.959517 11.626011 6.959845 7.963176 23 C 6.764815 10.225822 11.206180 6.764760 8.010567 24 C 6.297195 9.316569 9.900826 5.608242 7.150716 25 C 4.981852 7.997117 8.964124 4.470314 6.127132 26 C 5.267684 2.375002 3.626988 2.359587 3.018938 27 C 6.424919 3.624495 2.348469 2.650014 3.666272 28 C 7.595266 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949385 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716476 31 C 5.610747 1.354533 4.068748 3.687877 3.684015 32 H 8.004073 6.922248 6.827621 4.796023 3.125272 33 H 6.778779 3.415972 5.096018 4.317008 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606464 6.041847 6.850012 37 H 4.423624 8.745549 11.361463 6.575284 7.302148 38 H 6.770361 10.821813 12.674749 7.980892 8.810980 39 H 7.122469 9.755551 9.738055 5.796388 7.478907 40 H 4.926279 7.377189 7.954339 3.623177 5.631094 41 H 6.561191 4.513805 2.589675 2.250740 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126434 43 H 7.373270 2.555470 4.509984 5.769250 5.445812 44 H 4.151672 2.316261 6.157922 3.361807 2.072339 45 H 3.496627 3.845488 6.772845 2.721916 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389286 6.573072 3.945369 5.962498 48 H 4.611296 3.468071 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443612 0.000000 9 N 9.191986 11.285798 7.632634 0.000000 10 C 1.321785 1.358185 5.746824 9.971514 0.000000 11 C 2.203600 1.322266 5.675263 11.354408 2.087132 12 C 2.434560 3.603242 3.376420 10.049537 3.473545 13 C 3.298534 4.421953 2.970837 10.012506 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172309 10.365027 6.792023 16 C 4.715934 6.436308 1.304995 8.894183 5.989419 17 C 6.035500 8.042899 2.306719 7.760582 7.351300 18 C 5.249692 7.376251 1.378657 6.862565 6.556950 19 C 8.258420 10.409532 6.486787 1.163181 9.122565 20 C 5.640063 7.879839 2.462896 5.393198 6.865537 21 C 6.551574 8.803858 3.732641 4.832384 7.731846 22 C 7.276982 9.528781 4.877846 3.510261 8.350380 23 C 7.204016 9.418906 5.089920 2.592233 8.186518 24 C 6.382749 8.558250 4.252102 3.510965 7.368856 25 C 5.549534 7.751148 2.871181 4.833634 6.668362 26 C 4.025739 4.383102 4.427475 11.346581 4.661252 27 C 4.400383 4.501912 5.182644 11.510867 4.789632 28 C 5.486601 5.080457 6.532143 12.823984 5.637980 29 C 6.179178 5.532201 7.208577 13.916880 6.309568 30 C 5.919122 5.431476 6.690827 13.791370 6.212096 31 C 4.911345 4.876137 5.366191 12.572852 5.437264 32 H 2.101011 2.151116 6.367355 9.677912 1.081925 33 H 3.232455 2.149208 6.169132 12.297770 3.147015 34 H 3.259035 5.052410 1.909167 8.164058 4.405580 35 H 5.086672 6.132217 3.322114 10.948005 6.144752 36 H 6.905431 8.931126 3.350740 7.717313 8.204701 37 H 6.918021 9.122061 4.073494 5.635883 8.121053 38 H 8.106615 10.337679 5.835989 3.492965 9.147540 39 H 6.643682 8.709166 4.891971 3.494596 7.511368 40 H 5.140483 7.238523 2.525342 5.647573 6.237517 41 H 4.191265 4.574254 4.924600 10.701387 4.596523 42 H 7.127213 6.259259 8.281616 14.917957 7.135526 43 H 6.715942 6.098101 7.452817 14.705649 6.979595 44 H 3.262333 3.955779 4.086568 10.979603 4.118018 45 H 2.523955 4.187081 2.766764 9.224328 3.751692 46 H 5.647107 6.983154 2.990330 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087270 6.954634 4.179377 11.327152 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969518 2.522641 1.504326 2.481264 17 C 7.214220 4.789518 4.817901 3.915590 4.672661 18 C 6.679913 4.387726 4.270431 3.670836 4.346816 19 C 10.391928 8.972295 8.928729 8.920189 9.263472 20 C 7.398478 5.368948 5.283189 4.933639 5.478400 21 C 8.385244 6.411793 6.528676 6.146394 6.769188 22 C 9.267069 7.491983 7.595339 7.344705 7.885270 23 C 9.273077 7.683511 7.629576 7.543539 7.934340 24 C 8.390474 6.839745 6.598442 6.599147 6.872935 25 C 7.412207 5.641173 5.343156 5.237149 5.562522 26 C 3.318750 2.518393 1.525001 2.538000 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729557 3.809677 4.770186 4.655597 29 C 4.715141 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400056 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564723 3.127909 3.615241 32 H 3.132067 4.460407 5.220391 6.637049 7.642809 33 H 1.081057 2.859019 3.599929 4.874422 5.924535 34 H 4.410039 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131563 5.747473 5.877198 4.951753 5.671777 37 H 8.624438 6.564693 6.820886 6.312934 7.046940 38 H 10.102334 8.352767 8.556911 8.275474 8.863716 39 H 8.643029 7.296960 6.939633 7.074879 7.214817 40 H 6.866474 5.154993 4.627420 4.613631 4.791176 41 H 4.043569 3.828276 2.726058 3.862698 3.817681 42 H 5.547869 6.138120 5.438361 6.176545 6.057201 43 H 5.015764 5.080938 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732539 4.178645 46 H 6.089401 4.226982 2.788240 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486885 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291531 6.763581 27 C 4.872210 7.236516 6.551005 10.521232 7.366522 28 C 6.127007 8.529815 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731898 9.097777 31 C 4.534173 6.862469 6.616148 11.492463 7.770220 32 H 6.775220 7.952563 7.069773 8.922588 7.168510 33 H 5.731832 7.624304 7.225369 11.305264 8.091918 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408585 40 H 3.784228 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131444 6.270167 9.754732 6.898843 42 H 7.643389 10.059171 9.630045 13.925762 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380710 5.140482 5.009550 9.886030 6.131315 45 H 2.556097 3.926745 3.539923 8.133368 4.485720 46 H 2.767021 4.796520 4.187922 8.574010 5.084248 47 H 2.690501 4.482196 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077973 9.032040 7.923385 6.713091 27 C 8.699042 9.606436 9.360526 8.138307 7.054110 28 C 10.082302 10.989705 10.719049 9.474679 8.415068 29 C 10.847265 11.854345 11.709782 10.519746 9.378711 30 C 10.332480 11.439680 11.458105 10.362621 9.132400 31 C 8.979026 10.110195 10.190366 9.147518 7.885497 32 H 7.943639 8.395270 8.128066 7.365101 6.854920 33 H 9.105234 10.071978 10.136108 9.237142 8.178837 34 H 5.104346 5.999792 5.847218 4.730696 3.536778 35 H 6.804392 8.074368 8.403291 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041554 8.664539 7.390554 6.407676 42 H 11.924361 12.920350 12.746738 11.536008 10.416949 43 H 11.065015 12.224413 12.325614 11.275709 10.012778 44 H 7.095797 8.254535 8.567899 7.791595 6.555209 45 H 5.426045 6.526877 6.826052 6.107597 4.917588 46 H 6.441028 7.428548 7.307740 6.150729 4.920192 47 H 6.779449 7.936119 8.091526 7.126714 5.814426 48 H 7.832110 8.935127 8.935180 7.822339 6.540123 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629885 5.619042 6.440045 7.202216 7.211411 33 H 3.172094 3.703067 4.116901 4.106676 3.623233 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059574 4.106498 36 H 7.302219 8.312807 9.601027 10.033282 9.220303 37 H 8.340929 9.144500 10.515091 11.166599 10.527331 38 H 10.056274 10.630391 12.016011 12.851371 12.390596 39 H 8.145711 8.175646 9.457366 10.594640 10.579491 40 H 5.894202 6.118588 7.456575 8.468931 8.314552 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994404 4.058952 45 H 3.462985 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653529 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192166 3.926551 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036654 4.986989 0.000000 35 H 2.835091 7.123748 4.777166 3.475619 0.000000 36 H 7.860574 8.756950 8.545820 5.217596 5.207686 37 H 9.150200 8.398919 9.278538 5.632672 6.818055 38 H 11.044902 9.150105 10.910375 7.023265 8.942721 39 H 9.441993 7.419347 9.515384 5.019764 8.084182 40 H 7.127349 6.491123 7.595172 2.753102 5.630435 41 H 3.369629 5.282282 4.264289 3.172367 4.523661 42 H 3.390745 7.983843 4.873777 6.933488 6.066398 43 H 2.136478 7.999716 4.121408 6.557029 4.578821 44 H 2.812320 5.156042 2.675531 3.644546 2.557505 45 H 4.109068 4.601950 3.786088 2.558157 3.022578 46 H 4.247108 7.425421 6.268201 2.647000 3.063004 47 H 4.426437 8.600798 6.839904 3.875614 2.512435 48 H 3.062674 7.887859 5.748539 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312341 0.000000 38 H 4.712332 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763967 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804974 10.087234 7.326274 5.427391 42 H 11.096039 12.249661 13.922750 11.569315 9.486836 43 H 9.734049 11.176883 13.144226 11.544615 9.236361 44 H 6.031445 7.107668 9.061864 8.306692 6.113741 45 H 4.832176 5.528380 7.345178 6.678919 4.606651 46 H 5.807448 6.876701 8.453537 6.377385 4.041535 47 H 5.372303 6.965115 8.864936 7.545347 5.158012 48 H 6.703054 8.112083 9.924217 8.087378 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994784 4.537604 0.000000 45 H 4.566657 7.201652 6.089244 1.771889 0.000000 46 H 3.494568 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824393 48 H 3.557190 5.128729 4.539436 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845403794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000025 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3641 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3641 726. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000002 0.000000663 0.000000187 2 9 0.000000398 0.000001019 0.000000641 3 9 -0.000000310 0.000000403 -0.000000104 4 8 -0.000000163 -0.000000077 0.000000121 5 7 0.000000802 -0.000000115 0.000000633 6 7 0.000000461 -0.000000454 -0.000000086 7 7 0.000001186 -0.000000256 0.000000478 8 7 -0.000000266 0.000000084 -0.000000092 9 7 -0.000000434 -0.000001986 -0.000001100 10 6 0.000000853 -0.000000811 0.000000460 11 6 0.000000585 -0.000000408 0.000000408 12 6 0.000000484 0.000000300 0.000000433 13 6 -0.000000015 0.000000265 0.000000082 14 6 -0.000000151 0.000000674 0.000000144 15 6 -0.000000579 0.000000778 -0.000000115 16 6 -0.000000035 0.000000408 0.000000154 17 6 -0.000000054 0.000000155 0.000000146 18 6 -0.000000052 -0.000000078 -0.000000312 19 6 -0.000000334 -0.000001703 -0.000000889 20 6 -0.000000211 -0.000000513 -0.000000356 21 6 -0.000000071 -0.000000698 -0.000000256 22 6 -0.000000200 -0.000001045 -0.000000474 23 6 -0.000000317 -0.000001264 -0.000000807 24 6 -0.000000397 -0.000001105 -0.000000740 25 6 -0.000000386 -0.000000690 -0.000000569 26 6 -0.000000038 0.000000561 0.000000105 27 6 -0.000000265 0.000000419 0.000000113 28 6 -0.000000161 0.000000546 0.000000148 29 6 -0.000000076 0.000000936 0.000000278 30 6 0.000000042 0.000001109 0.000000574 31 6 0.000000205 0.000000805 0.000000569 32 1 0.000000954 -0.000001012 0.000000215 33 1 0.000000854 0.000000244 0.000000612 34 1 -0.000000148 -0.000000051 -0.000000258 35 1 0.000000005 0.000000857 0.000000337 36 1 -0.000000056 0.000000183 0.000000089 37 1 0.000000065 -0.000000545 -0.000000157 38 1 -0.000000041 -0.000001214 -0.000000509 39 1 -0.000000577 -0.000001252 -0.000000909 40 1 -0.000000466 -0.000000576 -0.000000533 41 1 -0.000000296 0.000000128 -0.000000177 42 1 -0.000000085 0.000001089 0.000000341 43 1 0.000000222 0.000001373 0.000000682 44 1 0.000000605 0.000000414 0.000000593 45 1 0.000000475 0.000000009 0.000000252 46 1 -0.000000717 0.000000520 -0.000000265 47 1 -0.000000694 0.000000977 -0.000000079 48 1 -0.000000598 0.000000933 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001986 RMS 0.000000588 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 0.000000055 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= 1.64D-11 DEPred=-1.32D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.74041173D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 -0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 -0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 -0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09349 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 -0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00001 -0.00001 3.11676 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11409 -0.00000 0.00000 0.00000 0.00000 -3.11409 D13 0.03886 -0.00000 0.00000 0.00000 0.00000 0.03886 D14 -1.55658 -0.00000 0.00000 -0.00002 -0.00002 -1.55660 D15 2.58039 -0.00000 0.00000 -0.00002 -0.00002 2.58037 D16 0.54179 -0.00000 0.00000 -0.00002 -0.00002 0.54176 D17 1.55218 -0.00000 0.00000 -0.00003 -0.00003 1.55215 D18 -0.59404 -0.00000 0.00000 -0.00003 -0.00003 -0.59407 D19 -2.63264 -0.00000 0.00000 -0.00003 -0.00003 -2.63267 D20 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 -0.00000 0.00000 -0.00000 -0.00000 3.13177 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D27 -3.12397 0.00000 0.00000 0.00001 0.00001 -3.12397 D28 0.01389 -0.00000 0.00000 -0.00000 -0.00000 0.01389 D29 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-0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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 0.000028 0.000004 NO Predicted change in Energy=-1.771725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965430 7.979009 6.698546 2 9 0 -1.994855 10.816561 2.790160 3 9 0 2.389842 9.347503 -0.042776 4 8 0 1.083858 8.428612 4.478996 5 7 0 1.111226 11.213431 5.091374 6 7 0 2.123732 10.940274 5.942264 7 7 0 2.684246 12.647475 4.567206 8 7 0 -0.489078 7.380173 6.492154 9 7 0 3.766024 4.200588 11.973165 10 6 0 3.039609 11.825004 5.587953 11 6 0 1.463003 12.228886 4.281310 12 6 0 -0.109882 10.438931 5.113588 13 6 0 -0.053389 9.196325 4.181820 14 6 0 -1.352376 8.343999 4.379157 15 6 0 -1.368985 7.118760 3.455547 16 6 0 -1.474970 7.895328 5.809773 17 6 0 -2.183591 7.277622 8.053904 18 6 0 -0.863878 7.030634 7.772015 19 6 0 2.981163 4.682675 11.262831 20 6 0 0.123825 6.434244 8.682001 21 6 0 -0.110447 6.363657 10.063704 22 6 0 0.820116 5.787942 10.913039 23 6 0 2.016454 5.274532 10.390344 24 6 0 2.266096 5.346463 9.012749 25 6 0 1.325742 5.921580 8.172214 26 6 0 0.070940 9.646302 2.730031 27 6 0 1.187485 9.285896 1.973620 28 6 0 1.301703 9.710961 0.658680 29 6 0 0.337318 10.494426 0.043738 30 6 0 -0.781235 10.861121 0.785595 31 6 0 -0.893301 10.436210 2.099746 32 1 0 3.996162 11.881729 6.090298 33 1 0 0.807196 12.628744 3.520577 34 1 0 0.900365 7.982370 5.329520 35 1 0 -2.211017 8.978558 4.143423 36 1 0 -2.733789 7.069895 8.960445 37 1 0 -1.020557 6.777187 10.485567 38 1 0 0.630973 5.740786 11.980024 39 1 0 3.191171 4.949507 8.608514 40 1 0 1.514338 5.970478 7.105672 41 1 0 1.960578 8.673581 2.420550 42 1 0 0.460196 10.807763 -0.986861 43 1 0 -1.568157 11.472147 0.357350 44 1 0 -0.941380 11.088198 4.835017 45 1 0 -0.252770 10.114991 6.145847 46 1 0 -0.488812 6.497086 3.635190 47 1 0 -2.263944 6.518209 3.637251 48 1 0 -1.370878 7.426660 2.407123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926378 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639534 4.246522 4.795454 0.000000 5 N 5.446431 3.885979 5.610351 2.851486 0.000000 6 N 5.936380 5.187854 6.199068 3.087222 1.350480 7 N 7.632564 5.329552 5.677008 4.513074 2.192174 8 N 2.556075 5.270759 7.407016 2.761550 4.383723 9 N 9.349360 12.699859 13.144103 9.012922 10.177768 10 C 7.217034 5.847258 6.185897 4.073110 2.083091 11 C 6.596628 4.021812 5.278174 3.824253 1.345771 12 C 4.088699 3.015634 5.833346 2.422623 1.446184 13 C 4.036799 2.886377 4.882565 1.403933 2.500467 14 C 2.848636 3.008531 5.879175 2.439746 3.848406 15 C 3.715603 3.808962 5.597709 2.963039 5.059023 16 C 1.737351 4.233433 7.162257 2.933081 4.267824 17 C 1.714705 6.345606 9.526643 4.978049 5.926466 18 C 2.543279 6.358556 8.776419 4.073327 5.346276 19 C 8.189046 11.583241 12.244470 7.978234 9.177925 20 C 3.982950 7.642468 9.473313 4.750202 6.058729 21 C 4.699423 8.734060 10.830315 6.072839 7.052436 22 C 6.073968 9.959530 11.626023 6.959857 7.963194 23 C 6.764816 10.225825 11.206182 6.764761 8.010558 24 C 6.297197 9.316560 9.900817 5.608230 7.150679 25 C 4.981854 7.997107 8.964113 4.470299 6.127094 26 C 5.267686 2.375001 3.626988 2.359588 3.018945 27 C 6.424919 3.624495 2.348469 2.650016 3.666279 28 C 7.595266 4.078340 1.344689 4.035678 4.684280 29 C 7.843592 3.617407 2.352822 4.949387 5.156989 30 C 6.931108 2.343744 3.610120 4.799675 4.716489 31 C 5.610750 1.354533 4.068748 3.687877 3.684025 32 H 8.004058 6.922267 6.827677 4.796022 3.125272 33 H 6.778807 3.415993 5.095959 4.316969 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246680 35 H 2.845503 2.292664 6.231235 3.357268 4.114677 36 H 2.448742 7.256443 10.606465 6.041848 6.850018 37 H 4.423623 8.745576 11.361486 6.575307 7.302197 38 H 6.770359 10.821833 12.674768 7.980910 8.811015 39 H 7.122471 9.755534 9.738035 5.796366 7.478849 40 H 4.926283 7.377168 7.954315 3.623143 5.631026 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877063 4.504802 2.597535 5.993740 6.126447 43 H 7.373273 2.555470 4.509985 5.769251 5.445826 44 H 4.151695 2.316255 6.157915 3.361806 2.072341 45 H 3.496629 3.845477 6.772850 2.721919 2.044253 46 H 4.208786 4.651893 5.471651 2.629846 5.188883 47 H 3.463747 4.389283 6.573069 3.945372 5.962497 48 H 4.611290 3.468068 4.882075 3.364862 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450109 6.443593 0.000000 9 N 9.191966 11.285760 7.632636 0.000000 10 C 1.321785 1.358185 5.746802 9.971476 0.000000 11 C 2.203600 1.322266 5.675251 11.354386 2.087132 12 C 2.434559 3.603242 3.376423 10.049545 3.473544 13 C 3.298542 4.421947 2.970838 10.012510 4.295789 14 C 4.611645 5.903354 2.477701 10.051608 5.733071 15 C 5.743414 6.944866 3.172311 10.365030 6.792024 16 C 4.715920 6.436301 1.304995 8.894184 5.989406 17 C 6.035484 8.042899 2.306719 7.760584 7.351286 18 C 5.249674 7.376239 1.378657 6.862566 6.556929 19 C 8.258399 10.409496 6.486788 1.163181 9.122528 20 C 5.640044 7.879819 2.462897 5.393198 6.865510 21 C 6.551583 8.803873 3.732645 4.832384 7.731850 22 C 7.276987 9.528787 4.877849 3.510261 8.350378 23 C 7.203996 9.418874 5.089921 2.592233 8.186483 24 C 6.382700 8.558183 4.252100 3.510965 7.368789 25 C 5.549482 7.751083 2.871178 4.833634 6.668295 26 C 4.025762 4.383106 4.427475 11.346584 4.661272 27 C 4.400416 4.501910 5.182644 11.510870 4.789659 28 C 5.486639 5.080464 6.532143 12.823988 5.638016 29 C 6.179213 5.532220 7.208577 13.916884 6.309606 30 C 5.919150 5.431501 6.690827 13.791373 6.212130 31 C 4.911365 4.876155 5.366192 12.572855 5.437289 32 H 2.101011 2.151116 6.367328 9.677861 1.081925 33 H 3.232455 2.149209 6.169125 12.297752 3.147015 34 H 3.259030 5.052382 1.909165 8.164061 4.405563 35 H 5.086669 6.132222 3.322114 10.948007 6.144753 36 H 6.905415 8.931129 3.350740 7.717316 8.204687 37 H 6.918052 9.122108 4.073501 5.635882 8.121085 38 H 8.106636 10.337706 5.835993 3.492965 9.147557 39 H 6.643614 8.709068 4.891968 3.494597 7.511273 40 H 5.140404 7.238425 2.525336 5.647573 6.237419 41 H 4.191299 4.574240 4.924600 10.701390 4.596544 42 H 7.127250 6.259281 8.281617 14.917960 7.135568 43 H 6.715966 6.098132 7.452817 14.705652 6.979629 44 H 3.262329 3.955785 4.086580 10.979617 4.118018 45 H 2.523945 4.187082 2.766767 9.224343 3.751686 46 H 5.647114 6.983140 2.990332 9.638431 6.682047 47 H 6.642247 7.932044 3.470390 10.546058 7.752096 48 H 6.087283 6.954632 4.179380 11.327156 6.993962 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392016 1.554173 0.000000 14 C 4.798779 2.543997 1.566131 0.000000 15 C 5.900460 3.918925 2.564087 1.534452 0.000000 16 C 5.454137 2.969521 2.522641 1.504327 2.481264 17 C 7.214231 4.789530 4.817906 3.915590 4.672655 18 C 6.679911 4.387736 4.270435 3.670837 4.346814 19 C 10.391907 8.972303 8.928732 8.920192 9.263475 20 C 7.398470 5.368958 5.283193 4.933640 5.478400 21 C 8.385269 6.411825 6.528693 6.146399 6.769183 22 C 9.267087 7.492011 7.595354 7.344710 7.885267 23 C 9.273060 7.683520 7.629580 7.543541 7.934342 24 C 8.390424 6.839733 6.598433 6.599146 6.872943 25 C 7.412157 5.641158 5.343145 5.237147 5.562530 26 C 3.318742 2.518393 1.525001 2.537999 2.998038 27 C 3.750005 3.587764 2.534549 3.622799 3.664441 28 C 4.414682 4.729558 3.809677 4.770185 4.655594 29 C 4.715139 5.089838 4.354474 5.125940 5.093823 30 C 4.373489 4.400055 3.851707 4.424454 4.634583 31 C 3.677645 3.114000 2.564722 3.127909 3.615239 32 H 3.132068 4.460406 5.220398 6.637047 7.642813 33 H 1.081057 2.859021 3.599910 4.874418 5.924519 34 H 4.410012 2.664942 1.923682 2.471600 3.067173 35 H 4.907348 2.736545 2.168929 1.093389 2.154307 36 H 8.131578 5.747487 5.877203 4.951752 5.671771 37 H 8.624494 6.564743 6.820914 6.312943 7.046932 38 H 10.102371 8.352806 8.556932 8.275480 8.863710 39 H 8.642952 7.296933 6.939615 7.074875 7.214829 40 H 6.866391 5.154955 4.627394 4.613625 4.791192 41 H 4.043539 3.828279 2.726059 3.862697 3.817679 42 H 5.547869 6.138120 5.438361 6.176545 6.057198 43 H 5.015780 5.080935 4.701112 5.099686 5.347006 44 H 2.718238 1.091119 2.189607 2.812002 4.224005 45 H 3.299837 1.091289 2.177408 2.732533 4.178642 46 H 6.089383 4.226984 2.788241 2.170327 1.092454 47 H 6.849583 4.710798 3.515027 2.171381 1.092991 48 H 5.882588 4.241326 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740420 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722697 3.028623 2.502870 3.717749 1.403200 22 C 5.979282 4.406365 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944539 3.764650 2.452510 2.425280 25 C 4.161826 3.764076 2.486885 3.718497 1.402609 26 C 3.865303 6.247974 5.756493 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127006 8.529816 7.904014 11.855474 8.746311 29 C 6.579275 8.992529 8.553771 12.908696 9.547264 30 C 5.875335 8.224134 7.968031 12.731901 9.097780 31 C 4.534173 6.862472 6.616151 11.492465 7.770223 32 H 6.775203 7.952540 7.069744 8.922539 7.168473 33 H 5.731835 7.624328 7.225376 11.305248 8.091918 34 H 2.424961 4.174892 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607607 2.940670 37 H 4.829056 2.741545 2.729862 4.583108 2.163347 38 H 6.866516 5.069325 4.648185 2.675324 3.408084 39 H 6.187381 5.883518 4.634031 2.675949 3.408586 40 H 3.784226 4.035152 2.687723 4.592601 2.152538 41 H 4.888303 7.131445 6.270168 9.754735 6.898845 42 H 7.643389 10.059172 9.630047 13.925765 10.617331 43 H 6.521598 8.786908 8.671811 13.628014 9.876391 44 H 3.380723 5.140507 5.009570 9.886044 6.131333 45 H 2.556095 3.926756 3.539934 8.133383 4.485734 46 H 2.767020 4.796514 4.187920 8.574014 5.084248 47 H 2.690500 4.482186 4.395343 9.435561 5.581935 48 H 3.436352 5.706913 5.403328 10.241742 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036879 9.077987 9.032043 7.923375 6.713080 27 C 8.699056 9.606450 9.360528 8.138297 7.054099 28 C 10.082316 10.989718 10.719052 9.474670 8.415057 29 C 10.847280 11.854358 11.709785 10.519737 9.378701 30 C 10.332495 11.439694 11.458108 10.362612 9.132390 31 C 8.979041 10.110209 10.190369 9.147509 7.885487 32 H 7.943633 8.395257 8.128019 7.365022 6.854844 33 H 9.105268 10.072003 10.136096 9.237097 8.178794 34 H 5.104358 5.999803 5.847220 4.730687 3.536765 35 H 6.804397 8.074372 8.403293 7.546322 6.171299 36 H 2.932213 4.252795 5.275675 5.288837 4.291821 37 H 1.085023 2.132935 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248800 9.041568 8.664541 7.390544 6.407664 42 H 11.924375 12.920363 12.746741 11.535999 10.416939 43 H 11.065031 12.224427 12.325617 11.275701 10.012769 44 H 7.095838 8.254571 8.567915 7.791590 6.555202 45 H 5.426082 6.526911 6.826067 6.107592 4.917577 46 H 6.441022 7.428544 7.307743 6.150739 4.920203 47 H 6.779435 7.936108 8.091527 7.126727 5.814439 48 H 7.832107 8.935126 8.935183 7.822346 6.540130 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629911 5.619079 6.440095 7.202266 7.211452 33 H 3.172065 3.703016 4.116850 4.106642 3.623221 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766024 4.043800 5.001905 5.059574 4.106498 36 H 7.302222 8.312809 9.601028 10.033284 9.220306 37 H 8.340955 9.144524 10.515115 11.166624 10.527357 38 H 10.056295 10.630411 12.016031 12.851391 12.390617 39 H 8.145692 8.175626 9.457346 10.594621 10.579473 40 H 5.894177 6.118562 7.456550 8.468908 8.314531 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744963 3.995992 4.936597 4.994395 4.058943 45 H 3.462984 4.491015 5.717397 6.142305 5.437672 46 H 3.324184 3.653526 4.732288 5.436888 5.220202 47 H 4.007456 4.726535 5.637322 5.957366 5.402893 48 H 2.666444 3.192164 3.926548 4.232578 3.843508 31 32 33 34 35 31 C 0.000000 32 H 6.474633 0.000000 33 H 3.117316 4.163052 0.000000 34 H 4.435089 5.036640 4.986958 0.000000 35 H 2.835092 7.123748 4.777176 3.475617 0.000000 36 H 7.860577 8.756925 8.545850 5.217596 5.207685 37 H 9.150226 8.398940 9.278604 5.632693 6.818065 38 H 11.044922 9.150111 10.910420 7.023281 8.942728 39 H 9.441975 7.419240 9.515310 5.019746 8.084177 40 H 7.127327 6.491019 7.595095 2.753069 5.630429 41 H 3.369629 5.282317 4.264231 3.172370 4.523661 42 H 3.390745 7.983899 4.873744 6.933489 6.066399 43 H 2.136478 7.999756 4.121411 6.557028 4.578822 44 H 2.812313 5.156040 2.675547 3.644548 2.557511 45 H 4.109062 4.601942 3.786096 2.558161 3.022567 46 H 4.247105 7.425424 6.268174 2.647005 3.063004 47 H 4.426435 8.600798 6.839895 3.875616 2.512435 48 H 3.062671 7.887873 5.748519 3.742695 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312323 0.000000 38 H 4.712325 2.456640 0.000000 39 H 6.302782 4.960080 4.306718 0.000000 40 H 4.763978 4.301182 4.959072 2.472384 0.000000 41 H 8.208479 8.804997 10.087253 7.326253 5.427363 42 H 11.096041 12.249685 13.922771 11.569297 9.486814 43 H 9.734052 11.176909 13.144247 11.544598 9.236341 44 H 6.031472 7.107729 9.061911 8.306672 6.113713 45 H 4.832187 5.528436 7.345223 6.678899 4.606618 46 H 5.807442 6.876691 8.453530 6.377400 4.041556 47 H 5.372291 6.965093 8.864920 7.545368 5.158040 48 H 6.703047 8.112078 9.924214 8.087388 5.702746 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481226 5.994775 4.537595 0.000000 45 H 4.566663 7.201651 6.089237 1.771889 0.000000 46 H 3.494566 6.391081 6.054788 4.766835 4.410029 47 H 4.896180 6.870490 5.981921 4.905978 4.824388 48 H 3.557189 5.128725 4.539433 4.414295 4.738707 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845858235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000027 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 3014 2546. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3052 2484. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000062 0.000000606 0.000000299 2 9 0.000000215 0.000001087 0.000000623 3 9 -0.000000406 0.000000436 -0.000000046 4 8 -0.000000111 0.000000030 -0.000000310 5 7 0.000000599 -0.000000175 0.000000166 6 7 0.000000787 -0.000000579 0.000000469 7 7 0.000000781 -0.000000564 0.000000389 8 7 -0.000000175 -0.000000007 -0.000000112 9 7 -0.000000460 -0.000001976 -0.000001129 10 6 0.000000851 -0.000000697 0.000000185 11 6 0.000000949 0.000000177 0.000000672 12 6 0.000000456 0.000000070 0.000000322 13 6 0.000000106 0.000000383 0.000000217 14 6 -0.000000176 0.000000556 0.000000147 15 6 -0.000000545 0.000000783 -0.000000011 16 6 -0.000000116 0.000000371 0.000000010 17 6 -0.000000035 0.000000231 -0.000000025 18 6 -0.000000185 -0.000000099 0.000000008 19 6 -0.000000281 -0.000001725 -0.000000850 20 6 -0.000000192 -0.000000491 -0.000000296 21 6 -0.000000071 -0.000000647 -0.000000446 22 6 -0.000000122 -0.000001050 -0.000000547 23 6 -0.000000396 -0.000001240 -0.000000715 24 6 -0.000000487 -0.000001088 -0.000000830 25 6 -0.000000418 -0.000000734 -0.000000513 26 6 0.000000053 0.000000507 0.000000334 27 6 -0.000000087 0.000000348 -0.000000018 28 6 -0.000000227 0.000000599 0.000000076 29 6 -0.000000040 0.000000930 0.000000384 30 6 0.000000172 0.000001067 0.000000464 31 6 0.000000088 0.000000960 0.000000355 32 1 0.000000904 -0.000001059 0.000000171 33 1 0.000000855 0.000000188 0.000000696 34 1 -0.000000151 -0.000000190 -0.000000051 35 1 -0.000000050 0.000000895 0.000000344 36 1 0.000000042 0.000000178 0.000000050 37 1 0.000000091 -0.000000489 -0.000000156 38 1 -0.000000013 -0.000001183 -0.000000491 39 1 -0.000000577 -0.000001296 -0.000000895 40 1 -0.000000492 -0.000000592 -0.000000582 41 1 -0.000000254 0.000000086 -0.000000115 42 1 -0.000000084 0.000001057 0.000000416 43 1 0.000000225 0.000001349 0.000000723 44 1 0.000000573 0.000000444 0.000000548 45 1 0.000000470 0.000000061 0.000000412 46 1 -0.000000698 0.000000527 -0.000000261 47 1 -0.000000711 0.000000972 -0.000000069 48 1 -0.000000595 0.000000985 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001976 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000052 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= 3.64D-12 DEPred=-1.77D-11 R=-2.05D-01 Trust test=-2.05D-01 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-4.75764471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 -0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11187 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 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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 0.000029 0.000004 NO Predicted change in Energy=-1.880594D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979008 6.698543 2 9 0 -1.994852 10.816557 2.790161 3 9 0 2.389857 9.347516 -0.042766 4 8 0 1.083861 8.428604 4.478996 5 7 0 1.111219 11.213434 5.091373 6 7 0 2.123746 10.940270 5.942235 7 7 0 2.684209 12.647511 4.567203 8 7 0 -0.489079 7.380162 6.492151 9 7 0 3.766017 4.200580 11.973166 10 6 0 3.039605 11.825019 5.587922 11 6 0 1.462964 12.228914 4.281327 12 6 0 -0.109881 10.438920 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474970 7.895319 5.809770 17 6 0 -2.183590 7.277624 8.053904 18 6 0 -0.863879 7.030631 7.772014 19 6 0 2.981156 4.682668 11.262832 20 6 0 0.123823 6.434240 8.682000 21 6 0 -0.110430 6.363696 10.063709 22 6 0 0.820131 5.787980 10.913045 23 6 0 2.016449 5.274526 10.390345 24 6 0 2.266072 5.346415 9.012744 25 6 0 1.325720 5.921534 8.172208 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187495 9.285901 1.973626 28 6 0 1.301716 9.710970 0.658688 29 6 0 0.337330 10.494435 0.043746 30 6 0 -0.781226 10.861125 0.785601 31 6 0 -0.893294 10.436210 2.099750 32 1 0 3.996169 11.881743 6.090246 33 1 0 0.807135 12.628783 3.520619 34 1 0 0.900369 7.982359 5.329519 35 1 0 -2.211013 8.978548 4.143418 36 1 0 -2.733787 7.069899 8.960446 37 1 0 -1.020522 6.777262 10.485574 38 1 0 0.631004 5.740857 11.980034 39 1 0 3.191132 4.949426 8.608506 40 1 0 1.514301 5.970401 7.105662 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460212 10.807775 -0.986852 43 1 0 -1.568147 11.472150 0.357354 44 1 0 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6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358553 8.776419 4.073327 5.346278 19 C 8.189045 11.583239 12.244468 7.978233 9.177935 20 C 3.982950 7.642464 9.473311 4.750201 6.058733 21 C 4.699424 8.734044 10.830302 6.072824 7.052411 22 C 6.073968 9.959516 11.626011 6.959845 7.963175 23 C 6.764815 10.225822 11.206180 6.764760 8.010566 24 C 6.297195 9.316569 9.900827 5.608242 7.150716 25 C 4.981851 7.997117 8.964124 4.470314 6.127133 26 C 5.267684 2.375002 3.626988 2.359587 3.018938 27 C 6.424919 3.624495 2.348469 2.650014 3.666272 28 C 7.595266 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949385 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716476 31 C 5.610747 1.354533 4.068748 3.687877 3.684014 32 H 8.004074 6.922248 6.827619 4.796023 3.125272 33 H 6.778779 3.415971 5.096021 4.317009 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606465 6.041847 6.850013 37 H 4.423624 8.745548 11.361462 6.575283 7.302147 38 H 6.770361 10.821812 12.674749 7.980892 8.810979 39 H 7.122469 9.755552 9.738056 5.796389 7.478908 40 H 4.926279 7.377190 7.954340 3.623178 5.631095 41 H 6.561191 4.513805 2.589675 2.250740 3.782264 42 H 8.877062 4.504802 2.597534 5.993737 6.126434 43 H 7.373270 2.555470 4.509984 5.769250 5.445812 44 H 4.151672 2.316261 6.157922 3.361807 2.072339 45 H 3.496627 3.845488 6.772845 2.721916 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389286 6.573072 3.945369 5.962498 48 H 4.611296 3.468071 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443613 0.000000 9 N 9.191986 11.285798 7.632634 0.000000 10 C 1.321785 1.358185 5.746824 9.971514 0.000000 11 C 2.203600 1.322266 5.675263 11.354408 2.087132 12 C 2.434560 3.603242 3.376420 10.049537 3.473545 13 C 3.298533 4.421953 2.970837 10.012506 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743408 6.944873 3.172309 10.365027 6.792022 16 C 4.715934 6.436309 1.304995 8.894183 5.989419 17 C 6.035500 8.042899 2.306719 7.760582 7.351301 18 C 5.249693 7.376251 1.378657 6.862565 6.556950 19 C 8.258420 10.409532 6.486787 1.163181 9.122566 20 C 5.640063 7.879839 2.462896 5.393198 6.865537 21 C 6.551574 8.803858 3.732640 4.832384 7.731845 22 C 7.276981 9.528781 4.877846 3.510262 8.350380 23 C 7.204016 9.418906 5.089920 2.592233 8.186518 24 C 6.382749 8.558251 4.252102 3.510965 7.368857 25 C 5.549534 7.751149 2.871181 4.833634 6.668363 26 C 4.025738 4.383102 4.427475 11.346581 4.661251 27 C 4.400382 4.501912 5.182644 11.510867 4.789631 28 C 5.486600 5.080457 6.532143 12.823985 5.637979 29 C 6.179177 5.532200 7.208577 13.916881 6.309567 30 C 5.919122 5.431475 6.690827 13.791370 6.212095 31 C 4.911344 4.876136 5.366191 12.572852 5.437263 32 H 2.101011 2.151116 6.367355 9.677912 1.081925 33 H 3.232455 2.149208 6.169133 12.297770 3.147015 34 H 3.259035 5.052410 1.909167 8.164058 4.405580 35 H 5.086672 6.132216 3.322114 10.948005 6.144752 36 H 6.905432 8.931126 3.350740 7.717313 8.204702 37 H 6.918019 9.122060 4.073493 5.635883 8.121051 38 H 8.106614 10.337677 5.835989 3.492965 9.147539 39 H 6.643683 8.709168 4.891972 3.494596 7.511369 40 H 5.140485 7.238526 2.525342 5.647573 6.237519 41 H 4.191264 4.574254 4.924600 10.701387 4.596522 42 H 7.127212 6.259259 8.281616 14.917957 7.135525 43 H 6.715941 6.098101 7.452817 14.705649 6.979594 44 H 3.262333 3.955779 4.086568 10.979602 4.118018 45 H 2.523955 4.187081 2.766764 9.224328 3.751692 46 H 5.647106 6.983155 2.990330 9.638427 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087270 6.954634 4.179378 11.327153 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524002 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969518 2.522641 1.504326 2.481264 17 C 7.214220 4.789518 4.817902 3.915590 4.672661 18 C 6.679913 4.387726 4.270431 3.670836 4.346816 19 C 10.391928 8.972295 8.928729 8.920190 9.263473 20 C 7.398478 5.368948 5.283189 4.933639 5.478400 21 C 8.385242 6.411792 6.528675 6.146393 6.769188 22 C 9.267068 7.491982 7.595339 7.344705 7.885270 23 C 9.273077 7.683510 7.629576 7.543539 7.934340 24 C 8.390475 6.839745 6.598442 6.599148 6.872935 25 C 7.412208 5.641174 5.343157 5.237149 5.562522 26 C 3.318751 2.518393 1.525001 2.538000 2.998040 27 C 3.750026 3.587763 2.534549 3.622800 3.664444 28 C 4.414698 4.729557 3.809677 4.770186 4.655597 29 C 4.715142 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400057 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220391 6.637049 7.642808 33 H 1.081057 2.859019 3.599930 4.874423 5.924536 34 H 4.410039 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131562 5.747473 5.877198 4.951753 5.671777 37 H 8.624436 6.564691 6.820885 6.312933 7.046941 38 H 10.102333 8.352765 8.556910 8.275473 8.863716 39 H 8.643031 7.296961 6.939634 7.074879 7.214817 40 H 6.866476 5.154994 4.627421 4.613631 4.791176 41 H 4.043570 3.828276 2.726058 3.862698 3.817681 42 H 5.547870 6.138120 5.438361 6.176545 6.057201 43 H 5.015764 5.080938 4.701113 5.099687 5.347009 44 H 2.718228 1.091119 2.189606 2.811995 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089401 4.226982 2.788240 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486884 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291531 6.763581 27 C 4.872210 7.236516 6.551006 10.521232 7.366522 28 C 6.127007 8.529815 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731898 9.097777 31 C 4.534173 6.862469 6.616148 11.492463 7.770220 32 H 6.775220 7.952565 7.069773 8.922588 7.168510 33 H 5.731832 7.624304 7.225369 11.305264 8.091918 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940668 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408586 40 H 3.784229 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131445 6.270167 9.754733 6.898843 42 H 7.643389 10.059171 9.630045 13.925763 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876387 44 H 3.380709 5.140482 5.009550 9.886029 6.131314 45 H 2.556097 3.926746 3.539923 8.133367 4.485719 46 H 2.767021 4.796520 4.187922 8.574011 5.084248 47 H 2.690501 4.482195 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036863 9.077972 9.032040 7.923385 6.713091 27 C 8.699041 9.606436 9.360526 8.138307 7.054111 28 C 10.082302 10.989704 10.719049 9.474680 8.415068 29 C 10.847265 11.854344 11.709782 10.519747 9.378711 30 C 10.332479 11.439680 11.458105 10.362621 9.132400 31 C 8.979025 10.110195 10.190366 9.147518 7.885497 32 H 7.943639 8.395270 8.128066 7.365102 6.854922 33 H 9.105233 10.071977 10.136107 9.237143 8.178838 34 H 5.104345 5.999792 5.847218 4.730697 3.536779 35 H 6.804391 8.074367 8.403291 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041554 8.664539 7.390555 6.407677 42 H 11.924360 12.920350 12.746738 11.536009 10.416949 43 H 11.065015 12.224413 12.325614 11.275709 10.012778 44 H 7.095796 8.254534 8.567899 7.791595 6.555209 45 H 5.426044 6.526876 6.826051 6.107597 4.917588 46 H 6.441028 7.428549 7.307740 6.150729 4.920193 47 H 6.779449 7.936119 8.091526 7.126714 5.814426 48 H 7.832110 8.935127 8.935181 7.822339 6.540124 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629884 5.619040 6.440043 7.202215 7.211409 33 H 3.172095 3.703069 4.116903 4.106678 3.623234 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059574 4.106498 36 H 7.302219 8.312807 9.601027 10.033282 9.220303 37 H 8.340928 9.144499 10.515090 11.166598 10.527330 38 H 10.056274 10.630391 12.016011 12.851370 12.390596 39 H 8.145712 8.175647 9.457367 10.594641 10.579492 40 H 5.894203 6.118589 7.456576 8.468932 8.314553 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936604 4.994404 4.058953 45 H 3.462985 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653529 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192166 3.926551 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474603 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036654 4.986990 0.000000 35 H 2.835091 7.123748 4.777165 3.475619 0.000000 36 H 7.860574 8.756951 8.545820 5.217596 5.207686 37 H 9.150199 8.398918 9.278536 5.632672 6.818055 38 H 11.044901 9.150104 10.910373 7.023264 8.942720 39 H 9.441993 7.419349 9.515386 5.019765 8.084182 40 H 7.127350 6.491125 7.595174 2.753103 5.630436 41 H 3.369629 5.282281 4.264291 3.172367 4.523661 42 H 3.390745 7.983842 4.873779 6.933488 6.066398 43 H 2.136478 7.999715 4.121408 6.557029 4.578821 44 H 2.812320 5.156042 2.675530 3.644546 2.557505 45 H 4.109068 4.601951 3.786087 2.558157 3.022578 46 H 4.247108 7.425421 6.268202 2.647000 3.063004 47 H 4.426437 8.600798 6.839905 3.875614 2.512435 48 H 3.062674 7.887858 5.748540 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312342 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763966 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804973 10.087233 7.326275 5.427392 42 H 11.096039 12.249660 13.922750 11.569316 9.486837 43 H 9.734049 11.176882 13.144225 11.544616 9.236362 44 H 6.031445 7.107666 9.061862 8.306692 6.113742 45 H 4.832176 5.528378 7.345176 6.678919 4.606652 46 H 5.807448 6.876701 8.453537 6.377385 4.041535 47 H 5.372302 6.965115 8.864937 7.545347 5.158012 48 H 6.703054 8.112083 9.924218 8.087378 5.702734 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994784 4.537604 0.000000 45 H 4.566657 7.201653 6.089244 1.771889 0.000000 46 H 3.494569 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824393 48 H 3.557190 5.128729 4.539436 4.414293 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845362085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000029 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3477 128. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1330 709. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000064 0.000000638 0.000000234 2 9 0.000000384 0.000001021 0.000000661 3 9 -0.000000331 0.000000407 -0.000000080 4 8 -0.000000108 -0.000000089 0.000000109 5 7 0.000000564 -0.000000160 0.000000586 6 7 0.000000639 -0.000000549 0.000000074 7 7 0.000001142 -0.000000464 0.000000694 8 7 -0.000000117 0.000000047 -0.000000105 9 7 -0.000000394 -0.000002009 -0.000001064 10 6 0.000000889 -0.000000551 0.000000219 11 6 0.000000835 -0.000000217 0.000000321 12 6 0.000000392 0.000000251 0.000000411 13 6 -0.000000027 0.000000220 0.000000124 14 6 -0.000000128 0.000000674 0.000000127 15 6 -0.000000589 0.000000771 -0.000000113 16 6 -0.000000187 0.000000463 0.000000109 17 6 -0.000000073 0.000000168 0.000000109 18 6 -0.000000173 -0.000000078 -0.000000213 19 6 -0.000000465 -0.000001625 -0.000001006 20 6 -0.000000195 -0.000000514 -0.000000351 21 6 -0.000000084 -0.000000695 -0.000000228 22 6 -0.000000171 -0.000001055 -0.000000482 23 6 -0.000000243 -0.000001308 -0.000000750 24 6 -0.000000376 -0.000001126 -0.000000679 25 6 -0.000000370 -0.000000693 -0.000000587 26 6 -0.000000061 0.000000572 0.000000124 27 6 -0.000000187 0.000000399 0.000000050 28 6 -0.000000184 0.000000577 0.000000107 29 6 -0.000000079 0.000000916 0.000000326 30 6 0.000000094 0.000001093 0.000000537 31 6 0.000000152 0.000000858 0.000000517 32 1 0.000000887 -0.000001050 0.000000207 33 1 0.000000802 0.000000235 0.000000604 34 1 -0.000000168 -0.000000053 -0.000000244 35 1 0.000000000 0.000000868 0.000000337 36 1 -0.000000036 0.000000196 0.000000056 37 1 0.000000077 -0.000000539 -0.000000162 38 1 -0.000000043 -0.000001199 -0.000000519 39 1 -0.000000593 -0.000001255 -0.000000921 40 1 -0.000000469 -0.000000585 -0.000000547 41 1 -0.000000296 0.000000121 -0.000000161 42 1 -0.000000088 0.000001088 0.000000355 43 1 0.000000224 0.000001368 0.000000691 44 1 0.000000601 0.000000430 0.000000585 45 1 0.000000483 -0.000000011 0.000000292 46 1 -0.000000707 0.000000517 -0.000000260 47 1 -0.000000689 0.000000985 -0.000000077 48 1 -0.000000597 0.000000941 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002009 RMS 0.000000586 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 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= -1.55D-11 DEPred=-1.88D-11 R= 8.22D-01 Trust test= 8.22D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.78155952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 -0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 -0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 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2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 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0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.221911D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965429 7.979009 6.698545 2 9 0 -1.994854 10.816560 2.790160 3 9 0 2.389846 9.347508 -0.042774 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111224 11.213432 5.091374 6 7 0 2.123735 10.940273 5.942257 7 7 0 2.684235 12.647486 4.567207 8 7 0 -0.489078 7.380169 6.492153 9 7 0 3.766022 4.200585 11.973165 10 6 0 3.039606 11.825009 5.587946 11 6 0 1.462992 12.228894 4.281316 12 6 0 -0.109882 10.438927 5.113590 13 6 0 -0.053388 9.196323 4.181820 14 6 0 -1.352374 8.343996 4.379156 15 6 0 -1.368981 7.118757 3.455546 16 6 0 -1.474970 7.895325 5.809772 17 6 0 -2.183590 7.277623 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981160 4.682672 11.262832 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110440 6.363671 10.063706 22 6 0 0.820121 5.787956 10.913041 23 6 0 2.016452 5.274530 10.390344 24 6 0 2.266088 5.346446 9.012747 25 6 0 1.325735 5.921563 8.172211 26 6 0 0.070942 9.646302 2.730031 27 6 0 1.187488 9.285898 1.973621 28 6 0 1.301707 9.710965 0.658682 29 6 0 0.337321 10.494429 0.043740 30 6 0 -0.781233 10.861122 0.785597 31 6 0 -0.893299 10.436210 2.099747 32 1 0 3.996162 11.881733 6.090286 33 1 0 0.807179 12.628755 3.520589 34 1 0 0.900366 7.982367 5.329520 35 1 0 -2.211015 8.978554 4.143421 36 1 0 -2.733788 7.069897 8.960446 37 1 0 -1.020544 6.777214 10.485570 38 1 0 0.630984 5.740812 11.980028 39 1 0 3.191157 4.949478 8.608511 40 1 0 1.514325 5.970450 7.105669 41 1 0 1.960581 8.673583 2.420551 42 1 0 0.460200 10.807767 -0.986859 43 1 0 -1.568155 11.472148 0.357351 44 1 0 -0.941383 11.088193 4.835020 45 1 0 -0.252768 10.114987 6.145848 46 1 0 -0.488808 6.497084 3.635189 47 1 0 -2.263941 6.518205 3.637248 48 1 0 -1.370874 7.426657 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926376 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246522 4.795454 0.000000 5 N 5.446428 3.885977 5.610350 2.851489 0.000000 6 N 5.936382 5.187851 6.199057 3.087220 1.350480 7 N 7.632560 5.329546 5.677010 4.513081 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383725 9 N 9.349360 12.699858 13.144104 9.012922 10.177771 10 C 7.217035 5.847253 6.185888 4.073112 2.083092 11 C 6.596622 4.021807 5.278181 3.824262 1.345771 12 C 4.088695 3.015634 5.833346 2.422624 1.446184 13 C 4.036798 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715605 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345604 9.526643 4.978048 5.926463 18 C 2.543279 6.358555 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978234 9.177928 20 C 3.982950 7.642466 9.473313 4.750202 6.058730 21 C 4.699424 8.734054 10.830312 6.072834 7.052427 22 C 6.073968 9.959525 11.626020 6.959853 7.963187 23 C 6.764816 10.225824 11.206183 6.764761 8.010561 24 C 6.297196 9.316563 9.900822 5.608235 7.150692 25 C 4.981853 7.997110 8.964118 4.470305 6.127107 26 C 5.267685 2.375001 3.626988 2.359588 3.018944 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595266 4.078340 1.344689 4.035678 4.684278 29 C 7.843591 3.617407 2.352822 4.949387 5.156986 30 C 6.931107 2.343744 3.610120 4.799675 4.716485 31 C 5.610748 1.354533 4.068748 3.687878 3.684022 32 H 8.004060 6.922262 6.827663 4.796022 3.125272 33 H 6.778799 3.415988 5.095976 4.316980 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246684 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256440 10.606465 6.041848 6.850015 37 H 4.423623 8.745566 11.361479 6.575299 7.302178 38 H 6.770360 10.821825 12.674763 7.980904 8.811001 39 H 7.122470 9.755541 9.738044 5.796375 7.478870 40 H 4.926282 7.377176 7.954325 3.623156 5.631050 41 H 6.561192 4.513804 2.589675 2.250744 3.782266 42 H 8.877062 4.504802 2.597535 5.993740 6.126444 43 H 7.373271 2.555470 4.509985 5.769251 5.445822 44 H 4.151688 2.316255 6.157917 3.361806 2.072340 45 H 3.496627 3.845479 6.772849 2.721918 2.044253 46 H 4.208788 4.651895 5.471653 2.629845 5.188884 47 H 3.463751 4.389284 6.573070 3.945371 5.962497 48 H 4.611292 3.468070 4.882076 3.364861 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450114 6.443599 0.000000 9 N 9.191972 11.285770 7.632635 0.000000 10 C 1.321785 1.358185 5.746808 9.971486 0.000000 11 C 2.203600 1.322266 5.675254 11.354393 2.087132 12 C 2.434559 3.603242 3.376423 10.049543 3.473545 13 C 3.298540 4.421949 2.970838 10.012510 4.295788 14 C 4.611645 5.903355 2.477701 10.051607 5.733072 15 C 5.743412 6.944869 3.172310 10.365029 6.792024 16 C 4.715923 6.436302 1.304995 8.894184 5.989409 17 C 6.035487 8.042898 2.306719 7.760583 7.351289 18 C 5.249678 7.376241 1.378657 6.862566 6.556934 19 C 8.258405 10.409506 6.486788 1.163181 9.122539 20 C 5.640048 7.879824 2.462897 5.393198 6.865517 21 C 6.551577 8.803865 3.732643 4.832384 7.731845 22 C 7.276983 9.528783 4.877848 3.510261 8.350375 23 C 7.204001 9.418883 5.089921 2.592233 8.186492 24 C 6.382717 8.558204 4.252101 3.510965 7.368811 25 C 5.549500 7.751104 2.871180 4.833634 6.668317 26 C 4.025756 4.383106 4.427476 11.346584 4.661267 27 C 4.400408 4.501912 5.182645 11.510870 4.789653 28 C 5.486629 5.080464 6.532144 12.823988 5.638007 29 C 6.179204 5.532216 7.208577 13.916884 6.309597 30 C 5.919142 5.431495 6.690828 13.791373 6.212121 31 C 4.911360 4.876151 5.366192 12.572855 5.437282 32 H 2.101011 2.151116 6.367335 9.677875 1.081925 33 H 3.232455 2.149209 6.169127 12.297758 3.147015 34 H 3.259031 5.052390 1.909166 8.164060 4.405568 35 H 5.086670 6.132221 3.322114 10.948007 6.144753 36 H 6.905418 8.931127 3.350740 7.717315 8.204689 37 H 6.918037 9.122089 4.073498 5.635882 8.121070 38 H 8.106625 10.337693 5.835992 3.492965 9.147547 39 H 6.643638 8.709101 4.891969 3.494597 7.511305 40 H 5.140432 7.238459 2.525338 5.647573 6.237453 41 H 4.191291 4.574245 4.924601 10.701391 4.596540 42 H 7.127241 6.259277 8.281617 14.917961 7.135558 43 H 6.715959 6.098125 7.452817 14.705652 6.979620 44 H 3.262330 3.955784 4.086577 10.979614 4.118018 45 H 2.523948 4.187082 2.766766 9.224340 3.751688 46 H 5.647112 6.983145 2.990331 9.638429 6.682047 47 H 6.642247 7.932046 3.470390 10.546058 7.752096 48 H 6.087279 6.954633 4.179379 11.327155 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392019 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900463 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969520 2.522641 1.504327 2.481264 17 C 7.214227 4.789526 4.817904 3.915590 4.672657 18 C 6.679912 4.387733 4.270434 3.670837 4.346815 19 C 10.391913 8.972301 8.928732 8.920191 9.263474 20 C 7.398472 5.368955 5.283192 4.933640 5.478400 21 C 8.385259 6.411814 6.528687 6.146397 6.769185 22 C 9.267079 7.492002 7.595349 7.344709 7.885268 23 C 9.273065 7.683518 7.629579 7.543541 7.934341 24 C 8.390441 6.839739 6.598437 6.599147 6.872940 25 C 7.412174 5.641165 5.343150 5.237148 5.562527 26 C 3.318745 2.518393 1.525001 2.537999 2.998038 27 C 3.750011 3.587764 2.534549 3.622800 3.664442 28 C 4.414687 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373488 4.400055 3.851707 4.424454 4.634584 31 C 3.677644 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220396 6.637047 7.642812 33 H 1.081057 2.859021 3.599916 4.874420 5.924524 34 H 4.410019 2.664942 1.923682 2.471600 3.067171 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131572 5.747482 5.877201 4.951752 5.671773 37 H 8.624473 6.564725 6.820905 6.312940 7.046936 38 H 10.102357 8.352793 8.556925 8.275478 8.863712 39 H 8.642978 7.296944 6.939623 7.074877 7.214825 40 H 6.866420 5.154970 4.627404 4.613627 4.791186 41 H 4.043548 3.828279 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057199 43 H 5.015776 5.080936 4.701112 5.099686 5.347007 44 H 2.718236 1.091119 2.189607 2.812000 4.224004 45 H 3.299836 1.091289 2.177408 2.732534 4.178642 46 H 6.089389 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241325 2.831438 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979282 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270346 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756493 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366525 28 C 6.127007 8.529816 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224133 7.968031 12.731901 9.097779 31 C 4.534173 6.862471 6.616150 11.492465 7.770222 32 H 6.775207 7.952544 7.069751 8.922552 7.168482 33 H 5.731834 7.624320 7.225374 11.305253 8.091918 34 H 2.424962 4.174892 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829054 2.741548 2.729862 4.583108 2.163347 38 H 6.866515 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883516 4.634031 2.675949 3.408586 40 H 3.784227 4.035149 2.687723 4.592601 2.152538 41 H 4.888303 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059172 9.630046 13.925766 10.617331 43 H 6.521597 8.786906 8.671810 13.628013 9.876390 44 H 3.380719 5.140500 5.009565 9.886041 6.131328 45 H 2.556095 3.926752 3.539931 8.133379 4.485730 46 H 2.767021 4.796516 4.187920 8.574013 5.084248 47 H 2.690501 4.482189 4.395345 9.435560 5.581936 48 H 3.436352 5.706915 5.403329 10.241741 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036874 9.077982 9.032043 7.923380 6.713085 27 C 8.699052 9.606446 9.360529 8.138302 7.054104 28 C 10.082312 10.989714 10.719052 9.474675 8.415062 29 C 10.847275 11.854354 11.709785 10.519742 9.378706 30 C 10.332489 11.439689 11.458108 10.362616 9.132395 31 C 8.979036 10.110205 10.190368 9.147513 7.885491 32 H 7.943630 8.395256 8.128031 7.365047 6.854868 33 H 9.105256 10.071994 10.136100 9.237112 8.178809 34 H 5.104354 5.999800 5.847220 4.730691 3.536771 35 H 6.804396 8.074371 8.403293 7.546323 6.171300 36 H 2.932216 4.252796 5.275674 5.288835 4.291819 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248796 9.041564 8.664542 7.390549 6.407670 42 H 11.924370 12.920359 12.746741 11.536004 10.416944 43 H 11.065025 12.224422 12.325617 11.275704 10.012773 44 H 7.095825 8.254560 8.567911 7.791593 6.555206 45 H 5.426070 6.526900 6.826063 6.107596 4.917583 46 H 6.441024 7.428546 7.307741 6.150735 4.920199 47 H 6.779440 7.936112 8.091527 7.126722 5.814434 48 H 7.832108 8.935126 8.935182 7.822344 6.540128 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629904 5.619070 6.440082 7.202254 7.211441 33 H 3.172074 3.703031 4.116864 4.106652 3.623225 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106498 36 H 7.302221 8.312809 9.601028 10.033283 9.220304 37 H 8.340946 9.144516 10.515107 11.166615 10.527348 38 H 10.056288 10.630405 12.016025 12.851385 12.390610 39 H 8.145700 8.175635 9.457356 10.594630 10.579481 40 H 5.894187 6.118573 7.456561 8.468918 8.314539 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995993 4.936599 4.994397 4.058945 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324186 3.653528 4.732290 5.436890 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474625 0.000000 33 H 3.117318 4.163052 0.000000 34 H 4.435089 5.036643 4.986967 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860576 8.756929 8.545841 5.217595 5.207685 37 H 9.150217 8.398927 9.278581 5.632685 6.818062 38 H 11.044915 9.150103 10.910404 7.023275 8.942725 39 H 9.441982 7.419276 9.515335 5.019754 8.084179 40 H 7.127336 6.491054 7.595122 2.753082 5.630432 41 H 3.369629 5.282308 4.264248 3.172370 4.523660 42 H 3.390745 7.983885 4.873754 6.933489 6.066398 43 H 2.136478 7.999746 4.121411 6.557029 4.578821 44 H 2.812314 5.156040 2.675543 3.644547 2.557509 45 H 4.109063 4.601944 3.786094 2.558159 3.022569 46 H 4.247107 7.425424 6.268183 2.647003 3.063004 47 H 4.426435 8.600798 6.839898 3.875615 2.512435 48 H 3.062672 7.887869 5.748526 3.742694 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312330 0.000000 38 H 4.712328 2.456640 0.000000 39 H 6.302778 4.960081 4.306718 0.000000 40 H 4.763974 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804990 10.087248 7.326263 5.427375 42 H 11.096040 12.249677 13.922764 11.569305 9.486824 43 H 9.734051 11.176900 13.144239 11.544605 9.236349 44 H 6.031464 7.107708 9.061896 8.306681 6.113725 45 H 4.832182 5.528416 7.345208 6.678908 4.606632 46 H 5.807444 6.876694 8.453532 6.377394 4.041548 47 H 5.372295 6.965101 8.864926 7.545360 5.158030 48 H 6.703050 8.112080 9.924215 8.087384 5.702741 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481227 5.994776 4.537596 0.000000 45 H 4.566662 7.201651 6.089238 1.771889 0.000000 46 H 3.494567 6.391083 6.054789 4.766834 4.410028 47 H 4.896181 6.870491 5.981921 4.905976 4.824389 48 H 3.557189 5.128727 4.539435 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845304749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000020 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2211 1155. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000053 0.000000622 0.000000255 2 9 0.000000244 0.000001079 0.000000609 3 9 -0.000000389 0.000000428 -0.000000059 4 8 -0.000000130 0.000000045 -0.000000273 5 7 0.000000720 -0.000000055 0.000000189 6 7 0.000000714 -0.000000594 0.000000402 7 7 0.000000743 -0.000000479 0.000000301 8 7 -0.000000198 0.000000008 -0.000000103 9 7 -0.000000438 -0.000001989 -0.000001109 10 6 0.000000845 -0.000000791 0.000000303 11 6 0.000000840 0.000000059 0.000000622 12 6 0.000000475 0.000000114 0.000000342 13 6 0.000000073 0.000000378 0.000000183 14 6 -0.000000180 0.000000569 0.000000148 15 6 -0.000000554 0.000000782 -0.000000023 16 6 -0.000000142 0.000000370 0.000000052 17 6 -0.000000015 0.000000228 -0.000000019 18 6 -0.000000122 -0.000000104 -0.000000053 19 6 -0.000000351 -0.000001684 -0.000000908 20 6 -0.000000197 -0.000000483 -0.000000344 21 6 -0.000000057 -0.000000663 -0.000000388 22 6 -0.000000100 -0.000001061 -0.000000546 23 6 -0.000000365 -0.000001254 -0.000000721 24 6 -0.000000492 -0.000001089 -0.000000780 25 6 -0.000000394 -0.000000740 -0.000000513 26 6 0.000000065 0.000000503 0.000000310 27 6 -0.000000150 0.000000363 0.000000044 28 6 -0.000000198 0.000000582 0.000000086 29 6 -0.000000042 0.000000932 0.000000357 30 6 0.000000127 0.000001081 0.000000500 31 6 0.000000126 0.000000922 0.000000399 32 1 0.000000964 -0.000001047 0.000000205 33 1 0.000000890 0.000000179 0.000000722 34 1 -0.000000133 -0.000000186 -0.000000073 35 1 -0.000000038 0.000000875 0.000000354 36 1 0.000000005 0.000000174 0.000000081 37 1 0.000000071 -0.000000497 -0.000000154 38 1 -0.000000027 -0.000001185 -0.000000505 39 1 -0.000000587 -0.000001281 -0.000000904 40 1 -0.000000488 -0.000000587 -0.000000572 41 1 -0.000000261 0.000000090 -0.000000122 42 1 -0.000000085 0.000001064 0.000000398 43 1 0.000000223 0.000001354 0.000000712 44 1 0.000000586 0.000000431 0.000000571 45 1 0.000000480 0.000000063 0.000000368 46 1 -0.000000704 0.000000527 -0.000000264 47 1 -0.000000707 0.000000970 -0.000000073 48 1 -0.000000596 0.000000974 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001989 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000041 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -4.55D-12 DEPred=-9.22D-12 R= 4.93D-01 Trust test= 4.93D-01 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.47530223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 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2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 -0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 -0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00000 0.00000 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 -0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D12 -3.11409 0.00000 0.00000 -0.00000 -0.00000 -3.11409 D13 0.03886 0.00000 0.00000 -0.00000 -0.00000 0.03886 D14 -1.55659 0.00000 0.00000 0.00002 0.00002 -1.55658 D15 2.58037 0.00000 0.00000 0.00002 0.00002 2.58039 D16 0.54177 0.00000 0.00000 0.00002 0.00002 0.54179 D17 1.55216 0.00000 0.00000 0.00002 0.00002 1.55218 D18 -0.59406 0.00000 0.00000 0.00002 0.00002 -0.59404 D19 -2.63266 0.00000 0.00000 0.00002 0.00002 -2.63264 D20 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 D25 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 -0.00000 0.00000 -0.00000 -0.00000 -3.12397 D28 0.01389 0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92766 -0.00000 0.00000 0.00001 0.00001 0.92767 D31 3.04235 0.00000 0.00000 0.00001 0.00001 3.04236 D32 -1.12672 0.00000 0.00000 0.00001 0.00001 -1.12670 D33 3.05632 -0.00000 0.00000 0.00001 0.00001 3.05632 D34 -1.11218 0.00000 0.00000 0.00001 0.00001 -1.11217 D35 1.00194 0.00000 0.00000 0.00001 0.00001 1.00195 D36 -1.13999 -0.00000 0.00000 0.00001 0.00001 -1.13998 D37 0.97470 0.00000 0.00000 0.00001 0.00001 0.97471 D38 3.08883 0.00000 0.00000 0.00001 0.00001 3.08884 D39 -1.05738 0.00000 0.00000 0.00000 0.00000 -1.05738 D40 1.07234 0.00000 0.00000 0.00000 0.00000 1.07234 D41 3.13638 0.00000 0.00000 0.00000 0.00000 3.13638 D42 3.11621 0.00000 0.00000 0.00000 0.00000 3.11621 D43 -1.03726 0.00000 0.00000 0.00000 0.00000 -1.03726 D44 1.02678 0.00000 0.00000 0.00000 0.00000 1.02678 D45 1.00880 -0.00000 0.00000 0.00000 0.00000 1.00881 D46 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D47 -1.08063 -0.00000 0.00000 0.00000 0.00000 -1.08062 D48 -0.01116 -0.00000 0.00000 -0.00000 -0.00000 -0.01117 D49 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D50 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 D51 -1.05718 -0.00000 0.00000 -0.00000 -0.00000 -1.05718 D52 -2.10988 -0.00000 0.00000 -0.00000 -0.00000 -2.10988 D53 1.04491 -0.00000 0.00000 -0.00000 -0.00000 1.04491 D54 1.00813 -0.00000 0.00000 -0.00000 -0.00000 1.00813 D55 3.10308 -0.00000 0.00000 -0.00000 -0.00000 3.10308 D56 -1.09004 -0.00000 0.00000 -0.00000 -0.00000 -1.09005 D57 -1.13159 -0.00000 0.00000 0.00000 0.00000 -1.13159 D58 0.96336 0.00000 0.00000 0.00000 0.00000 0.96336 D59 3.05342 0.00000 0.00000 0.00000 0.00000 3.05342 D60 3.08706 -0.00000 0.00000 -0.00000 -0.00000 3.08706 D61 -1.10117 0.00000 0.00000 0.00000 0.00000 -1.10117 D62 0.98889 0.00000 0.00000 0.00000 0.00000 0.98889 D63 2.36257 -0.00000 0.00000 -0.00001 -0.00001 2.36256 D64 -0.80744 -0.00000 0.00000 -0.00000 -0.00000 -0.80744 D65 -1.76949 -0.00000 0.00000 -0.00001 -0.00001 -1.76949 D66 1.34369 0.00000 0.00000 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0.00000 0.00000 3.13985 D85 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D94 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 -0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D101 -3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.435042D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979009 6.698544 2 9 0 -1.994852 10.816557 2.790161 3 9 0 2.389857 9.347516 -0.042766 4 8 0 1.083861 8.428605 4.478996 5 7 0 1.111219 11.213435 5.091373 6 7 0 2.123745 10.940271 5.942235 7 7 0 2.684209 12.647511 4.567202 8 7 0 -0.489079 7.380162 6.492151 9 7 0 3.766017 4.200578 11.973165 10 6 0 3.039604 11.825020 5.587923 11 6 0 1.462965 12.228914 4.281326 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368976 7.118753 3.455543 16 6 0 -1.474970 7.895319 5.809770 17 6 0 -2.183590 7.277625 8.053904 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981156 4.682666 11.262832 20 6 0 0.123824 6.434240 8.682001 21 6 0 -0.110430 6.363695 10.063709 22 6 0 0.820131 5.787978 10.913045 23 6 0 2.016448 5.274525 10.390344 24 6 0 2.266072 5.346415 9.012743 25 6 0 1.325721 5.921534 8.172208 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187494 9.285900 1.973626 28 6 0 1.301715 9.710969 0.658688 29 6 0 0.337330 10.494434 0.043745 30 6 0 -0.781226 10.861124 0.785600 31 6 0 -0.893295 10.436210 2.099749 32 1 0 3.996168 11.881745 6.090248 33 1 0 0.807136 12.628782 3.520616 34 1 0 0.900369 7.982360 5.329519 35 1 0 -2.211013 8.978548 4.143418 36 1 0 -2.733786 7.069901 8.960447 37 1 0 -1.020523 6.777261 10.485574 38 1 0 0.631004 5.740855 11.980034 39 1 0 3.191132 4.949426 8.608506 40 1 0 1.514302 5.970402 7.105662 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460211 10.807774 -0.986853 43 1 0 -1.568147 11.472149 0.357354 44 1 0 -0.941387 11.088182 4.835031 45 1 0 -0.252760 10.114977 6.145854 46 1 0 -0.488802 6.497080 3.635188 47 1 0 -2.263935 6.518200 3.637243 48 1 0 -1.370866 7.426654 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446426 3.885970 5.610343 2.851496 0.000000 6 N 5.936393 5.187844 6.199026 3.087215 1.350480 7 N 7.632557 5.329529 5.677008 4.513099 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383732 9 N 9.349359 12.699857 13.144101 9.012921 10.177779 10 C 7.217041 5.847240 6.185859 4.073117 2.083091 11 C 6.596612 4.021793 5.278196 3.824283 1.345771 12 C 4.088689 3.015638 5.833345 2.422624 1.446184 13 C 4.036796 2.886379 4.882564 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715609 3.808965 5.597711 2.963035 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345601 9.526643 4.978048 5.926462 18 C 2.543279 6.358553 8.776419 4.073327 5.346278 19 C 8.189045 11.583239 12.244468 7.978234 9.177936 20 C 3.982950 7.642465 9.473311 4.750201 6.058734 21 C 4.699424 8.734044 10.830302 6.072825 7.052412 22 C 6.073968 9.959517 11.626011 6.959845 7.963176 23 C 6.764815 10.225822 11.206180 6.764760 8.010567 24 C 6.297195 9.316569 9.900827 5.608242 7.150717 25 C 4.981852 7.997117 8.964124 4.470314 6.127133 26 C 5.267684 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949385 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716476 31 C 5.610747 1.354533 4.068748 3.687877 3.684014 32 H 8.004073 6.922248 6.827621 4.796023 3.125272 33 H 6.778779 3.415971 5.096019 4.317008 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256438 10.606464 6.041847 6.850012 37 H 4.423624 8.745549 11.361463 6.575283 7.302148 38 H 6.770361 10.821813 12.674749 7.980892 8.810980 39 H 7.122469 9.755552 9.738056 5.796389 7.478908 40 H 4.926279 7.377190 7.954339 3.623178 5.631095 41 H 6.561191 4.513805 2.589675 2.250740 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126434 43 H 7.373270 2.555470 4.509985 5.769250 5.445812 44 H 4.151671 2.316261 6.157922 3.361807 2.072339 45 H 3.496626 3.845488 6.772845 2.721916 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463758 4.389286 6.573072 3.945369 5.962498 48 H 4.611296 3.468071 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443613 0.000000 9 N 9.191987 11.285799 7.632634 0.000000 10 C 1.321785 1.358185 5.746825 9.971515 0.000000 11 C 2.203600 1.322266 5.675263 11.354410 2.087132 12 C 2.434560 3.603242 3.376420 10.049538 3.473545 13 C 3.298534 4.421953 2.970837 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172308 10.365027 6.792023 16 C 4.715934 6.436308 1.304995 8.894183 5.989419 17 C 6.035500 8.042899 2.306719 7.760582 7.351300 18 C 5.249692 7.376251 1.378657 6.862565 6.556950 19 C 8.258421 10.409533 6.486787 1.163181 9.122567 20 C 5.640063 7.879839 2.462896 5.393198 6.865537 21 C 6.551574 8.803859 3.732640 4.832384 7.731846 22 C 7.276983 9.528782 4.877846 3.510262 8.350381 23 C 7.204017 9.418907 5.089920 2.592233 8.186519 24 C 6.382750 8.558251 4.252102 3.510965 7.368858 25 C 5.549535 7.751149 2.871181 4.833634 6.668363 26 C 4.025739 4.383102 4.427475 11.346582 4.661252 27 C 4.400383 4.501913 5.182644 11.510867 4.789632 28 C 5.486601 5.080457 6.532143 12.823985 5.637980 29 C 6.179177 5.532201 7.208577 13.916881 6.309568 30 C 5.919122 5.431476 6.690827 13.791370 6.212096 31 C 4.911345 4.876137 5.366191 12.572853 5.437264 32 H 2.101011 2.151116 6.367355 9.677913 1.081925 33 H 3.232455 2.149208 6.169133 12.297771 3.147015 34 H 3.259035 5.052410 1.909167 8.164058 4.405580 35 H 5.086672 6.132217 3.322114 10.948005 6.144752 36 H 6.905431 8.931126 3.350740 7.717313 8.204701 37 H 6.918020 9.122061 4.073494 5.635883 8.121052 38 H 8.106615 10.337679 5.835989 3.492965 9.147540 39 H 6.643684 8.709168 4.891972 3.494596 7.511370 40 H 5.140485 7.238525 2.525342 5.647573 6.237518 41 H 4.191265 4.574254 4.924600 10.701387 4.596523 42 H 7.127213 6.259259 8.281616 14.917957 7.135526 43 H 6.715941 6.098101 7.452817 14.705649 6.979595 44 H 3.262333 3.955779 4.086568 10.979603 4.118018 45 H 2.523954 4.187081 2.766764 9.224329 3.751692 46 H 5.647107 6.983155 2.990329 9.638426 6.682048 47 H 6.642247 7.932049 3.470388 10.546056 7.752098 48 H 6.087270 6.954634 4.179377 11.327152 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392027 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969518 2.522640 1.504326 2.481264 17 C 7.214220 4.789517 4.817901 3.915590 4.672661 18 C 6.679914 4.387726 4.270431 3.670836 4.346816 19 C 10.391929 8.972296 8.928729 8.920190 9.263472 20 C 7.398478 5.368948 5.283189 4.933639 5.478400 21 C 8.385244 6.411793 6.528675 6.146394 6.769188 22 C 9.267070 7.491983 7.595339 7.344705 7.885270 23 C 9.273078 7.683511 7.629576 7.543539 7.934339 24 C 8.390475 6.839746 6.598443 6.599148 6.872935 25 C 7.412208 5.641174 5.343157 5.237149 5.562521 26 C 3.318750 2.518393 1.525001 2.538000 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729557 3.809677 4.770186 4.655597 29 C 4.715141 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400056 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220392 6.637049 7.642809 33 H 1.081057 2.859019 3.599929 4.874422 5.924535 34 H 4.410039 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131562 5.747473 5.877198 4.951753 5.671777 37 H 8.624438 6.564692 6.820886 6.312934 7.046940 38 H 10.102335 8.352767 8.556911 8.275474 8.863716 39 H 8.643031 7.296961 6.939634 7.074879 7.214817 40 H 6.866475 5.154994 4.627421 4.613631 4.791176 41 H 4.043569 3.828277 2.726058 3.862697 3.817681 42 H 5.547869 6.138120 5.438361 6.176545 6.057201 43 H 5.015764 5.080938 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299834 1.091289 2.177408 2.732539 4.178645 46 H 6.089401 4.226982 2.788241 2.170327 1.092454 47 H 6.849589 4.710798 3.515027 2.171380 1.092991 48 H 5.882596 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545389 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486885 3.718497 1.402609 26 C 3.865302 6.247971 5.756491 10.291532 6.763581 27 C 4.872210 7.236515 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731898 9.097777 31 C 4.534173 6.862469 6.616148 11.492463 7.770220 32 H 6.775220 7.952564 7.069773 8.922589 7.168510 33 H 5.731832 7.624304 7.225369 11.305265 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773438 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741552 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408586 40 H 3.784229 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131444 6.270167 9.754733 6.898843 42 H 7.643389 10.059171 9.630045 13.925763 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380709 5.140482 5.009550 9.886030 6.131315 45 H 2.556097 3.926745 3.539923 8.133368 4.485720 46 H 2.767021 4.796520 4.187921 8.574010 5.084247 47 H 2.690501 4.482196 4.395347 9.435559 5.581937 48 H 3.436352 5.706917 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036864 9.077973 9.032041 7.923385 6.713091 27 C 8.699042 9.606436 9.360526 8.138307 7.054111 28 C 10.082302 10.989705 10.719049 9.474680 8.415068 29 C 10.847265 11.854345 11.709782 10.519747 9.378711 30 C 10.332479 11.439680 11.458105 10.362621 9.132400 31 C 8.979025 10.110195 10.190366 9.147518 7.885497 32 H 7.943639 8.395270 8.128067 7.365103 6.854922 33 H 9.105234 10.071979 10.136108 9.237143 8.178838 34 H 5.104346 5.999792 5.847218 4.730697 3.536779 35 H 6.804392 8.074368 8.403291 7.546324 6.171302 36 H 2.932220 4.252798 5.275672 5.288830 4.291814 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248786 9.041555 8.664539 7.390555 6.407677 42 H 11.924361 12.920350 12.746738 11.536009 10.416949 43 H 11.065015 12.224413 12.325614 11.275709 10.012778 44 H 7.095797 8.254535 8.567899 7.791595 6.555209 45 H 5.426045 6.526877 6.826052 6.107598 4.917588 46 H 6.441027 7.428548 7.307739 6.150728 4.920192 47 H 6.779448 7.936119 8.091526 7.126714 5.814425 48 H 7.832110 8.935127 8.935180 7.822339 6.540123 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629885 5.619042 6.440045 7.202216 7.211411 33 H 3.172094 3.703067 4.116901 4.106676 3.623233 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059574 4.106498 36 H 7.302219 8.312807 9.601027 10.033282 9.220303 37 H 8.340929 9.144499 10.515090 11.166599 10.527331 38 H 10.056274 10.630391 12.016011 12.851371 12.390596 39 H 8.145712 8.175647 9.457367 10.594641 10.579492 40 H 5.894203 6.118589 7.456575 8.468931 8.314553 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936605 4.994404 4.058953 45 H 3.462984 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653530 4.732292 5.436892 5.220205 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666445 3.192166 3.926551 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117322 4.163051 0.000000 34 H 4.435089 5.036654 4.986989 0.000000 35 H 2.835091 7.123749 4.777166 3.475619 0.000000 36 H 7.860573 8.756950 8.545820 5.217596 5.207686 37 H 9.150199 8.398919 9.278538 5.632672 6.818055 38 H 11.044902 9.150105 10.910375 7.023265 8.942721 39 H 9.441993 7.419349 9.515385 5.019765 8.084182 40 H 7.127350 6.491125 7.595173 2.753102 5.630436 41 H 3.369629 5.282283 4.264289 3.172367 4.523660 42 H 3.390745 7.983843 4.873777 6.933488 6.066398 43 H 2.136478 7.999715 4.121407 6.557029 4.578821 44 H 2.812321 5.156042 2.675531 3.644546 2.557505 45 H 4.109068 4.601950 3.786088 2.558157 3.022578 46 H 4.247108 7.425422 6.268201 2.647000 3.063004 47 H 4.426437 8.600799 6.839904 3.875614 2.512435 48 H 3.062674 7.887859 5.748539 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312342 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763966 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804973 10.087234 7.326275 5.427391 42 H 11.096039 12.249661 13.922750 11.569316 9.486837 43 H 9.734049 11.176883 13.144226 11.544616 9.236362 44 H 6.031445 7.107667 9.061864 8.306693 6.113742 45 H 4.832175 5.528380 7.345178 6.678919 4.606652 46 H 5.807448 6.876701 8.453537 6.377384 4.041535 47 H 5.372303 6.965115 8.864936 7.545347 5.158012 48 H 6.703054 8.112083 9.924217 8.087378 5.702733 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994784 4.537604 0.000000 45 H 4.566656 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391085 6.054791 4.766830 4.410027 47 H 4.896182 6.870493 5.981923 4.905972 4.824393 48 H 3.557189 5.128729 4.539437 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845289168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000018 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1491. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2462 2215. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000054 0.000000634 0.000000244 2 9 0.000000375 0.000001025 0.000000659 3 9 -0.000000334 0.000000411 -0.000000082 4 8 -0.000000115 -0.000000091 0.000000080 5 7 0.000000555 -0.000000186 0.000000539 6 7 0.000000640 -0.000000513 0.000000092 7 7 0.000001140 -0.000000428 0.000000619 8 7 -0.000000144 0.000000043 -0.000000106 9 7 -0.000000407 -0.000002004 -0.000001075 10 6 0.000000869 -0.000000611 0.000000248 11 6 0.000000842 -0.000000213 0.000000420 12 6 0.000000424 0.000000213 0.000000400 13 6 0.000000004 0.000000260 0.000000134 14 6 -0.000000127 0.000000656 0.000000140 15 6 -0.000000583 0.000000777 -0.000000103 16 6 -0.000000166 0.000000450 0.000000092 17 6 -0.000000068 0.000000170 0.000000100 18 6 -0.000000171 -0.000000086 -0.000000170 19 6 -0.000000431 -0.000001640 -0.000000981 20 6 -0.000000202 -0.000000509 -0.000000344 21 6 -0.000000085 -0.000000687 -0.000000266 22 6 -0.000000163 -0.000001054 -0.000000495 23 6 -0.000000259 -0.000001304 -0.000000737 24 6 -0.000000397 -0.000001119 -0.000000703 25 6 -0.000000381 -0.000000695 -0.000000577 26 6 -0.000000054 0.000000565 0.000000135 27 6 -0.000000170 0.000000392 0.000000032 28 6 -0.000000198 0.000000578 0.000000111 29 6 -0.000000071 0.000000920 0.000000324 30 6 0.000000101 0.000001090 0.000000533 31 6 0.000000135 0.000000872 0.000000500 32 1 0.000000883 -0.000001043 0.000000191 33 1 0.000000810 0.000000239 0.000000605 34 1 -0.000000172 -0.000000060 -0.000000223 35 1 -0.000000002 0.000000878 0.000000331 36 1 -0.000000023 0.000000193 0.000000054 37 1 0.000000081 -0.000000534 -0.000000163 38 1 -0.000000041 -0.000001198 -0.000000513 39 1 -0.000000588 -0.000001259 -0.000000917 40 1 -0.000000472 -0.000000583 -0.000000550 41 1 -0.000000295 0.000000122 -0.000000160 42 1 -0.000000088 0.000001084 0.000000362 43 1 0.000000225 0.000001366 0.000000694 44 1 0.000000593 0.000000436 0.000000575 45 1 0.000000475 0.000000000 0.000000305 46 1 -0.000000706 0.000000519 -0.000000260 47 1 -0.000000694 0.000000981 -0.000000076 48 1 -0.000000597 0.000000944 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002004 RMS 0.000000585 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 0.000000037 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 1.55D-11 DEPred=-8.44D-12 R=-1.83D+00 Trust test=-1.83D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.89951993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 -0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 -0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00000 -0.00000 3.11677 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 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D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.789390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979010 6.698545 2 9 0 -1.994854 10.816559 2.790160 3 9 0 2.389848 9.347510 -0.042773 4 8 0 1.083860 8.428609 4.478996 5 7 0 1.111222 11.213432 5.091374 6 7 0 2.123736 10.940273 5.942254 7 7 0 2.684231 12.647490 4.567207 8 7 0 -0.489078 7.380168 6.492153 9 7 0 3.766021 4.200584 11.973166 10 6 0 3.039605 11.825011 5.587943 11 6 0 1.462988 12.228897 4.281317 12 6 0 -0.109882 10.438926 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368980 7.118756 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183590 7.277624 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981160 4.682671 11.262832 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110438 6.363677 10.063707 22 6 0 0.820124 5.787961 10.913042 23 6 0 2.016451 5.274528 10.390344 24 6 0 2.266084 5.346439 9.012746 25 6 0 1.325732 5.921557 8.172211 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187489 9.285899 1.973621 28 6 0 1.301708 9.710966 0.658682 29 6 0 0.337322 10.494430 0.043741 30 6 0 -0.781232 10.861123 0.785597 31 6 0 -0.893298 10.436210 2.099747 32 1 0 3.996162 11.881736 6.090282 33 1 0 0.807172 12.628760 3.520593 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978553 4.143420 36 1 0 -2.733787 7.069899 8.960446 37 1 0 -1.020539 6.777225 10.485571 38 1 0 0.630989 5.740822 11.980029 39 1 0 3.191152 4.949466 8.608510 40 1 0 1.514320 5.970439 7.105667 41 1 0 1.960582 8.673583 2.420551 42 1 0 0.460201 10.807769 -0.986858 43 1 0 -1.568154 11.472148 0.357352 44 1 0 -0.941384 11.088191 4.835021 45 1 0 -0.252767 10.114985 6.145849 46 1 0 -0.488806 6.497083 3.635189 47 1 0 -2.263939 6.518204 3.637247 48 1 0 -1.370872 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926375 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446427 3.885975 5.610349 2.851490 0.000000 6 N 5.936383 5.187849 6.199053 3.087219 1.350480 7 N 7.632559 5.329544 5.677010 4.513084 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144105 9.012922 10.177772 10 C 7.217035 5.847251 6.185884 4.073113 2.083091 11 C 6.596620 4.021805 5.278183 3.824265 1.345771 12 C 4.088693 3.015635 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715606 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267825 17 C 1.714705 6.345603 9.526643 4.978048 5.926463 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978234 9.177930 20 C 3.982950 7.642466 9.473314 4.750202 6.058730 21 C 4.699424 8.734052 10.830310 6.072832 7.052423 22 C 6.073968 9.959523 11.626019 6.959851 7.963184 23 C 6.764815 10.225824 11.206183 6.764761 8.010562 24 C 6.297196 9.316565 9.900824 5.608237 7.150698 25 C 4.981853 7.997112 8.964120 4.470307 6.127113 26 C 5.267685 2.375001 3.626988 2.359588 3.018943 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035678 4.684277 29 C 7.843591 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610748 1.354533 4.068748 3.687878 3.684021 32 H 8.004061 6.922260 6.827658 4.796022 3.125272 33 H 6.778795 3.415985 5.095983 4.316985 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850014 37 H 4.423624 8.745562 11.361476 6.575295 7.302171 38 H 6.770360 10.821822 12.674761 7.980902 8.810996 39 H 7.122470 9.755543 9.738048 5.796378 7.478879 40 H 4.926281 7.377179 7.954329 3.623161 5.631060 41 H 6.561192 4.513804 2.589675 2.250744 3.782266 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151684 2.316255 6.157917 3.361806 2.072340 45 H 3.496626 3.845480 6.772848 2.721918 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463753 4.389284 6.573070 3.945371 5.962497 48 H 4.611293 3.468070 4.882076 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450116 6.443601 0.000000 9 N 9.191975 11.285775 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971491 0.000000 11 C 2.203600 1.322266 5.675256 11.354396 2.087132 12 C 2.434560 3.603242 3.376422 10.049543 3.473545 13 C 3.298539 4.421950 2.970838 10.012509 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944870 3.172310 10.365029 6.792024 16 C 4.715925 6.436303 1.304995 8.894184 5.989410 17 C 6.035488 8.042897 2.306719 7.760583 7.351290 18 C 5.249680 7.376243 1.378657 6.862566 6.556936 19 C 8.258408 10.409510 6.486788 1.163181 9.122544 20 C 5.640051 7.879826 2.462897 5.393198 6.865520 21 C 6.551575 8.803863 3.732643 4.832384 7.731844 22 C 7.276981 9.528781 4.877848 3.510261 8.350375 23 C 7.204004 9.418887 5.089921 2.592233 8.186497 24 C 6.382724 8.558214 4.252101 3.510965 7.368820 25 C 5.549507 7.751113 2.871180 4.833634 6.668326 26 C 4.025754 4.383106 4.427476 11.346584 4.661265 27 C 4.400404 4.501913 5.182645 11.510870 4.789650 28 C 5.486625 5.080464 6.532144 12.823988 5.638004 29 C 6.179200 5.532214 7.208577 13.916884 6.309593 30 C 5.919139 5.431493 6.690828 13.791373 6.212118 31 C 4.911358 4.876149 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367338 9.677881 1.081925 33 H 3.232455 2.149209 6.169128 12.297760 3.147015 34 H 3.259032 5.052393 1.909166 8.164060 4.405570 35 H 5.086670 6.132220 3.322114 10.948007 6.144752 36 H 6.905419 8.931125 3.350740 7.717315 8.204690 37 H 6.918032 9.122082 4.073497 5.635882 8.121064 38 H 8.106621 10.337689 5.835991 3.492965 9.147544 39 H 6.643648 8.709115 4.891970 3.494597 7.511319 40 H 5.140444 7.238472 2.525339 5.647573 6.237467 41 H 4.191288 4.574247 4.924601 10.701391 4.596538 42 H 7.127237 6.259275 8.281617 14.917961 7.135553 43 H 6.715957 6.098122 7.452817 14.705652 6.979617 44 H 3.262331 3.955783 4.086576 10.979612 4.118018 45 H 2.523949 4.187082 2.766766 9.224338 3.751689 46 H 5.647111 6.983147 2.990331 9.638429 6.682048 47 H 6.642247 7.932047 3.470389 10.546057 7.752097 48 H 6.087278 6.954634 4.179379 11.327154 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798781 2.543996 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214225 4.789524 4.817904 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391916 8.972301 8.928732 8.920191 9.263474 20 C 7.398473 5.368954 5.283192 4.933639 5.478400 21 C 8.385255 6.411810 6.528685 6.146397 6.769186 22 C 9.267077 7.491998 7.595347 7.344708 7.885268 23 C 9.273067 7.683517 7.629579 7.543540 7.934341 24 C 8.390448 6.839741 6.598439 6.599147 6.872938 25 C 7.412181 5.641168 5.343152 5.237148 5.562526 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750014 3.587764 2.534549 3.622800 3.664443 28 C 4.414689 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637047 7.642811 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410022 2.664942 1.923682 2.471600 3.067171 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131570 5.747480 5.877201 4.951753 5.671774 37 H 8.624465 6.564719 6.820901 6.312939 7.046937 38 H 10.102352 8.352787 8.556922 8.275477 8.863713 39 H 8.642989 7.296949 6.939626 7.074877 7.214823 40 H 6.866431 5.154976 4.627408 4.613628 4.791184 41 H 4.043551 3.828279 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015775 5.080936 4.701112 5.099686 5.347008 44 H 2.718235 1.091119 2.189606 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732535 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241325 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366525 28 C 6.127007 8.529816 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534173 6.862470 6.616150 11.492465 7.770222 32 H 6.775208 7.952546 7.069754 8.922558 7.168486 33 H 5.731834 7.624317 7.225373 11.305255 8.091918 34 H 2.424962 4.174892 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675948 3.408586 40 H 3.784227 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059172 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380718 5.140496 5.009562 9.886040 6.131326 45 H 2.556095 3.926750 3.539929 8.133378 4.485728 46 H 2.767021 4.796517 4.187920 8.574012 5.084247 47 H 2.690501 4.482191 4.395345 9.435560 5.581936 48 H 3.436352 5.706915 5.403329 10.241740 6.526341 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077981 9.032043 7.923381 6.713087 27 C 8.699050 9.606444 9.360529 8.138304 7.054106 28 C 10.082310 10.989713 10.719052 9.474677 8.415064 29 C 10.847273 11.854353 11.709785 10.519744 9.378707 30 C 10.332487 11.439687 11.458108 10.362618 9.132396 31 C 8.979034 10.110203 10.190368 9.147514 7.885493 32 H 7.943630 8.395257 8.128037 7.365058 6.854879 33 H 9.105251 10.071991 10.136101 9.237119 8.178815 34 H 5.104352 5.999798 5.847220 4.730693 3.536773 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248795 9.041563 8.664542 7.390552 6.407672 42 H 11.924369 12.920358 12.746741 11.536006 10.416945 43 H 11.065023 12.224420 12.325616 11.275706 10.012774 44 H 7.095820 8.254556 8.567910 7.791595 6.555208 45 H 5.426065 6.526896 6.826062 6.107597 4.917585 46 H 6.441024 7.428546 7.307741 6.150733 4.920197 47 H 6.779442 7.936113 8.091526 7.126720 5.814432 48 H 7.832109 8.935126 8.935182 7.822342 6.540127 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619067 6.440078 7.202249 7.211437 33 H 3.172077 3.703037 4.116870 4.106656 3.623227 34 H 3.195930 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302221 8.312809 9.601028 10.033283 9.220304 37 H 8.340943 9.144513 10.515104 11.166612 10.527344 38 H 10.056286 10.630403 12.016023 12.851382 12.390607 39 H 8.145703 8.175638 9.457359 10.594633 10.579484 40 H 5.894191 6.118577 7.456565 8.468921 8.314543 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324186 3.653528 4.732291 5.436891 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474622 0.000000 33 H 3.117319 4.163051 0.000000 34 H 4.435089 5.036645 4.986970 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860575 8.756931 8.545837 5.217595 5.207686 37 H 9.150213 8.398922 9.278572 5.632682 6.818061 38 H 11.044912 9.150101 10.910398 7.023273 8.942725 39 H 9.441985 7.419291 9.515346 5.019756 8.084180 40 H 7.127339 6.491069 7.595133 2.753087 5.630433 41 H 3.369629 5.282305 4.264254 3.172370 4.523660 42 H 3.390745 7.983880 4.873758 6.933489 6.066398 43 H 2.136478 7.999741 4.121411 6.557029 4.578821 44 H 2.812315 5.156040 2.675541 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022570 46 H 4.247107 7.425423 6.268186 2.647003 3.063004 47 H 4.426435 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887868 5.748528 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804987 10.087245 7.326266 5.427379 42 H 11.096040 12.249674 13.922761 11.569308 9.486827 43 H 9.734050 11.176896 13.144236 11.544608 9.236352 44 H 6.031460 7.107700 9.061890 8.306685 6.113730 45 H 4.832180 5.528409 7.345202 6.678912 4.606637 46 H 5.807445 6.876696 8.453533 6.377392 4.041545 47 H 5.372297 6.965104 8.864928 7.545357 5.158026 48 H 6.703051 8.112080 9.924216 8.087383 5.702739 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481227 5.994777 4.537597 0.000000 45 H 4.566662 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766833 4.410028 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557189 5.128727 4.539435 4.414294 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845097971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000015 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3107. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2422 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3107. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3135 1506. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000036 0.000000618 0.000000264 2 9 0.000000257 0.000001074 0.000000604 3 9 -0.000000379 0.000000425 -0.000000064 4 8 -0.000000121 0.000000033 -0.000000253 5 7 0.000000675 -0.000000144 0.000000277 6 7 0.000000697 -0.000000569 0.000000338 7 7 0.000000874 -0.000000506 0.000000429 8 7 -0.000000175 0.000000028 -0.000000158 9 7 -0.000000407 -0.000002006 -0.000001082 10 6 0.000000866 -0.000000715 0.000000237 11 6 0.000000808 0.000000040 0.000000588 12 6 0.000000472 0.000000156 0.000000342 13 6 0.000000058 0.000000369 0.000000183 14 6 -0.000000188 0.000000570 0.000000148 15 6 -0.000000557 0.000000780 -0.000000027 16 6 -0.000000138 0.000000371 0.000000066 17 6 -0.000000068 0.000000238 -0.000000002 18 6 -0.000000152 -0.000000091 -0.000000080 19 6 -0.000000545 -0.000001568 -0.000001081 20 6 -0.000000185 -0.000000492 -0.000000336 21 6 -0.000000063 -0.000000673 -0.000000311 22 6 0.000000014 -0.000001114 -0.000000580 23 6 -0.000000280 -0.000001303 -0.000000659 24 6 -0.000000491 -0.000001107 -0.000000632 25 6 -0.000000337 -0.000000760 -0.000000537 26 6 0.000000065 0.000000507 0.000000284 27 6 -0.000000160 0.000000367 0.000000051 28 6 -0.000000201 0.000000582 0.000000098 29 6 -0.000000048 0.000000931 0.000000357 30 6 0.000000125 0.000001080 0.000000507 31 6 0.000000123 0.000000920 0.000000416 32 1 0.000000934 -0.000001056 0.000000193 33 1 0.000000854 0.000000202 0.000000685 34 1 -0.000000132 -0.000000178 -0.000000089 35 1 -0.000000036 0.000000872 0.000000355 36 1 0.000000006 0.000000176 0.000000078 37 1 0.000000067 -0.000000489 -0.000000159 38 1 -0.000000039 -0.000001171 -0.000000526 39 1 -0.000000612 -0.000001272 -0.000000916 40 1 -0.000000496 -0.000000587 -0.000000582 41 1 -0.000000261 0.000000090 -0.000000124 42 1 -0.000000084 0.000001066 0.000000393 43 1 0.000000223 0.000001356 0.000000710 44 1 0.000000593 0.000000424 0.000000576 45 1 0.000000482 0.000000057 0.000000364 46 1 -0.000000704 0.000000525 -0.000000264 47 1 -0.000000703 0.000000973 -0.000000074 48 1 -0.000000596 0.000000972 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002006 RMS 0.000000585 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 0.000000041 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= 2.41D-11 DEPred=-5.79D-12 R=-4.16D+00 Trust test=-4.16D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.77073605D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.003828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979009 6.698543 2 9 0 -1.994852 10.816556 2.790161 3 9 0 2.389859 9.347519 -0.042765 4 8 0 1.083862 8.428603 4.478995 5 7 0 1.111217 11.213434 5.091374 6 7 0 2.123747 10.940269 5.942232 7 7 0 2.684203 12.647516 4.567205 8 7 0 -0.489079 7.380160 6.492150 9 7 0 3.766016 4.200578 11.973166 10 6 0 3.039603 11.825021 5.587921 11 6 0 1.462959 12.228918 4.281330 12 6 0 -0.109881 10.438919 5.113596 13 6 0 -0.053385 9.196318 4.181822 14 6 0 -1.352371 8.343989 4.379153 15 6 0 -1.368974 7.118751 3.455542 16 6 0 -1.474969 7.895317 5.809769 17 6 0 -2.183589 7.277626 8.053904 18 6 0 -0.863878 7.030630 7.772013 19 6 0 2.981155 4.682667 11.262832 20 6 0 0.123824 6.434240 8.682000 21 6 0 -0.110426 6.363705 10.063710 22 6 0 0.820135 5.787988 10.913046 23 6 0 2.016448 5.274525 10.390344 24 6 0 2.266067 5.346406 9.012742 25 6 0 1.325716 5.921525 8.172206 26 6 0 0.070947 9.646302 2.730035 27 6 0 1.187496 9.285902 1.973627 28 6 0 1.301717 9.710972 0.658689 29 6 0 0.337332 10.494436 0.043746 30 6 0 -0.781225 10.861125 0.785601 31 6 0 -0.893294 10.436209 2.099750 32 1 0 3.996168 11.881745 6.090243 33 1 0 0.807127 12.628788 3.520625 34 1 0 0.900369 7.982358 5.329518 35 1 0 -2.211013 8.978546 4.143417 36 1 0 -2.733786 7.069902 8.960447 37 1 0 -1.020515 6.777278 10.485575 38 1 0 0.631011 5.740872 11.980035 39 1 0 3.191124 4.949409 8.608504 40 1 0 1.514294 5.970385 7.105660 41 1 0 1.960588 8.673586 2.420557 42 1 0 0.460213 10.807777 -0.986851 43 1 0 -1.568147 11.472150 0.357355 44 1 0 -0.941389 11.088179 4.835033 45 1 0 -0.252759 10.114974 6.145855 46 1 0 -0.488800 6.497079 3.635188 47 1 0 -2.263933 6.518198 3.637241 48 1 0 -1.370863 7.426653 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926372 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446423 3.885969 5.610342 2.851498 0.000000 6 N 5.936393 5.187843 6.199020 3.087213 1.350480 7 N 7.632554 5.329527 5.677009 4.513103 2.192174 8 N 2.556075 5.270758 7.407016 2.761552 4.383733 9 N 9.349359 12.699855 13.144101 9.012920 10.177778 10 C 7.217041 5.847238 6.185855 4.073118 2.083091 11 C 6.596609 4.021791 5.278200 3.824288 1.345771 12 C 4.088686 3.015638 5.833344 2.422624 1.446184 13 C 4.036795 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715611 3.808965 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162258 2.933082 4.267828 17 C 1.714705 6.345600 9.526643 4.978047 5.926459 18 C 2.543279 6.358552 8.776419 4.073326 5.346277 19 C 8.189045 11.583238 12.244468 7.978233 9.177935 20 C 3.982950 7.642464 9.473312 4.750201 6.058733 21 C 4.699424 8.734040 10.830300 6.072822 7.052405 22 C 6.073968 9.959513 11.626009 6.959842 7.963169 23 C 6.764814 10.225821 11.206181 6.764760 8.010567 24 C 6.297195 9.316571 9.900830 5.608245 7.150723 25 C 4.981851 7.997119 8.964128 4.470318 6.127140 26 C 5.267683 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684269 29 C 7.843590 3.617407 2.352822 4.949384 5.156975 30 C 6.931105 2.343744 3.610120 4.799674 4.716475 31 C 5.610746 1.354533 4.068748 3.687877 3.684013 32 H 8.004073 6.922246 6.827614 4.796023 3.125272 33 H 6.778774 3.415970 5.096029 4.317014 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246694 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256436 10.606465 6.041847 6.850010 37 H 4.423625 8.745542 11.361458 6.575278 7.302135 38 H 6.770361 10.821807 12.674745 7.980888 8.810970 39 H 7.122468 9.755556 9.738062 5.796394 7.478919 40 H 4.926278 7.377195 7.954346 3.623186 5.631109 41 H 6.561191 4.513805 2.589675 2.250740 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126433 43 H 7.373269 2.555470 4.509985 5.769250 5.445811 44 H 4.151667 2.316261 6.157923 3.361807 2.072339 45 H 3.496624 3.845489 6.772845 2.721915 2.044254 46 H 4.208794 4.651897 5.471656 2.629841 5.188886 47 H 3.463761 4.389286 6.573072 3.945369 5.962498 48 H 4.611297 3.468072 4.882078 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450128 6.443615 0.000000 9 N 9.191988 11.285802 7.632634 0.000000 10 C 1.321785 1.358185 5.746827 9.971517 0.000000 11 C 2.203600 1.322266 5.675265 11.354411 2.087132 12 C 2.434560 3.603242 3.376419 10.049536 3.473545 13 C 3.298532 4.421955 2.970837 10.012506 4.295785 14 C 4.611647 5.903359 2.477700 10.051605 5.733074 15 C 5.743407 6.944875 3.172308 10.365026 6.792022 16 C 4.715934 6.436309 1.304995 8.894183 5.989420 17 C 6.035500 8.042897 2.306719 7.760582 7.351300 18 C 5.249693 7.376251 1.378657 6.862565 6.556951 19 C 8.258421 10.409535 6.486787 1.163181 9.122569 20 C 5.640064 7.879840 2.462896 5.393197 6.865539 21 C 6.551568 8.803851 3.732640 4.832384 7.731840 22 C 7.276977 9.528776 4.877845 3.510261 8.350375 23 C 7.204018 9.418909 5.089920 2.592233 8.186521 24 C 6.382758 8.558262 4.252102 3.510964 7.368868 25 C 5.549543 7.751160 2.871182 4.833633 6.668374 26 C 4.025736 4.383103 4.427475 11.346581 4.661250 27 C 4.400378 4.501914 5.182645 11.510867 4.789629 28 C 5.486596 5.080458 6.532144 12.823985 5.637976 29 C 6.179173 5.532200 7.208577 13.916881 6.309564 30 C 5.919119 5.431474 6.690827 13.791370 6.212092 31 C 4.911342 4.876136 5.366191 12.572852 5.437261 32 H 2.101011 2.151116 6.367357 9.677916 1.081925 33 H 3.232455 2.149209 6.169134 12.297772 3.147015 34 H 3.259035 5.052414 1.909168 8.164058 4.405582 35 H 5.086672 6.132216 3.322114 10.948005 6.144752 36 H 6.905431 8.931123 3.350740 7.717312 8.204700 37 H 6.918009 9.122047 4.073492 5.635883 8.121040 38 H 8.106606 10.337668 5.835988 3.492965 9.147530 39 H 6.643697 8.709185 4.891973 3.494596 7.511386 40 H 5.140500 7.238544 2.525344 5.647573 6.237537 41 H 4.191260 4.574257 4.924600 10.701387 4.596521 42 H 7.127208 6.259258 8.281616 14.917957 7.135521 43 H 6.715938 6.098098 7.452817 14.705648 6.979591 44 H 3.262334 3.955778 4.086566 10.979601 4.118018 45 H 2.523956 4.187081 2.766763 9.224326 3.751693 46 H 5.647105 6.983157 2.990329 9.638426 6.682048 47 H 6.642246 7.932051 3.470388 10.546056 7.752098 48 H 6.087268 6.954635 4.179377 11.327151 6.993952 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392030 1.554173 0.000000 14 C 4.798784 2.543997 1.566132 0.000000 15 C 5.900472 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969517 2.522640 1.504326 2.481265 17 C 7.214216 4.789514 4.817900 3.915590 4.672662 18 C 6.679913 4.387724 4.270430 3.670836 4.346816 19 C 10.391929 8.972294 8.928728 8.920189 9.263472 20 C 7.398478 5.368946 5.283189 4.933638 5.478400 21 C 8.385236 6.411786 6.528672 6.146393 6.769189 22 C 9.267063 7.491976 7.595336 7.344704 7.885271 23 C 9.273079 7.683509 7.629575 7.543539 7.934339 24 C 8.390484 6.839749 6.598445 6.599148 6.872933 25 C 7.412217 5.641178 5.343160 5.237150 5.562520 26 C 3.318753 2.518393 1.525001 2.538000 2.998040 27 C 3.750029 3.587763 2.534549 3.622800 3.664444 28 C 4.414700 4.729557 3.809677 4.770187 4.655597 29 C 4.715143 5.089838 4.354474 5.125941 5.093828 30 C 4.373481 4.400057 3.851707 4.424454 4.634587 31 C 3.677638 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220390 6.637049 7.642808 33 H 1.081057 2.859019 3.599933 4.874424 5.924539 34 H 4.410043 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131558 5.747470 5.877197 4.951753 5.671779 37 H 8.624423 6.564681 6.820880 6.312932 7.046942 38 H 10.102323 8.352757 8.556906 8.275472 8.863717 39 H 8.643046 7.296968 6.939639 7.074880 7.214815 40 H 6.866492 5.155003 4.627428 4.613633 4.791173 41 H 4.043574 3.828276 2.726058 3.862698 3.817682 42 H 5.547871 6.138120 5.438361 6.176546 6.057202 43 H 5.015763 5.080938 4.701113 5.099687 5.347010 44 H 2.718227 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089404 4.226982 2.788241 2.170327 1.092454 47 H 6.849591 4.710798 3.515027 2.171380 1.092991 48 H 5.882599 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429052 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486885 3.718496 1.402609 26 C 3.865302 6.247970 5.756490 10.291531 6.763581 27 C 4.872210 7.236515 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875335 8.224130 7.968028 12.731898 9.097777 31 C 4.534172 6.862467 6.616147 11.492462 7.770219 32 H 6.775221 7.952564 7.069775 8.922592 7.168512 33 H 5.731831 7.624300 7.225368 11.305265 8.091918 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829049 2.741554 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408585 40 H 3.784230 4.035144 2.687722 4.592601 2.152538 41 H 4.888304 7.131445 6.270167 9.754733 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786903 8.671808 13.628010 9.876387 44 H 3.380707 5.140477 5.009547 9.886027 6.131312 45 H 2.556096 3.926742 3.539920 8.133365 4.485717 46 H 2.767021 4.796521 4.187922 8.574010 5.084248 47 H 2.690502 4.482198 4.395348 9.435559 5.581938 48 H 3.436352 5.706919 5.403329 10.241738 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036860 9.077970 9.032040 7.923388 6.713094 27 C 8.699039 9.606434 9.360526 8.138310 7.054114 28 C 10.082299 10.989702 10.719049 9.474683 8.415071 29 C 10.847262 11.854342 11.709782 10.519750 9.378714 30 C 10.332476 11.439677 11.458105 10.362624 9.132403 31 C 8.979022 10.110192 10.190365 9.147520 7.885500 32 H 7.943634 8.395266 8.128070 7.365114 6.854933 33 H 9.105226 10.071972 10.136109 9.237151 8.178847 34 H 5.104343 5.999790 5.847218 4.730699 3.536782 35 H 6.804391 8.074367 8.403291 7.546325 6.171303 36 H 2.932221 4.252799 5.275671 5.288829 4.291812 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248783 9.041552 8.664539 7.390558 6.407680 42 H 11.924358 12.920347 12.746738 11.536011 10.416952 43 H 11.065012 12.224410 12.325614 11.275712 10.012781 44 H 7.095789 8.254528 8.567897 7.791597 6.555212 45 H 5.426036 6.526870 6.826049 6.107600 4.917591 46 H 6.441029 7.428549 7.307739 6.150727 4.920190 47 H 6.779452 7.936121 8.091526 7.126712 5.814423 48 H 7.832111 8.935128 8.935180 7.822338 6.540122 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629882 5.619037 6.440039 7.202210 7.211406 33 H 3.172100 3.703076 4.116910 4.106683 3.623237 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033282 9.220302 37 H 8.340923 9.144494 10.515085 11.166593 10.527325 38 H 10.056270 10.630387 12.016007 12.851366 12.390592 39 H 8.145717 8.175652 9.457372 10.594646 10.579496 40 H 5.894210 6.118595 7.456582 8.468937 8.314559 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936605 4.994405 4.058953 45 H 3.462985 4.491011 5.717395 6.142306 5.437677 46 H 3.324188 3.653531 4.732294 5.436894 5.220207 47 H 4.007458 4.726538 5.637325 5.957370 5.402897 48 H 2.666446 3.192166 3.926551 4.232582 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474600 0.000000 33 H 3.117325 4.163051 0.000000 34 H 4.435089 5.036655 4.986994 0.000000 35 H 2.835091 7.123748 4.777165 3.475619 0.000000 36 H 7.860572 8.756950 8.545814 5.217595 5.207686 37 H 9.150193 8.398907 9.278523 5.632667 6.818053 38 H 11.044897 9.150096 10.910364 7.023261 8.942719 39 H 9.441998 7.419368 9.515399 5.019769 8.084184 40 H 7.127356 6.491144 7.595189 2.753110 5.630437 41 H 3.369629 5.282278 4.264299 3.172367 4.523660 42 H 3.390745 7.983837 4.873784 6.933488 6.066398 43 H 2.136478 7.999711 4.121409 6.557029 4.578821 44 H 2.812321 5.156042 2.675529 3.644545 2.557504 45 H 4.109068 4.601951 3.786087 2.558156 3.022579 46 H 4.247109 7.425421 6.268207 2.646999 3.063004 47 H 4.426437 8.600798 6.839907 3.875613 2.512435 48 H 3.062675 7.887857 5.748543 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312346 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302770 4.960081 4.306718 0.000000 40 H 4.763964 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804969 10.087230 7.326281 5.427399 42 H 11.096039 12.249655 13.922746 11.569321 9.486843 43 H 9.734048 11.176877 13.144221 11.544620 9.236367 44 H 6.031440 7.107655 9.061853 8.306698 6.113750 45 H 4.832172 5.528367 7.345167 6.678925 4.606661 46 H 5.807450 6.876703 8.453538 6.377381 4.041530 47 H 5.372305 6.965120 8.864940 7.545343 5.158006 48 H 6.703055 8.112084 9.924218 8.087376 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994785 4.537605 0.000000 45 H 4.566656 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391087 6.054792 4.766830 4.410026 47 H 4.896182 6.870494 5.981924 4.905971 4.824393 48 H 3.557189 5.128730 4.539438 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845584337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000021 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2274 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3052 2484. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000037 0.000000648 0.000000214 2 9 0.000000374 0.000001027 0.000000658 3 9 -0.000000336 0.000000410 -0.000000082 4 8 -0.000000129 -0.000000079 0.000000084 5 7 0.000000688 -0.000000069 0.000000510 6 7 0.000000597 -0.000000544 0.000000097 7 7 0.000001036 -0.000000373 0.000000501 8 7 -0.000000171 0.000000033 -0.000000051 9 7 -0.000000408 -0.000002004 -0.000001076 10 6 0.000000860 -0.000000705 0.000000345 11 6 0.000000782 -0.000000250 0.000000397 12 6 0.000000426 0.000000217 0.000000411 13 6 -0.000000004 0.000000252 0.000000116 14 6 -0.000000128 0.000000661 0.000000136 15 6 -0.000000582 0.000000780 -0.000000106 16 6 -0.000000166 0.000000455 0.000000100 17 6 -0.000000019 0.000000159 0.000000100 18 6 -0.000000119 -0.000000097 -0.000000185 19 6 -0.000000332 -0.000001701 -0.000000890 20 6 -0.000000214 -0.000000502 -0.000000367 21 6 -0.000000084 -0.000000682 -0.000000290 22 6 -0.000000249 -0.000001015 -0.000000472 23 6 -0.000000284 -0.000001288 -0.000000768 24 6 -0.000000398 -0.000001104 -0.000000795 25 6 -0.000000412 -0.000000681 -0.000000571 26 6 -0.000000047 0.000000559 0.000000146 27 6 -0.000000191 0.000000398 0.000000052 28 6 -0.000000186 0.000000573 0.000000108 29 6 -0.000000069 0.000000920 0.000000314 30 6 0.000000086 0.000001097 0.000000538 31 6 0.000000155 0.000000858 0.000000509 32 1 0.000000930 -0.000001031 0.000000213 33 1 0.000000856 0.000000220 0.000000644 34 1 -0.000000167 -0.000000059 -0.000000228 35 1 -0.000000002 0.000000871 0.000000334 36 1 -0.000000035 0.000000190 0.000000063 37 1 0.000000080 -0.000000542 -0.000000162 38 1 -0.000000041 -0.000001206 -0.000000502 39 1 -0.000000574 -0.000001261 -0.000000917 40 1 -0.000000468 -0.000000582 -0.000000538 41 1 -0.000000294 0.000000122 -0.000000163 42 1 -0.000000089 0.000001084 0.000000361 43 1 0.000000225 0.000001367 0.000000691 44 1 0.000000594 0.000000432 0.000000580 45 1 0.000000475 0.000000000 0.000000294 46 1 -0.000000709 0.000000519 -0.000000261 47 1 -0.000000695 0.000000980 -0.000000076 48 1 -0.000000597 0.000000941 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002004 RMS 0.000000585 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 0.000000038 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -3.91D-11 DEPred=-1.00D-11 R= 3.90D+00 Trust test= 3.90D+00 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.54939437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726748D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13985 D85 0.00631 0.00000 0.00000 -0.00000 -0.00000 0.00631 D86 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D87 -3.11687 -0.00000 0.00000 -0.00000 -0.00000 -3.11687 D88 0.01531 -0.00000 0.00000 -0.00000 -0.00000 0.01531 D89 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D90 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D92 -3.13152 -0.00000 0.00000 -0.00000 -0.00000 -3.13152 D93 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D94 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D95 -0.00376 -0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13299 0.00000 0.00000 0.00000 0.00000 -3.13299 D99 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D100 0.00486 -0.00000 0.00000 0.00000 0.00000 0.00486 D101 -3.12885 -0.00000 0.00000 0.00000 0.00000 -3.12885 D102 0.01315 -0.00000 0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.208847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979011 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347511 -0.042773 4 8 0 1.083861 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123736 10.940274 5.942254 7 7 0 2.684229 12.647492 4.567207 8 7 0 -0.489078 7.380167 6.492153 9 7 0 3.766020 4.200582 11.973165 10 6 0 3.039605 11.825013 5.587943 11 6 0 1.462986 12.228898 4.281317 12 6 0 -0.109882 10.438926 5.113590 13 6 0 -0.053387 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118755 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981159 4.682669 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363678 10.063707 22 6 0 0.820124 5.787962 10.913042 23 6 0 2.016451 5.274527 10.390344 24 6 0 2.266083 5.346436 9.012746 25 6 0 1.325731 5.921554 8.172210 26 6 0 0.070943 9.646302 2.730032 27 6 0 1.187490 9.285899 1.973621 28 6 0 1.301708 9.710966 0.658683 29 6 0 0.337322 10.494430 0.043741 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436210 2.099747 32 1 0 3.996161 11.881738 6.090281 33 1 0 0.807170 12.628760 3.520594 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211014 8.978552 4.143420 36 1 0 -2.733787 7.069900 8.960446 37 1 0 -1.020537 6.777228 10.485571 38 1 0 0.630990 5.740824 11.980029 39 1 0 3.191150 4.949461 8.608509 40 1 0 1.514318 5.970435 7.105667 41 1 0 1.960583 8.673584 2.420552 42 1 0 0.460201 10.807769 -0.986858 43 1 0 -1.568154 11.472147 0.357352 44 1 0 -0.941384 11.088191 4.835022 45 1 0 -0.252767 10.114985 6.145849 46 1 0 -0.488805 6.497082 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370870 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446426 3.885975 5.610349 2.851490 0.000000 6 N 5.936382 5.187849 6.199052 3.087219 1.350480 7 N 7.632558 5.329543 5.677010 4.513085 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144105 9.012922 10.177774 10 C 7.217034 5.847251 6.185884 4.073113 2.083091 11 C 6.596619 4.021804 5.278184 3.824266 1.345771 12 C 4.088692 3.015635 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808963 5.597710 2.963037 5.059023 16 C 1.737351 4.233431 7.162257 2.933081 4.267824 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978235 9.177931 20 C 3.982950 7.642466 9.473314 4.750202 6.058731 21 C 4.699424 8.734051 10.830310 6.072831 7.052423 22 C 6.073968 9.959523 11.626018 6.959851 7.963184 23 C 6.764815 10.225824 11.206183 6.764761 8.010563 24 C 6.297196 9.316565 9.900825 5.608238 7.150700 25 C 4.981853 7.997112 8.964121 4.470308 6.127116 26 C 5.267684 2.375001 3.626988 2.359588 3.018943 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035677 4.684276 29 C 7.843590 3.617407 2.352822 4.949387 5.156984 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687877 3.684021 32 H 8.004060 6.922259 6.827657 4.796023 3.125272 33 H 6.778793 3.415985 5.095984 4.316985 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246686 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361475 6.575294 7.302169 38 H 6.770360 10.821822 12.674760 7.980901 8.810995 39 H 7.122470 9.755544 9.738049 5.796380 7.478882 40 H 4.926281 7.377180 7.954331 3.623163 5.631064 41 H 6.561191 4.513804 2.589675 2.250744 3.782266 42 H 8.877062 4.504802 2.597535 5.993740 6.126442 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151683 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188885 47 H 3.463754 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443602 0.000000 9 N 9.191977 11.285778 7.632635 0.000000 10 C 1.321785 1.358185 5.746812 9.971494 0.000000 11 C 2.203600 1.322266 5.675256 11.354398 2.087132 12 C 2.434560 3.603242 3.376423 10.049544 3.473545 13 C 3.298539 4.421950 2.970838 10.012510 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743411 6.944870 3.172309 10.365028 6.792024 16 C 4.715925 6.436303 1.304995 8.894184 5.989410 17 C 6.035488 8.042897 2.306719 7.760583 7.351289 18 C 5.249681 7.376243 1.378657 6.862565 6.556937 19 C 8.258410 10.409513 6.486788 1.163181 9.122546 20 C 5.640052 7.879828 2.462897 5.393198 6.865521 21 C 6.551575 8.803862 3.732643 4.832384 7.731843 22 C 7.276982 9.528781 4.877847 3.510261 8.350375 23 C 7.204006 9.418889 5.089921 2.592233 8.186499 24 C 6.382727 8.558218 4.252101 3.510965 7.368824 25 C 5.549510 7.751117 2.871180 4.833634 6.668330 26 C 4.025753 4.383106 4.427476 11.346584 4.661265 27 C 4.400404 4.501913 5.182645 11.510871 4.789650 28 C 5.486625 5.080464 6.532144 12.823989 5.638004 29 C 6.179199 5.532214 7.208577 13.916884 6.309592 30 C 5.919139 5.431492 6.690828 13.791373 6.212117 31 C 4.911357 4.876149 5.366192 12.572855 5.437279 32 H 2.101011 2.151116 6.367339 9.677885 1.081925 33 H 3.232455 2.149209 6.169129 12.297762 3.147015 34 H 3.259032 5.052394 1.909166 8.164060 4.405571 35 H 5.086670 6.132220 3.322114 10.948007 6.144753 36 H 6.905419 8.931125 3.350740 7.717315 8.204689 37 H 6.918030 9.122079 4.073497 5.635882 8.121062 38 H 8.106621 10.337688 5.835991 3.492965 9.147543 39 H 6.643653 8.709120 4.891970 3.494597 7.511325 40 H 5.140449 7.238478 2.525339 5.647573 6.237472 41 H 4.191287 4.574248 4.924601 10.701391 4.596538 42 H 7.127236 6.259274 8.281617 14.917961 7.135553 43 H 6.715956 6.098121 7.452817 14.705652 6.979616 44 H 3.262331 3.955783 4.086576 10.979613 4.118018 45 H 2.523949 4.187082 2.766766 9.224339 3.751689 46 H 5.647111 6.983147 2.990330 9.638427 6.682048 47 H 6.642247 7.932047 3.470389 10.546056 7.752097 48 H 6.087277 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798781 2.543996 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817904 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391918 8.972301 8.928732 8.920191 9.263473 20 C 7.398474 5.368954 5.283192 4.933639 5.478399 21 C 8.385254 6.411809 6.528684 6.146396 6.769185 22 C 9.267077 7.491997 7.595347 7.344708 7.885268 23 C 9.273069 7.683518 7.629579 7.543540 7.934340 24 C 8.390451 6.839743 6.598440 6.599147 6.872937 25 C 7.412184 5.641169 5.343153 5.237149 5.562525 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750014 3.587764 2.534549 3.622800 3.664443 28 C 4.414689 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642812 33 H 1.081057 2.859020 3.599919 4.874420 5.924526 34 H 4.410023 2.664942 1.923682 2.471600 3.067171 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624463 6.564717 6.820900 6.312938 7.046937 38 H 10.102350 8.352786 8.556921 8.275477 8.863713 39 H 8.642994 7.296951 6.939627 7.074877 7.214821 40 H 6.866436 5.154979 4.627410 4.613628 4.791182 41 H 4.043552 3.828279 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099686 5.347008 44 H 2.718234 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732535 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944537 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366525 28 C 6.127007 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616149 11.492465 7.770222 32 H 6.775209 7.952546 7.069754 8.922561 7.168488 33 H 5.731834 7.624316 7.225373 11.305257 8.091919 34 H 2.424962 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675948 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671809 13.628013 9.876389 44 H 3.380717 5.140495 5.009562 9.886040 6.131326 45 H 2.556095 3.926749 3.539929 8.133378 4.485728 46 H 2.767021 4.796517 4.187920 8.574011 5.084247 47 H 2.690501 4.482191 4.395345 9.435559 5.581935 48 H 3.436352 5.706915 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713088 27 C 8.699050 9.606444 9.360529 8.138305 7.054107 28 C 10.082310 10.989712 10.719052 9.474678 8.415065 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439687 11.458108 10.362619 9.132397 31 C 8.979033 10.110202 10.190368 9.147515 7.885494 32 H 7.943629 8.395257 8.128040 7.365063 6.854883 33 H 9.105251 10.071990 10.136103 9.237121 8.178817 34 H 5.104352 5.999798 5.847220 4.730694 3.536774 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275673 5.288834 4.291817 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041563 8.664543 7.390552 6.407673 42 H 11.924368 12.920357 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325617 11.275707 10.012775 44 H 7.095818 8.254555 8.567910 7.791596 6.555209 45 H 5.426064 6.526895 6.826062 6.107599 4.917586 46 H 6.441024 7.428545 7.307740 6.150732 4.920196 47 H 6.779442 7.936113 8.091526 7.126719 5.814431 48 H 7.832108 8.935126 8.935181 7.822341 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619066 6.440077 7.202248 7.211436 33 H 3.172078 3.703038 4.116871 4.106657 3.623227 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340941 9.144512 10.515103 11.166611 10.527343 38 H 10.056285 10.630402 12.016022 12.851381 12.390607 39 H 8.145705 8.175639 9.457360 10.594634 10.579485 40 H 5.894193 6.118578 7.456566 8.468923 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653529 4.732292 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666445 3.192164 3.926549 4.232580 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474622 0.000000 33 H 3.117319 4.163052 0.000000 34 H 4.435089 5.036646 4.986971 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860574 8.756931 8.545836 5.217595 5.207685 37 H 9.150212 8.398921 9.278570 5.632681 6.818060 38 H 11.044912 9.150100 10.910397 7.023272 8.942724 39 H 9.441986 7.419298 9.515350 5.019758 8.084180 40 H 7.127341 6.491075 7.595136 2.753089 5.630433 41 H 3.369629 5.282305 4.264256 3.172370 4.523660 42 H 3.390745 7.983879 4.873758 6.933489 6.066398 43 H 2.136478 7.999741 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675541 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022571 46 H 4.247107 7.425424 6.268187 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875614 2.512435 48 H 3.062673 7.887868 5.748528 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312334 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087245 7.326268 5.427381 42 H 11.096039 12.249673 13.922761 11.569309 9.486828 43 H 9.734050 11.176895 13.144236 11.544609 9.236353 44 H 6.031459 7.107698 9.061888 8.306687 6.113732 45 H 4.832180 5.528407 7.345200 6.678914 4.606640 46 H 5.807445 6.876696 8.453533 6.377390 4.041543 47 H 5.372297 6.965105 8.864928 7.545355 5.158024 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994778 4.537598 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054791 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845087946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000021 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2422 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3108 758. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 0.000000600 0.000000304 2 9 0.000000227 0.000001083 0.000000625 3 9 -0.000000403 0.000000432 -0.000000043 4 8 -0.000000095 0.000000028 -0.000000284 5 7 0.000000515 -0.000000150 0.000000170 6 7 0.000000840 -0.000000612 0.000000490 7 7 0.000000768 -0.000000607 0.000000453 8 7 -0.000000114 -0.000000010 -0.000000125 9 7 -0.000000476 -0.000001965 -0.000001144 10 6 0.000000863 -0.000000628 0.000000141 11 6 0.000001021 0.000000182 0.000000608 12 6 0.000000432 0.000000075 0.000000324 13 6 0.000000083 0.000000362 0.000000223 14 6 -0.000000171 0.000000563 0.000000139 15 6 -0.000000557 0.000000781 -0.000000020 16 6 -0.000000202 0.000000394 0.000000023 17 6 -0.000000045 0.000000238 -0.000000033 18 6 -0.000000210 -0.000000096 0.000000001 19 6 -0.000000224 -0.000001763 -0.000000795 20 6 -0.000000191 -0.000000485 -0.000000327 21 6 -0.000000073 -0.000000656 -0.000000404 22 6 -0.000000156 -0.000001036 -0.000000528 23 6 -0.000000409 -0.000001228 -0.000000753 24 6 -0.000000471 -0.000001091 -0.000000838 25 6 -0.000000404 -0.000000730 -0.000000527 26 6 0.000000046 0.000000510 0.000000321 27 6 -0.000000090 0.000000347 -0.000000011 28 6 -0.000000222 0.000000605 0.000000059 29 6 -0.000000043 0.000000920 0.000000392 30 6 0.000000168 0.000001067 0.000000473 31 6 0.000000087 0.000000962 0.000000351 32 1 0.000000897 -0.000001070 0.000000181 33 1 0.000000840 0.000000186 0.000000693 34 1 -0.000000149 -0.000000186 -0.000000064 35 1 -0.000000042 0.000000889 0.000000350 36 1 0.000000028 0.000000183 0.000000052 37 1 0.000000089 -0.000000496 -0.000000154 38 1 -0.000000014 -0.000001186 -0.000000488 39 1 -0.000000573 -0.000001295 -0.000000898 40 1 -0.000000487 -0.000000593 -0.000000577 41 1 -0.000000259 0.000000085 -0.000000110 42 1 -0.000000086 0.000001060 0.000000410 43 1 0.000000225 0.000001351 0.000000721 44 1 0.000000578 0.000000446 0.000000561 45 1 0.000000479 0.000000054 0.000000401 46 1 -0.000000696 0.000000525 -0.000000260 47 1 -0.000000706 0.000000975 -0.000000071 48 1 -0.000000596 0.000000980 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000049 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -1.82D-12 DEPred=-9.21D-12 R= 1.98D-01 Trust test= 1.98D-01 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.59617549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11187 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 -0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 -0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 -0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00001 0.00001 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 -0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 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D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000024 0.000004 NO Predicted change in Energy=-1.292536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979011 6.698544 2 9 0 -1.994851 10.816555 2.790161 3 9 0 2.389861 9.347521 -0.042763 4 8 0 1.083863 8.428603 4.478996 5 7 0 1.111215 11.213436 5.091373 6 7 0 2.123748 10.940271 5.942228 7 7 0 2.684197 12.647522 4.567204 8 7 0 -0.489079 7.380158 6.492150 9 7 0 3.766014 4.200574 11.973166 10 6 0 3.039601 11.825026 5.587916 11 6 0 1.462953 12.228922 4.281331 12 6 0 -0.109881 10.438918 5.113597 13 6 0 -0.053385 9.196317 4.181822 14 6 0 -1.352370 8.343988 4.379153 15 6 0 -1.368972 7.118750 3.455542 16 6 0 -1.474969 7.895317 5.809768 17 6 0 -2.183589 7.277627 8.053904 18 6 0 -0.863878 7.030630 7.772014 19 6 0 2.981154 4.682663 11.262832 20 6 0 0.123823 6.434239 8.682000 21 6 0 -0.110423 6.363710 10.063711 22 6 0 0.820137 5.787992 10.913047 23 6 0 2.016447 5.274522 10.390344 24 6 0 2.266064 5.346397 9.012741 25 6 0 1.325713 5.921517 8.172205 26 6 0 0.070948 9.646302 2.730036 27 6 0 1.187497 9.285902 1.973627 28 6 0 1.301719 9.710973 0.658690 29 6 0 0.337333 10.494437 0.043747 30 6 0 -0.781223 10.861125 0.785602 31 6 0 -0.893293 10.436209 2.099750 32 1 0 3.996168 11.881751 6.090236 33 1 0 0.807118 12.628793 3.520628 34 1 0 0.900370 7.982357 5.329518 35 1 0 -2.211012 8.978545 4.143416 36 1 0 -2.733785 7.069905 8.960448 37 1 0 -1.020509 6.777288 10.485577 38 1 0 0.631016 5.740881 11.980037 39 1 0 3.191117 4.949395 8.608502 40 1 0 1.514288 5.970373 7.105658 41 1 0 1.960590 8.673587 2.420558 42 1 0 0.460215 10.807778 -0.986850 43 1 0 -1.568146 11.472150 0.357355 44 1 0 -0.941390 11.088176 4.835035 45 1 0 -0.252757 10.114973 6.145855 46 1 0 -0.488798 6.497078 3.635188 47 1 0 -2.263931 6.518196 3.637240 48 1 0 -1.370861 7.426651 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926371 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446422 3.885967 5.610341 2.851499 0.000000 6 N 5.936394 5.187841 6.199015 3.087213 1.350480 7 N 7.632552 5.329523 5.677009 4.513106 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383735 9 N 9.349359 12.699856 13.144102 9.012921 10.177783 10 C 7.217041 5.847235 6.185850 4.073120 2.083091 11 C 6.596606 4.021788 5.278202 3.824291 1.345771 12 C 4.088684 3.015638 5.833344 2.422624 1.446184 13 C 4.036794 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715613 3.808966 5.597713 2.963034 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267828 17 C 1.714705 6.345599 9.526643 4.978047 5.926459 18 C 2.543279 6.358552 8.776420 4.073326 5.346278 19 C 8.189045 11.583238 12.244469 7.978234 9.177940 20 C 3.982949 7.642463 9.473312 4.750201 6.058735 21 C 4.699425 8.734038 10.830299 6.072820 7.052403 22 C 6.073968 9.959512 11.626008 6.959841 7.963169 23 C 6.764814 10.225822 11.206181 6.764760 8.010570 24 C 6.297194 9.316573 9.900832 5.608247 7.150731 25 C 4.981851 7.997121 8.964130 4.470321 6.127148 26 C 5.267683 2.375002 3.626988 2.359587 3.018937 27 C 6.424918 3.624495 2.348469 2.650014 3.666271 28 C 7.595265 4.078340 1.344689 4.035675 4.684268 29 C 7.843590 3.617407 2.352822 4.949385 5.156973 30 C 6.931104 2.343744 3.610120 4.799674 4.716472 31 C 5.610745 1.354533 4.068748 3.687877 3.684011 32 H 8.004074 6.922243 6.827608 4.796024 3.125272 33 H 6.778769 3.415965 5.096035 4.317019 2.136106 34 H 4.101052 4.781561 5.739657 0.977851 3.246697 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256435 10.606465 6.041846 6.850009 37 H 4.423625 8.745538 11.361455 6.575275 7.302129 38 H 6.770362 10.821805 12.674743 7.980886 8.810967 39 H 7.122468 9.755559 9.738065 5.796398 7.478930 40 H 4.926278 7.377198 7.954350 3.623191 5.631121 41 H 6.561191 4.513805 2.589675 2.250740 3.782264 42 H 8.877061 4.504802 2.597534 5.993737 6.126431 43 H 7.373268 2.555470 4.509984 5.769250 5.445808 44 H 4.151662 2.316261 6.157924 3.361807 2.072339 45 H 3.496623 3.845490 6.772844 2.721914 2.044254 46 H 4.208796 4.651898 5.471657 2.629841 5.188887 47 H 3.463763 4.389287 6.573073 3.945368 5.962499 48 H 4.611299 3.468073 4.882078 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450132 6.443618 0.000000 9 N 9.191994 11.285811 7.632634 0.000000 10 C 1.321785 1.358185 5.746831 9.971527 0.000000 11 C 2.203600 1.322266 5.675267 11.354417 2.087131 12 C 2.434561 3.603242 3.376420 10.049537 3.473545 13 C 3.298532 4.421955 2.970837 10.012506 4.295785 14 C 4.611647 5.903359 2.477700 10.051605 5.733075 15 C 5.743407 6.944875 3.172307 10.365025 6.792023 16 C 4.715936 6.436310 1.304995 8.894183 5.989422 17 C 6.035502 8.042897 2.306719 7.760582 7.351302 18 C 5.249697 7.376254 1.378657 6.862565 6.556955 19 C 8.258428 10.409544 6.486787 1.163181 9.122578 20 C 5.640069 7.879845 2.462896 5.393198 6.865545 21 C 6.551569 8.803851 3.732639 4.832384 7.731841 22 C 7.276978 9.528777 4.877845 3.510262 8.350378 23 C 7.204024 9.418916 5.089920 2.592233 8.186529 24 C 6.382768 8.558275 4.252102 3.510965 7.368882 25 C 5.549554 7.751171 2.871182 4.833634 6.668386 26 C 4.025733 4.383102 4.427475 11.346582 4.661247 27 C 4.400374 4.501915 5.182645 11.510868 4.789627 28 C 5.486591 5.080457 6.532144 12.823986 5.637972 29 C 6.179168 5.532197 7.208577 13.916881 6.309558 30 C 5.919115 5.431470 6.690827 13.791370 6.212087 31 C 4.911339 4.876132 5.366191 12.572852 5.437258 32 H 2.101011 2.151116 6.367362 9.677929 1.081925 33 H 3.232455 2.149209 6.169135 12.297777 3.147015 34 H 3.259037 5.052418 1.909168 8.164058 4.405586 35 H 5.086673 6.132215 3.322114 10.948005 6.144752 36 H 6.905433 8.931122 3.350740 7.717313 8.204702 37 H 6.918005 9.122041 4.073491 5.635884 8.121036 38 H 8.106605 10.337666 5.835987 3.492965 9.147530 39 H 6.643710 8.709203 4.891973 3.494596 7.511404 40 H 5.140515 7.238560 2.525345 5.647574 6.237554 41 H 4.191257 4.574260 4.924600 10.701388 4.596519 42 H 7.127203 6.259255 8.281617 14.917958 7.135515 43 H 6.715935 6.098093 7.452817 14.705649 6.979586 44 H 3.262335 3.955778 4.086565 10.979601 4.118018 45 H 2.523957 4.187081 2.766763 9.224325 3.751693 46 H 5.647105 6.983159 2.990328 9.638424 6.682049 47 H 6.642247 7.932051 3.470387 10.546054 7.752099 48 H 6.087267 6.954635 4.179376 11.327150 6.993951 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392031 1.554173 0.000000 14 C 4.798784 2.543997 1.566132 0.000000 15 C 5.900473 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969516 2.522640 1.504326 2.481265 17 C 7.214215 4.789512 4.817900 3.915590 4.672663 18 C 6.679914 4.387723 4.270430 3.670836 4.346816 19 C 10.391935 8.972294 8.928729 8.920189 9.263471 20 C 7.398481 5.368946 5.283189 4.933638 5.478399 21 C 8.385234 6.411782 6.528670 6.146392 6.769189 22 C 9.267063 7.491973 7.595334 7.344704 7.885271 23 C 9.273084 7.683510 7.629576 7.543539 7.934338 24 C 8.390493 6.839752 6.598447 6.599148 6.872931 25 C 7.412226 5.641181 5.343162 5.237150 5.562518 26 C 3.318753 2.518393 1.525001 2.538000 2.998040 27 C 3.750031 3.587763 2.534549 3.622800 3.664445 28 C 4.414702 4.729557 3.809677 4.770187 4.655598 29 C 4.715143 5.089838 4.354474 5.125941 5.093828 30 C 4.373479 4.400057 3.851707 4.424455 4.634588 31 C 3.677636 3.114002 2.564723 3.127909 3.615242 32 H 3.132067 4.460407 5.220390 6.637050 7.642808 33 H 1.081057 2.859019 3.599935 4.874424 5.924540 34 H 4.410047 2.664943 1.923682 2.471601 3.067168 35 H 4.907341 2.736547 2.168930 1.093389 2.154307 36 H 8.131556 5.747467 5.877196 4.951753 5.671780 37 H 8.624417 6.564674 6.820876 6.312931 7.046943 38 H 10.102320 8.352753 8.556903 8.275471 8.863718 39 H 8.643059 7.296973 6.939642 7.074881 7.214812 40 H 6.866505 5.155010 4.627432 4.613633 4.791170 41 H 4.043578 3.828276 2.726058 3.862698 3.817682 42 H 5.547870 6.138120 5.438361 6.176546 6.057203 43 H 5.015760 5.080938 4.701113 5.099687 5.347010 44 H 2.718226 1.091119 2.189606 2.811993 4.224000 45 H 3.299833 1.091289 2.177408 2.732540 4.178645 46 H 6.089406 4.226981 2.788241 2.170327 1.092454 47 H 6.849592 4.710798 3.515027 2.171380 1.092991 48 H 5.882599 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764070 2.486884 3.718497 1.402609 26 C 3.865302 6.247970 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551006 10.521233 7.366522 28 C 6.127007 8.529814 7.904013 11.855473 8.746310 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875334 8.224129 7.968028 12.731898 9.097777 31 C 4.534172 6.862467 6.616147 11.492463 7.770219 32 H 6.775224 7.952567 7.069780 8.922604 7.168520 33 H 5.731831 7.624296 7.225367 11.305270 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829048 2.741555 2.729861 4.583109 2.163347 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187384 5.883511 4.634031 2.675948 3.408586 40 H 3.784230 4.035142 2.687722 4.592601 2.152538 41 H 4.888304 7.131445 6.270167 9.754734 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786902 8.671807 13.628011 9.876387 44 H 3.380705 5.140473 5.009544 9.886027 6.131310 45 H 2.556097 3.926740 3.539919 8.133365 4.485716 46 H 2.767021 4.796522 4.187921 8.574008 5.084247 47 H 2.690502 4.482199 4.395348 9.435558 5.581937 48 H 3.436352 5.706920 5.403329 10.241737 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036858 9.077968 9.032040 7.923390 6.713097 27 C 8.699037 9.606432 9.360526 8.138312 7.054116 28 C 10.082298 10.989701 10.719050 9.474685 8.415074 29 C 10.847260 11.854341 11.709782 10.519751 9.378716 30 C 10.332474 11.439676 11.458105 10.362626 9.132405 31 C 8.979020 10.110191 10.190365 9.147522 7.885502 32 H 7.943636 8.395270 8.128080 7.365130 6.854948 33 H 9.105223 10.071970 10.136112 9.237159 8.178854 34 H 5.104341 5.999789 5.847218 4.730701 3.536785 35 H 6.804390 8.074366 8.403291 7.546326 6.171303 36 H 2.932222 4.252800 5.275671 5.288828 4.291811 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248782 9.041551 8.664540 7.390560 6.407683 42 H 11.924356 12.920346 12.746738 11.536013 10.416954 43 H 11.065010 12.224408 12.325614 11.275713 10.012783 44 H 7.095783 8.254524 8.567896 7.791599 6.555214 45 H 5.426032 6.526866 6.826048 6.107602 4.917594 46 H 6.441029 7.428549 7.307737 6.150724 4.920187 47 H 6.779453 7.936122 8.091525 7.126709 5.814420 48 H 7.832111 8.935127 8.935179 7.822336 6.540120 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629879 5.619033 6.440033 7.202204 7.211400 33 H 3.172103 3.703082 4.116915 4.106686 3.623237 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302217 8.312807 9.601027 10.033281 9.220301 37 H 8.340919 9.144491 10.515082 11.166590 10.527321 38 H 10.056267 10.630385 12.016005 12.851364 12.390589 39 H 8.145720 8.175656 9.457376 10.594649 10.579500 40 H 5.894214 6.118600 7.456586 8.468941 8.314562 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995999 4.936607 4.994406 4.058955 45 H 3.462985 4.491011 5.717394 6.142306 5.437678 46 H 3.324188 3.653531 4.732295 5.436895 5.220207 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926551 4.232583 3.843514 31 32 33 34 35 31 C 0.000000 32 H 6.474596 0.000000 33 H 3.117325 4.163051 0.000000 34 H 4.435090 5.036658 4.986998 0.000000 35 H 2.835091 7.123749 4.777163 3.475619 0.000000 36 H 7.860571 8.756953 8.545810 5.217595 5.207686 37 H 9.150190 8.398905 9.278515 5.632664 6.818052 38 H 11.044894 9.150097 10.910359 7.023259 8.942719 39 H 9.442001 7.419388 9.515412 5.019772 8.084185 40 H 7.127359 6.491163 7.595201 2.753116 5.630438 41 H 3.369630 5.282275 4.264306 3.172367 4.523660 42 H 3.390745 7.983830 4.873787 6.933488 6.066398 43 H 2.136478 7.999705 4.121407 6.557029 4.578821 44 H 2.812322 5.156042 2.675527 3.644545 2.557503 45 H 4.109069 4.601952 3.786086 2.558156 3.022581 46 H 4.247110 7.425421 6.268209 2.646998 3.063004 47 H 4.426437 8.600799 6.839907 3.875613 2.512435 48 H 3.062676 7.887855 5.748545 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312349 0.000000 38 H 4.712336 2.456641 0.000000 39 H 6.302769 4.960081 4.306718 0.000000 40 H 4.763962 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804966 10.087228 7.326285 5.427404 42 H 11.096038 12.249652 13.922743 11.569324 9.486846 43 H 9.734047 11.176873 13.144218 11.544623 9.236370 44 H 6.031436 7.107647 9.061848 8.306703 6.113755 45 H 4.832170 5.528360 7.345162 6.678929 4.606667 46 H 5.807451 6.876704 8.453539 6.377378 4.041526 47 H 5.372307 6.965123 8.864942 7.545338 5.158001 48 H 6.703056 8.112084 9.924218 8.087373 5.702728 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481231 5.994786 4.537606 0.000000 45 H 4.566655 7.201653 6.089245 1.771889 0.000000 46 H 3.494570 6.391088 6.054793 4.766829 4.410026 47 H 4.896182 6.870495 5.981924 4.905970 4.824393 48 H 3.557189 5.128730 4.539439 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844696070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000023 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2775. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2606 2533. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2775. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1371 17. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000025 0.000000655 0.000000200 2 9 0.000000395 0.000001020 0.000000647 3 9 -0.000000319 0.000000404 -0.000000097 4 8 -0.000000144 -0.000000075 0.000000106 5 7 0.000000709 -0.000000094 0.000000573 6 7 0.000000548 -0.000000498 0.000000006 7 7 0.000001122 -0.000000327 0.000000512 8 7 -0.000000205 0.000000060 -0.000000080 9 7 -0.000000396 -0.000002011 -0.000001065 10 6 0.000000857 -0.000000746 0.000000393 11 6 0.000000693 -0.000000332 0.000000391 12 6 0.000000458 0.000000262 0.000000421 13 6 -0.000000015 0.000000265 0.000000097 14 6 -0.000000138 0.000000670 0.000000140 15 6 -0.000000585 0.000000775 -0.000000112 16 6 -0.000000124 0.000000432 0.000000132 17 6 -0.000000037 0.000000160 0.000000116 18 6 -0.000000084 -0.000000090 -0.000000248 19 6 -0.000000436 -0.000001639 -0.000000982 20 6 -0.000000201 -0.000000510 -0.000000358 21 6 -0.000000067 -0.000000697 -0.000000275 22 6 -0.000000184 -0.000001048 -0.000000479 23 6 -0.000000272 -0.000001293 -0.000000766 24 6 -0.000000396 -0.000001113 -0.000000718 25 6 -0.000000400 -0.000000685 -0.000000560 26 6 -0.000000042 0.000000562 0.000000112 27 6 -0.000000240 0.000000411 0.000000096 28 6 -0.000000167 0.000000554 0.000000132 29 6 -0.000000073 0.000000928 0.000000291 30 6 0.000000055 0.000001104 0.000000565 31 6 0.000000185 0.000000823 0.000000552 32 1 0.000000942 -0.000001025 0.000000219 33 1 0.000000843 0.000000235 0.000000620 34 1 -0.000000156 -0.000000057 -0.000000243 35 1 0.000000006 0.000000861 0.000000338 36 1 -0.000000052 0.000000189 0.000000082 37 1 0.000000070 -0.000000543 -0.000000157 38 1 -0.000000042 -0.000001208 -0.000000516 39 1 -0.000000586 -0.000001252 -0.000000913 40 1 -0.000000465 -0.000000581 -0.000000535 41 1 -0.000000299 0.000000127 -0.000000170 42 1 -0.000000087 0.000001089 0.000000344 43 1 0.000000221 0.000001372 0.000000684 44 1 0.000000604 0.000000423 0.000000591 45 1 0.000000481 0.000000006 0.000000264 46 1 -0.000000714 0.000000520 -0.000000263 47 1 -0.000000693 0.000000978 -0.000000078 48 1 -0.000000598 0.000000936 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002011 RMS 0.000000586 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 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= 0.00D+00 DEPred=-1.29D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-3.60928443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726749D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -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 0.000127 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.379093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979012 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347510 -0.042773 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940274 5.942255 7 7 0 2.684230 12.647491 4.567207 8 7 0 -0.489078 7.380168 6.492152 9 7 0 3.766020 4.200582 11.973165 10 6 0 3.039604 11.825013 5.587944 11 6 0 1.462987 12.228897 4.281317 12 6 0 -0.109882 10.438927 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118756 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863877 7.030633 7.772015 19 6 0 2.981159 4.682669 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363678 10.063707 22 6 0 0.820124 5.787961 10.913042 23 6 0 2.016451 5.274527 10.390344 24 6 0 2.266083 5.346437 9.012746 25 6 0 1.325731 5.921555 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187489 9.285899 1.973621 28 6 0 1.301708 9.710966 0.658682 29 6 0 0.337322 10.494430 0.043740 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893299 10.436209 2.099747 32 1 0 3.996161 11.881738 6.090284 33 1 0 0.807173 12.628759 3.520592 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020538 6.777227 10.485571 38 1 0 0.630990 5.740823 11.980029 39 1 0 3.191150 4.949463 8.608509 40 1 0 1.514319 5.970437 7.105667 41 1 0 1.960582 8.673584 2.420552 42 1 0 0.460201 10.807768 -0.986858 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941384 11.088191 4.835021 45 1 0 -0.252768 10.114985 6.145849 46 1 0 -0.488805 6.497082 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370870 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446425 3.885975 5.610349 2.851490 0.000000 6 N 5.936381 5.187849 6.199054 3.087219 1.350480 7 N 7.632557 5.329544 5.677011 4.513084 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144105 9.012922 10.177774 10 C 7.217033 5.847251 6.185885 4.073113 2.083092 11 C 6.596619 4.021805 5.278183 3.824264 1.345771 12 C 4.088692 3.015634 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808964 5.597710 2.963038 5.059023 16 C 1.737351 4.233431 7.162257 2.933081 4.267824 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978235 9.177931 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734051 10.830310 6.072832 7.052423 22 C 6.073968 9.959523 11.626019 6.959851 7.963184 23 C 6.764815 10.225824 11.206183 6.764761 8.010563 24 C 6.297196 9.316565 9.900824 5.608237 7.150700 25 C 4.981853 7.997112 8.964121 4.470308 6.127115 26 C 5.267684 2.375001 3.626988 2.359588 3.018943 27 C 6.424918 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035678 4.684277 29 C 7.843590 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687878 3.684021 32 H 8.004059 6.922260 6.827660 4.796023 3.125272 33 H 6.778794 3.415985 5.095981 4.316983 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361475 6.575295 7.302170 38 H 6.770360 10.821822 12.674760 7.980901 8.810996 39 H 7.122470 9.755544 9.738049 5.796379 7.478882 40 H 4.926281 7.377180 7.954330 3.623162 5.631063 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151683 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188885 47 H 3.463754 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450116 6.443601 0.000000 9 N 9.191977 11.285777 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971493 0.000000 11 C 2.203600 1.322266 5.675256 11.354397 2.087132 12 C 2.434560 3.603242 3.376423 10.049544 3.473545 13 C 3.298539 4.421950 2.970838 10.012510 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944870 3.172309 10.365028 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989410 17 C 6.035487 8.042896 2.306719 7.760583 7.351288 18 C 5.249680 7.376242 1.378657 6.862566 6.556936 19 C 8.258410 10.409512 6.486788 1.163181 9.122545 20 C 5.640051 7.879827 2.462897 5.393198 6.865520 21 C 6.551574 8.803862 3.732643 4.832384 7.731843 22 C 7.276981 9.528781 4.877848 3.510261 8.350374 23 C 7.204006 9.418888 5.089921 2.592233 8.186498 24 C 6.382726 8.558216 4.252101 3.510965 7.368823 25 C 5.549509 7.751115 2.871180 4.833634 6.668328 26 C 4.025754 4.383106 4.427476 11.346585 4.661266 27 C 4.400405 4.501913 5.182645 11.510871 4.789651 28 C 5.486626 5.080464 6.532144 12.823989 5.638005 29 C 6.179201 5.532215 7.208577 13.916884 6.309594 30 C 5.919140 5.431493 6.690828 13.791373 6.212118 31 C 4.911358 4.876150 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367339 9.677884 1.081925 33 H 3.232455 2.149209 6.169129 12.297762 3.147015 34 H 3.259033 5.052393 1.909166 8.164061 4.405571 35 H 5.086670 6.132220 3.322114 10.948007 6.144753 36 H 6.905417 8.931124 3.350740 7.717315 8.204688 37 H 6.918030 9.122080 4.073497 5.635882 8.121062 38 H 8.106621 10.337688 5.835991 3.492965 9.147543 39 H 6.643652 8.709118 4.891970 3.494597 7.511323 40 H 5.140447 7.238475 2.525339 5.647573 6.237470 41 H 4.191289 4.574247 4.924601 10.701391 4.596539 42 H 7.127237 6.259275 8.281617 14.917961 7.135554 43 H 6.715957 6.098122 7.452817 14.705652 6.979617 44 H 3.262330 3.955783 4.086576 10.979614 4.118018 45 H 2.523948 4.187081 2.766767 9.224340 3.751688 46 H 5.647112 6.983147 2.990330 9.638427 6.682048 47 H 6.642247 7.932047 3.470389 10.546056 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391917 8.972302 8.928732 8.920191 9.263473 20 C 7.398473 5.368955 5.283192 4.933639 5.478399 21 C 8.385255 6.411810 6.528685 6.146396 6.769185 22 C 9.267077 7.491998 7.595347 7.344708 7.885268 23 C 9.273068 7.683518 7.629579 7.543540 7.934340 24 C 8.390450 6.839743 6.598440 6.599147 6.872937 25 C 7.412183 5.641169 5.343153 5.237148 5.562525 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750013 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410022 2.664942 1.923682 2.471600 3.067170 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624464 6.564718 6.820900 6.312939 7.046936 38 H 10.102351 8.352787 8.556922 8.275477 8.863712 39 H 8.642992 7.296951 6.939627 7.074877 7.214821 40 H 6.866434 5.154978 4.627410 4.613628 4.791182 41 H 4.043551 3.828279 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015775 5.080936 4.701112 5.099686 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732535 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270345 1.429053 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366525 28 C 6.127007 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616149 11.492465 7.770222 32 H 6.775208 7.952545 7.069753 8.922560 7.168487 33 H 5.731834 7.624317 7.225373 11.305257 8.091919 34 H 2.424962 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675949 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380717 5.140495 5.009562 9.886041 6.131327 45 H 2.556095 3.926749 3.539929 8.133379 4.485729 46 H 2.767021 4.796517 4.187920 8.574011 5.084246 47 H 2.690501 4.482191 4.395345 9.435559 5.581935 48 H 3.436352 5.706915 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360529 8.138304 7.054107 28 C 10.082310 10.989713 10.719052 9.474677 8.415065 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439687 11.458108 10.362618 9.132397 31 C 8.979033 10.110203 10.190368 9.147515 7.885493 32 H 7.943628 8.395256 8.128038 7.365061 6.854881 33 H 9.105251 10.071991 10.136102 9.237120 8.178816 34 H 5.104352 5.999798 5.847220 4.730693 3.536774 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041563 8.664542 7.390552 6.407673 42 H 11.924368 12.920358 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325617 11.275706 10.012775 44 H 7.095819 8.254556 8.567910 7.791596 6.555209 45 H 5.426065 6.526896 6.826062 6.107599 4.917586 46 H 6.441024 7.428545 7.307739 6.150732 4.920196 47 H 6.779442 7.936113 8.091525 7.126719 5.814431 48 H 7.832108 8.935126 8.935181 7.822341 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629903 5.619068 6.440079 7.202250 7.211438 33 H 3.172076 3.703035 4.116869 4.106655 3.623226 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340942 9.144512 10.515103 11.166611 10.527344 38 H 10.056285 10.630402 12.016022 12.851382 12.390607 39 H 8.145704 8.175639 9.457360 10.594634 10.579485 40 H 5.894192 6.118578 7.456565 8.468922 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437673 46 H 3.324186 3.653529 4.732292 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666445 3.192164 3.926549 4.232579 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474623 0.000000 33 H 3.117319 4.163052 0.000000 34 H 4.435089 5.036646 4.986970 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860574 8.756929 8.545836 5.217595 5.207685 37 H 9.150213 8.398920 9.278572 5.632682 6.818061 38 H 11.044912 9.150099 10.910398 7.023273 8.942725 39 H 9.441986 7.419296 9.515348 5.019758 8.084180 40 H 7.127340 6.491073 7.595135 2.753088 5.630433 41 H 3.369629 5.282307 4.264253 3.172370 4.523660 42 H 3.390745 7.983881 4.873757 6.933489 6.066398 43 H 2.136478 7.999742 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644547 2.557508 45 H 4.109064 4.601945 3.786094 2.558159 3.022570 46 H 4.247107 7.425424 6.268185 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875614 2.512435 48 H 3.062673 7.887869 5.748527 3.742693 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087245 7.326267 5.427380 42 H 11.096039 12.249673 13.922761 11.569309 9.486828 43 H 9.734049 11.176896 13.144236 11.544609 9.236353 44 H 6.031459 7.107700 9.061890 8.306687 6.113732 45 H 4.832179 5.528408 7.345202 6.678914 4.606640 46 H 5.807445 6.876695 8.453532 6.377390 4.041543 47 H 5.372298 6.965104 8.864928 7.545355 5.158024 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994778 4.537597 0.000000 45 H 4.566661 7.201651 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054791 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845083351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2820 2742. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3594 1032. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000617 0.000000272 2 9 0.000000231 0.000001084 0.000000612 3 9 -0.000000392 0.000000430 -0.000000059 4 8 -0.000000137 0.000000041 -0.000000283 5 7 0.000000695 -0.000000118 0.000000193 6 7 0.000000714 -0.000000542 0.000000386 7 7 0.000000787 -0.000000456 0.000000281 8 7 -0.000000224 0.000000019 -0.000000126 9 7 -0.000000458 -0.000001977 -0.000001128 10 6 0.000000831 -0.000000826 0.000000319 11 6 0.000000848 0.000000055 0.000000681 12 6 0.000000499 0.000000102 0.000000340 13 6 0.000000096 0.000000394 0.000000193 14 6 -0.000000187 0.000000562 0.000000155 15 6 -0.000000548 0.000000786 -0.000000020 16 6 -0.000000086 0.000000354 0.000000052 17 6 -0.000000041 0.000000231 -0.000000008 18 6 -0.000000133 -0.000000093 -0.000000066 19 6 -0.000000329 -0.000001696 -0.000000891 20 6 -0.000000201 -0.000000486 -0.000000329 21 6 -0.000000063 -0.000000663 -0.000000385 22 6 -0.000000077 -0.000001074 -0.000000552 23 6 -0.000000379 -0.000001248 -0.000000712 24 6 -0.000000494 -0.000001087 -0.000000774 25 6 -0.000000378 -0.000000747 -0.000000519 26 6 0.000000063 0.000000501 0.000000314 27 6 -0.000000141 0.000000360 0.000000030 28 6 -0.000000207 0.000000583 0.000000088 29 6 -0.000000041 0.000000935 0.000000358 30 6 0.000000133 0.000001079 0.000000495 31 6 0.000000126 0.000000927 0.000000385 32 1 0.000000946 -0.000001041 0.000000185 33 1 0.000000881 0.000000188 0.000000701 34 1 -0.000000136 -0.000000187 -0.000000068 35 1 -0.000000040 0.000000881 0.000000349 36 1 0.000000017 0.000000173 0.000000076 37 1 0.000000070 -0.000000494 -0.000000156 38 1 -0.000000026 -0.000001188 -0.000000506 39 1 -0.000000586 -0.000001278 -0.000000898 40 1 -0.000000491 -0.000000581 -0.000000578 41 1 -0.000000258 0.000000089 -0.000000122 42 1 -0.000000084 0.000001060 0.000000403 43 1 0.000000224 0.000001353 0.000000715 44 1 0.000000578 0.000000436 0.000000563 45 1 0.000000473 0.000000069 0.000000376 46 1 -0.000000704 0.000000528 -0.000000263 47 1 -0.000000710 0.000000969 -0.000000072 48 1 -0.000000596 0.000000976 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000040 Search for a local minimum. Step number 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= 8.46D-11 DEPred=-1.38D-11 R=-6.13D+00 Trust test=-6.13D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.26296390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 -0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 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-0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.278874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979011 6.698544 2 9 0 -1.994852 10.816556 2.790160 3 9 0 2.389858 9.347517 -0.042765 4 8 0 1.083862 8.428605 4.478996 5 7 0 1.111217 11.213435 5.091373 6 7 0 2.123745 10.940272 5.942234 7 7 0 2.684206 12.647514 4.567203 8 7 0 -0.489079 7.380161 6.492151 9 7 0 3.766016 4.200576 11.973165 10 6 0 3.039603 11.825023 5.587922 11 6 0 1.462962 12.228916 4.281326 12 6 0 -0.109881 10.438920 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343990 4.379154 15 6 0 -1.368975 7.118752 3.455543 16 6 0 -1.474969 7.895319 5.809770 17 6 0 -2.183589 7.277627 8.053904 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981155 4.682665 11.262831 20 6 0 0.123824 6.434240 8.682000 21 6 0 -0.110428 6.363699 10.063709 22 6 0 0.820133 5.787982 10.913045 23 6 0 2.016448 5.274524 10.390344 24 6 0 2.266070 5.346410 9.012743 25 6 0 1.325719 5.921530 8.172207 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187495 9.285901 1.973627 28 6 0 1.301716 9.710970 0.658689 29 6 0 0.337331 10.494434 0.043746 30 6 0 -0.781225 10.861124 0.785600 31 6 0 -0.893294 10.436209 2.099749 32 1 0 3.996167 11.881748 6.090247 33 1 0 0.807132 12.628784 3.520618 34 1 0 0.900369 7.982359 5.329519 35 1 0 -2.211013 8.978547 4.143418 36 1 0 -2.733786 7.069903 8.960448 37 1 0 -1.020519 6.777268 10.485575 38 1 0 0.631007 5.740862 11.980034 39 1 0 3.191128 4.949417 8.608504 40 1 0 1.514298 5.970394 7.105661 41 1 0 1.960588 8.673586 2.420558 42 1 0 0.460212 10.807774 -0.986852 43 1 0 -1.568147 11.472149 0.357354 44 1 0 -0.941388 11.088181 4.835032 45 1 0 -0.252759 10.114977 6.145854 46 1 0 -0.488801 6.497080 3.635189 47 1 0 -2.263934 6.518199 3.637243 48 1 0 -1.370864 7.426653 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926372 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446424 3.885969 5.610343 2.851497 0.000000 6 N 5.936392 5.187843 6.199024 3.087215 1.350480 7 N 7.632555 5.329528 5.677008 4.513100 2.192174 8 N 2.556075 5.270759 7.407016 2.761552 4.383733 9 N 9.349359 12.699857 13.144101 9.012921 10.177780 10 C 7.217040 5.847239 6.185858 4.073118 2.083091 11 C 6.596610 4.021792 5.278197 3.824284 1.345771 12 C 4.088687 3.015638 5.833345 2.422624 1.446184 13 C 4.036795 2.886379 4.882564 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715611 3.808965 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345601 9.526643 4.978047 5.926460 18 C 2.543279 6.358553 8.776419 4.073326 5.346278 19 C 8.189045 11.583239 12.244468 7.978234 9.177938 20 C 3.982949 7.642465 9.473311 4.750201 6.058735 21 C 4.699424 8.734043 10.830301 6.072823 7.052410 22 C 6.073968 9.959516 11.626010 6.959844 7.963174 23 C 6.764815 10.225823 11.206180 6.764760 8.010569 24 C 6.297195 9.316570 9.900828 5.608244 7.150721 25 C 4.981851 7.997118 8.964125 4.470316 6.127138 26 C 5.267683 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684270 29 C 7.843590 3.617407 2.352822 4.949385 5.156976 30 C 6.931105 2.343744 3.610120 4.799674 4.716475 31 C 5.610746 1.354533 4.068748 3.687877 3.684014 32 H 8.004072 6.922247 6.827619 4.796024 3.125272 33 H 6.778776 3.415970 5.096021 4.317009 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246694 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256437 10.606464 6.041847 6.850011 37 H 4.423625 8.745546 11.361461 6.575281 7.302143 38 H 6.770361 10.821811 12.674747 7.980891 8.810977 39 H 7.122468 9.755554 9.738058 5.796391 7.478915 40 H 4.926279 7.377192 7.954342 3.623181 5.631102 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126434 43 H 7.373269 2.555470 4.509984 5.769250 5.445811 44 H 4.151668 2.316261 6.157923 3.361807 2.072339 45 H 3.496624 3.845489 6.772845 2.721915 2.044254 46 H 4.208794 4.651897 5.471655 2.629842 5.188886 47 H 3.463760 4.389286 6.573072 3.945369 5.962498 48 H 4.611297 3.468072 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450129 6.443614 0.000000 9 N 9.191990 11.285803 7.632634 0.000000 10 C 1.321785 1.358185 5.746826 9.971519 0.000000 11 C 2.203600 1.322266 5.675264 11.354412 2.087132 12 C 2.434560 3.603242 3.376420 10.049538 3.473545 13 C 3.298534 4.421954 2.970837 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733075 15 C 5.743409 6.944873 3.172308 10.365026 6.792023 16 C 4.715934 6.436309 1.304995 8.894183 5.989420 17 C 6.035499 8.042898 2.306719 7.760582 7.351300 18 C 5.249693 7.376251 1.378657 6.862565 6.556951 19 C 8.258423 10.409536 6.486787 1.163181 9.122570 20 C 5.640065 7.879841 2.462896 5.393198 6.865539 21 C 6.551573 8.803857 3.732640 4.832384 7.731844 22 C 7.276982 9.528781 4.877846 3.510262 8.350380 23 C 7.204020 9.418910 5.089920 2.592233 8.186522 24 C 6.382756 8.558258 4.252102 3.510965 7.368865 25 C 5.549540 7.751155 2.871182 4.833634 6.668370 26 C 4.025738 4.383102 4.427475 11.346582 4.661251 27 C 4.400381 4.501913 5.182645 11.510867 4.789632 28 C 5.486599 5.080458 6.532143 12.823985 5.637979 29 C 6.179176 5.532200 7.208577 13.916881 6.309566 30 C 5.919121 5.431475 6.690827 13.791371 6.212095 31 C 4.911344 4.876136 5.366191 12.572853 5.437263 32 H 2.101011 2.151116 6.367357 9.677918 1.081925 33 H 3.232455 2.149208 6.169133 12.297773 3.147015 34 H 3.259036 5.052412 1.909168 8.164058 4.405582 35 H 5.086672 6.132216 3.322114 10.948006 6.144752 36 H 6.905431 8.931124 3.350740 7.717313 8.204700 37 H 6.918016 9.122056 4.073493 5.635883 8.121048 38 H 8.106612 10.337676 5.835989 3.492965 9.147538 39 H 6.643692 8.709178 4.891972 3.494596 7.511380 40 H 5.140494 7.238535 2.525343 5.647573 6.237528 41 H 4.191264 4.574255 4.924600 10.701387 4.596523 42 H 7.127211 6.259258 8.281616 14.917957 7.135524 43 H 6.715940 6.098099 7.452817 14.705650 6.979593 44 H 3.262333 3.955779 4.086567 10.979604 4.118018 45 H 2.523955 4.187081 2.766764 9.224329 3.751692 46 H 5.647107 6.983156 2.990328 9.638425 6.682049 47 H 6.642247 7.932050 3.470388 10.546055 7.752098 48 H 6.087270 6.954634 4.179377 11.327151 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900471 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969517 2.522640 1.504326 2.481264 17 C 7.214218 4.789516 4.817901 3.915590 4.672661 18 C 6.679914 4.387726 4.270431 3.670836 4.346816 19 C 10.391931 8.972296 8.928729 8.920189 9.263471 20 C 7.398479 5.368948 5.283189 4.933638 5.478399 21 C 8.385241 6.411791 6.528674 6.146393 6.769188 22 C 9.267068 7.491981 7.595338 7.344705 7.885269 23 C 9.273080 7.683512 7.629576 7.543539 7.934338 24 C 8.390481 6.839748 6.598444 6.599148 6.872933 25 C 7.412213 5.641176 5.343158 5.237149 5.562520 26 C 3.318751 2.518393 1.525001 2.538000 2.998040 27 C 3.750026 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729557 3.809677 4.770186 4.655597 29 C 4.715141 5.089838 4.354474 5.125941 5.093827 30 C 4.373480 4.400057 3.851707 4.424454 4.634587 31 C 3.677637 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220392 6.637050 7.642809 33 H 1.081057 2.859019 3.599930 4.874422 5.924536 34 H 4.410040 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131560 5.747471 5.877197 4.951753 5.671778 37 H 8.624433 6.564688 6.820884 6.312933 7.046941 38 H 10.102331 8.352764 8.556909 8.275473 8.863716 39 H 8.643039 7.296965 6.939637 7.074879 7.214815 40 H 6.866483 5.154999 4.627424 4.613631 4.791174 41 H 4.043570 3.828277 2.726058 3.862698 3.817681 42 H 5.547869 6.138120 5.438361 6.176545 6.057201 43 H 5.015763 5.080938 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089402 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161827 3.764071 2.486884 3.718497 1.402609 26 C 3.865302 6.247971 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224130 7.968029 12.731898 9.097777 31 C 4.534172 6.862468 6.616148 11.492463 7.770220 32 H 6.775220 7.952563 7.069774 8.922594 7.168513 33 H 5.731831 7.624302 7.225369 11.305267 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829049 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883513 4.634031 2.675948 3.408586 40 H 3.784229 4.035144 2.687722 4.592601 2.152538 41 H 4.888303 7.131444 6.270167 9.754733 6.898843 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380708 5.140479 5.009549 9.886030 6.131314 45 H 2.556097 3.926743 3.539922 8.133368 4.485719 46 H 2.767021 4.796520 4.187921 8.574009 5.084247 47 H 2.690502 4.482197 4.395347 9.435558 5.581937 48 H 3.436352 5.706918 5.403329 10.241738 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077972 9.032041 7.923386 6.713093 27 C 8.699041 9.606435 9.360526 8.138309 7.054112 28 C 10.082301 10.989704 10.719049 9.474681 8.415069 29 C 10.847264 11.854344 11.709782 10.519748 9.378713 30 C 10.332478 11.439679 11.458105 10.362623 9.132402 31 C 8.979024 10.110194 10.190366 9.147519 7.885499 32 H 7.943638 8.395270 8.128071 7.365111 6.854929 33 H 9.105232 10.071977 10.136110 9.237148 8.178843 34 H 5.104344 5.999791 5.847218 4.730698 3.536781 35 H 6.804391 8.074367 8.403291 7.546325 6.171302 36 H 2.932220 4.252799 5.275672 5.288830 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248785 9.041553 8.664539 7.390556 6.407678 42 H 11.924359 12.920349 12.746738 11.536010 10.416950 43 H 11.065014 12.224412 12.325614 11.275710 10.012780 44 H 7.095794 8.254533 8.567899 7.791597 6.555211 45 H 5.426042 6.526875 6.826052 6.107600 4.917590 46 H 6.441027 7.428547 7.307738 6.150726 4.920190 47 H 6.779449 7.936119 8.091525 7.126712 5.814423 48 H 7.832110 8.935127 8.935179 7.822337 6.540122 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629884 5.619041 6.440044 7.202214 7.211409 33 H 3.172095 3.703070 4.116903 4.106678 3.623233 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033282 9.220302 37 H 8.340926 9.144497 10.515088 11.166597 10.527329 38 H 10.056273 10.630389 12.016009 12.851369 12.390595 39 H 8.145714 8.175649 9.457369 10.594643 10.579494 40 H 5.894206 6.118591 7.456578 8.468934 8.314555 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936605 4.994405 4.058953 45 H 3.462984 4.491011 5.717395 6.142306 5.437677 46 H 3.324187 3.653530 4.732293 5.436893 5.220206 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666446 3.192166 3.926551 4.232582 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474602 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036655 4.986990 0.000000 35 H 2.835091 7.123749 4.777165 3.475619 0.000000 36 H 7.860573 8.756949 8.545817 5.217595 5.207686 37 H 9.150197 8.398914 9.278533 5.632670 6.818054 38 H 11.044900 9.150103 10.910372 7.023263 8.942720 39 H 9.441996 7.419361 9.515392 5.019767 8.084183 40 H 7.127353 6.491136 7.595181 2.753106 5.630436 41 H 3.369629 5.282282 4.264292 3.172367 4.523660 42 H 3.390745 7.983841 4.873779 6.933488 6.066398 43 H 2.136478 7.999714 4.121407 6.557029 4.578821 44 H 2.812321 5.156042 2.675531 3.644546 2.557504 45 H 4.109068 4.601950 3.786088 2.558157 3.022579 46 H 4.247109 7.425422 6.268203 2.646999 3.063004 47 H 4.426437 8.600799 6.839905 3.875613 2.512435 48 H 3.062675 7.887859 5.748540 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312343 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302771 4.960081 4.306718 0.000000 40 H 4.763966 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804971 10.087232 7.326277 5.427394 42 H 11.096039 12.249658 13.922748 11.569318 9.486839 43 H 9.734048 11.176881 13.144224 11.544618 9.236364 44 H 6.031442 7.107662 9.061860 8.306696 6.113746 45 H 4.832173 5.528375 7.345174 6.678923 4.606657 46 H 5.807449 6.876701 8.453537 6.377382 4.041532 47 H 5.372304 6.965117 8.864937 7.545344 5.158008 48 H 6.703054 8.112083 9.924217 8.087376 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994785 4.537605 0.000000 45 H 4.566656 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391086 6.054792 4.766830 4.410027 47 H 4.896182 6.870494 5.981924 4.905972 4.824393 48 H 3.557189 5.128729 4.539437 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845122779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000017 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2962. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2962. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2797 368. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000639 0.000000241 2 9 0.000000374 0.000001025 0.000000659 3 9 -0.000000332 0.000000410 -0.000000086 4 8 -0.000000124 -0.000000087 0.000000074 5 7 0.000000584 -0.000000199 0.000000551 6 7 0.000000626 -0.000000493 0.000000077 7 7 0.000001151 -0.000000417 0.000000606 8 7 -0.000000174 0.000000053 -0.000000112 9 7 -0.000000408 -0.000002003 -0.000001076 10 6 0.000000863 -0.000000645 0.000000272 11 6 0.000000806 -0.000000217 0.000000423 12 6 0.000000435 0.000000221 0.000000401 13 6 0.000000011 0.000000268 0.000000128 14 6 -0.000000134 0.000000657 0.000000144 15 6 -0.000000579 0.000000775 -0.000000102 16 6 -0.000000116 0.000000434 0.000000101 17 6 -0.000000073 0.000000169 0.000000103 18 6 -0.000000154 -0.000000085 -0.000000191 19 6 -0.000000429 -0.000001642 -0.000000980 20 6 -0.000000200 -0.000000511 -0.000000328 21 6 -0.000000088 -0.000000687 -0.000000274 22 6 -0.000000156 -0.000001059 -0.000000500 23 6 -0.000000266 -0.000001300 -0.000000732 24 6 -0.000000401 -0.000001115 -0.000000707 25 6 -0.000000377 -0.000000698 -0.000000578 26 6 -0.000000054 0.000000566 0.000000132 27 6 -0.000000183 0.000000396 0.000000041 28 6 -0.000000193 0.000000569 0.000000123 29 6 -0.000000072 0.000000926 0.000000316 30 6 0.000000096 0.000001091 0.000000535 31 6 0.000000148 0.000000859 0.000000512 32 1 0.000000889 -0.000001038 0.000000191 33 1 0.000000808 0.000000242 0.000000597 34 1 -0.000000170 -0.000000063 -0.000000223 35 1 -0.000000002 0.000000878 0.000000330 36 1 -0.000000021 0.000000190 0.000000061 37 1 0.000000079 -0.000000533 -0.000000164 38 1 -0.000000042 -0.000001200 -0.000000512 39 1 -0.000000587 -0.000001258 -0.000000916 40 1 -0.000000475 -0.000000580 -0.000000549 41 1 -0.000000295 0.000000123 -0.000000163 42 1 -0.000000087 0.000001083 0.000000359 43 1 0.000000223 0.000001367 0.000000694 44 1 0.000000594 0.000000435 0.000000572 45 1 0.000000475 0.000000006 0.000000302 46 1 -0.000000709 0.000000520 -0.000000261 47 1 -0.000000695 0.000000980 -0.000000076 48 1 -0.000000597 0.000000944 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002003 RMS 0.000000585 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 0.000000038 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= -6.14D-11 DEPred=-7.28D-12 R= 8.43D+00 Trust test= 8.43D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.02201224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 -0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00000 -0.00000 3.11677 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11409 -0.00000 0.00000 0.00000 0.00000 -3.11409 D13 0.03886 -0.00000 0.00000 0.00000 0.00000 0.03886 D14 -1.55658 -0.00000 0.00000 -0.00001 -0.00001 -1.55659 D15 2.58039 -0.00000 0.00000 -0.00001 -0.00001 2.58038 D16 0.54179 -0.00000 0.00000 -0.00002 -0.00002 0.54177 D17 1.55218 -0.00000 0.00000 -0.00002 -0.00002 1.55216 D18 -0.59404 -0.00000 0.00000 -0.00002 -0.00002 -0.59406 D19 -2.63264 -0.00000 0.00000 -0.00002 -0.00002 -2.63266 D20 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 -0.00000 0.00000 -0.00000 -0.00000 3.13177 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D27 -3.12397 0.00000 0.00000 0.00000 0.00000 -3.12397 D28 0.01389 -0.00000 0.00000 -0.00000 -0.00000 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0.01315 -0.00000 0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.598103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979011 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347511 -0.042773 4 8 0 1.083860 8.428609 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940274 5.942254 7 7 0 2.684230 12.647491 4.567207 8 7 0 -0.489078 7.380167 6.492152 9 7 0 3.766020 4.200583 11.973165 10 6 0 3.039605 11.825012 5.587943 11 6 0 1.462987 12.228898 4.281318 12 6 0 -0.109882 10.438926 5.113590 13 6 0 -0.053387 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118756 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981159 4.682670 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363679 10.063707 22 6 0 0.820125 5.787962 10.913042 23 6 0 2.016451 5.274528 10.390344 24 6 0 2.266083 5.346436 9.012746 25 6 0 1.325731 5.921555 8.172210 26 6 0 0.070943 9.646302 2.730032 27 6 0 1.187490 9.285899 1.973621 28 6 0 1.301708 9.710966 0.658683 29 6 0 0.337322 10.494431 0.043741 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436210 2.099747 32 1 0 3.996161 11.881738 6.090282 33 1 0 0.807171 12.628760 3.520594 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069900 8.960446 37 1 0 -1.020537 6.777228 10.485571 38 1 0 0.630991 5.740825 11.980029 39 1 0 3.191150 4.949462 8.608509 40 1 0 1.514318 5.970436 7.105666 41 1 0 1.960583 8.673584 2.420552 42 1 0 0.460202 10.807769 -0.986858 43 1 0 -1.568154 11.472147 0.357352 44 1 0 -0.941384 11.088191 4.835021 45 1 0 -0.252768 10.114985 6.145849 46 1 0 -0.488806 6.497082 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370871 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446426 3.885975 5.610349 2.851490 0.000000 6 N 5.936382 5.187849 6.199053 3.087219 1.350480 7 N 7.632558 5.329544 5.677010 4.513084 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177773 10 C 7.217034 5.847251 6.185884 4.073113 2.083091 11 C 6.596619 4.021805 5.278184 3.824265 1.345771 12 C 4.088692 3.015635 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808963 5.597710 2.963037 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345603 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978234 9.177931 20 C 3.982950 7.642466 9.473314 4.750202 6.058731 21 C 4.699424 8.734051 10.830310 6.072831 7.052422 22 C 6.073968 9.959523 11.626018 6.959851 7.963183 23 C 6.764815 10.225824 11.206183 6.764761 8.010563 24 C 6.297196 9.316565 9.900825 5.608237 7.150700 25 C 4.981853 7.997112 8.964121 4.470308 6.127115 26 C 5.267685 2.375001 3.626988 2.359588 3.018943 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035678 4.684277 29 C 7.843591 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687878 3.684021 32 H 8.004060 6.922259 6.827657 4.796023 3.125272 33 H 6.778794 3.415985 5.095983 4.316985 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361475 6.575294 7.302169 38 H 6.770360 10.821822 12.674760 7.980901 8.810995 39 H 7.122470 9.755544 9.738049 5.796379 7.478882 40 H 4.926281 7.377180 7.954330 3.623163 5.631064 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151683 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721918 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191976 11.285777 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971493 0.000000 11 C 2.203600 1.322266 5.675256 11.354397 2.087132 12 C 2.434560 3.603242 3.376422 10.049543 3.473545 13 C 3.298539 4.421950 2.970838 10.012510 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944870 3.172309 10.365028 6.792024 16 C 4.715925 6.436303 1.304995 8.894184 5.989410 17 C 6.035487 8.042896 2.306719 7.760583 7.351289 18 C 5.249680 7.376242 1.378657 6.862566 6.556936 19 C 8.258409 10.409512 6.486788 1.163181 9.122545 20 C 5.640051 7.879827 2.462897 5.393198 6.865520 21 C 6.551574 8.803861 3.732642 4.832384 7.731842 22 C 7.276981 9.528780 4.877847 3.510261 8.350374 23 C 7.204005 9.418888 5.089921 2.592233 8.186498 24 C 6.382726 8.558216 4.252101 3.510965 7.368823 25 C 5.549509 7.751116 2.871180 4.833634 6.668329 26 C 4.025754 4.383106 4.427476 11.346584 4.661265 27 C 4.400404 4.501913 5.182645 11.510870 4.789650 28 C 5.486625 5.080464 6.532144 12.823988 5.638004 29 C 6.179200 5.532214 7.208577 13.916884 6.309593 30 C 5.919139 5.431492 6.690828 13.791373 6.212117 31 C 4.911358 4.876149 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367339 9.677883 1.081925 33 H 3.232455 2.149209 6.169129 12.297761 3.147015 34 H 3.259032 5.052394 1.909166 8.164060 4.405571 35 H 5.086670 6.132220 3.322114 10.948007 6.144753 36 H 6.905418 8.931124 3.350740 7.717315 8.204689 37 H 6.918029 9.122079 4.073497 5.635882 8.121061 38 H 8.106620 10.337687 5.835991 3.492965 9.147542 39 H 6.643652 8.709119 4.891970 3.494597 7.511323 40 H 5.140448 7.238477 2.525339 5.647573 6.237471 41 H 4.191287 4.574247 4.924601 10.701391 4.596538 42 H 7.127236 6.259275 8.281617 14.917961 7.135553 43 H 6.715957 6.098121 7.452817 14.705652 6.979616 44 H 3.262331 3.955783 4.086576 10.979613 4.118018 45 H 2.523949 4.187082 2.766766 9.224339 3.751689 46 H 5.647111 6.983147 2.990330 9.638428 6.682048 47 H 6.642247 7.932047 3.470389 10.546056 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798781 2.543996 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391917 8.972301 8.928732 8.920191 9.263473 20 C 7.398473 5.368954 5.283192 4.933639 5.478399 21 C 8.385254 6.411809 6.528684 6.146396 6.769185 22 C 9.267076 7.491997 7.595347 7.344708 7.885268 23 C 9.273068 7.683517 7.629579 7.543540 7.934340 24 C 8.390450 6.839742 6.598440 6.599147 6.872938 25 C 7.412183 5.641169 5.343153 5.237148 5.562525 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750014 3.587764 2.534549 3.622800 3.664443 28 C 4.414689 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642812 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410023 2.664942 1.923682 2.471600 3.067171 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951753 5.671774 37 H 8.624462 6.564716 6.820900 6.312938 7.046937 38 H 10.102350 8.352786 8.556921 8.275477 8.863713 39 H 8.642993 7.296951 6.939627 7.074877 7.214822 40 H 6.866435 5.154978 4.627410 4.613628 4.791182 41 H 4.043552 3.828278 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099686 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732535 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429053 2.800966 24 C 5.545390 4.944537 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127007 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616149 11.492465 7.770222 32 H 6.775208 7.952546 7.069754 8.922560 7.168487 33 H 5.731834 7.624316 7.225373 11.305256 8.091918 34 H 2.424962 4.174891 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675949 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671809 13.628013 9.876389 44 H 3.380717 5.140495 5.009562 9.886040 6.131326 45 H 2.556095 3.926749 3.539929 8.133378 4.485728 46 H 2.767021 4.796517 4.187920 8.574011 5.084247 47 H 2.690501 4.482191 4.395345 9.435559 5.581936 48 H 3.436352 5.706916 5.403329 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360529 8.138304 7.054107 28 C 10.082310 10.989712 10.719052 9.474677 8.415065 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439687 11.458108 10.362618 9.132397 31 C 8.979033 10.110202 10.190368 9.147515 7.885493 32 H 7.943628 8.395256 8.128038 7.365061 6.854882 33 H 9.105250 10.071990 10.136102 9.237120 8.178817 34 H 5.104351 5.999798 5.847220 4.730693 3.536774 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291817 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664542 7.390552 6.407673 42 H 11.924368 12.920357 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325616 11.275706 10.012775 44 H 7.095818 8.254555 8.567910 7.791596 6.555209 45 H 5.426064 6.526895 6.826062 6.107599 4.917586 46 H 6.441024 7.428546 7.307740 6.150732 4.920196 47 H 6.779442 7.936114 8.091526 7.126719 5.814431 48 H 7.832109 8.935126 8.935181 7.822342 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619066 6.440077 7.202249 7.211437 33 H 3.172077 3.703037 4.116871 4.106656 3.623227 34 H 3.195930 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340941 9.144512 10.515103 11.166611 10.527343 38 H 10.056285 10.630402 12.016022 12.851381 12.390606 39 H 8.145704 8.175639 9.457360 10.594634 10.579485 40 H 5.894193 6.118578 7.456566 8.468922 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653529 4.732291 5.436891 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666445 3.192164 3.926549 4.232580 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474622 0.000000 33 H 3.117319 4.163051 0.000000 34 H 4.435089 5.036646 4.986971 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860575 8.756930 8.545836 5.217595 5.207686 37 H 9.150212 8.398919 9.278570 5.632681 6.818060 38 H 11.044911 9.150099 10.910396 7.023272 8.942724 39 H 9.441986 7.419296 9.515349 5.019758 8.084180 40 H 7.127340 6.491074 7.595136 2.753089 5.630433 41 H 3.369629 5.282305 4.264255 3.172370 4.523660 42 H 3.390745 7.983879 4.873758 6.933489 6.066398 43 H 2.136478 7.999741 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675541 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022570 46 H 4.247107 7.425424 6.268186 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887868 5.748528 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312334 0.000000 38 H 4.712330 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087244 7.326268 5.427381 42 H 11.096040 12.249673 13.922761 11.569309 9.486828 43 H 9.734050 11.176895 13.144236 11.544609 9.236353 44 H 6.031459 7.107698 9.061888 8.306686 6.113732 45 H 4.832179 5.528406 7.345200 6.678914 4.606640 46 H 5.807445 6.876696 8.453533 6.377390 4.041543 47 H 5.372298 6.965105 8.864928 7.545355 5.158024 48 H 6.703051 8.112080 9.924216 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994778 4.537597 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845145735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000016 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2748 2603. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 3.70D-15 for 1616 1397. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000041 0.000000617 0.000000268 2 9 0.000000249 0.000001076 0.000000608 3 9 -0.000000383 0.000000426 -0.000000062 4 8 -0.000000123 0.000000034 -0.000000257 5 7 0.000000671 -0.000000155 0.000000270 6 7 0.000000699 -0.000000566 0.000000343 7 7 0.000000872 -0.000000508 0.000000426 8 7 -0.000000183 0.000000029 -0.000000162 9 7 -0.000000411 -0.000002004 -0.000001086 10 6 0.000000864 -0.000000713 0.000000231 11 6 0.000000821 0.000000052 0.000000600 12 6 0.000000469 0.000000151 0.000000343 13 6 0.000000065 0.000000366 0.000000186 14 6 -0.000000188 0.000000571 0.000000150 15 6 -0.000000554 0.000000779 -0.000000025 16 6 -0.000000118 0.000000369 0.000000061 17 6 -0.000000072 0.000000237 -0.000000002 18 6 -0.000000159 -0.000000088 -0.000000076 19 6 -0.000000542 -0.000001570 -0.000001079 20 6 -0.000000187 -0.000000494 -0.000000328 21 6 -0.000000065 -0.000000672 -0.000000311 22 6 0.000000024 -0.000001119 -0.000000584 23 6 -0.000000286 -0.000001300 -0.000000655 24 6 -0.000000493 -0.000001106 -0.000000630 25 6 -0.000000331 -0.000000764 -0.000000538 26 6 0.000000059 0.000000510 0.000000292 27 6 -0.000000151 0.000000365 0.000000041 28 6 -0.000000203 0.000000583 0.000000095 29 6 -0.000000050 0.000000932 0.000000361 30 6 0.000000133 0.000001078 0.000000499 31 6 0.000000125 0.000000922 0.000000408 32 1 0.000000932 -0.000001056 0.000000189 33 1 0.000000854 0.000000199 0.000000685 34 1 -0.000000134 -0.000000179 -0.000000086 35 1 -0.000000038 0.000000874 0.000000353 36 1 0.000000012 0.000000176 0.000000077 37 1 0.000000067 -0.000000487 -0.000000160 38 1 -0.000000039 -0.000001171 -0.000000526 39 1 -0.000000612 -0.000001272 -0.000000915 40 1 -0.000000498 -0.000000585 -0.000000585 41 1 -0.000000259 0.000000089 -0.000000124 42 1 -0.000000084 0.000001064 0.000000396 43 1 0.000000223 0.000001355 0.000000712 44 1 0.000000591 0.000000425 0.000000572 45 1 0.000000480 0.000000057 0.000000369 46 1 -0.000000704 0.000000526 -0.000000264 47 1 -0.000000704 0.000000973 -0.000000073 48 1 -0.000000596 0.000000974 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002004 RMS 0.000000586 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 0.000000041 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 1.82D-11 DEPred=-6.60D-12 R=-2.76D+00 Trust test=-2.76D+00 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.84857300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11187 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 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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 0.000021 0.000004 NO Predicted change in Energy=-1.046799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979011 6.698543 2 9 0 -1.994852 10.816555 2.790161 3 9 0 2.389860 9.347520 -0.042764 4 8 0 1.083862 8.428604 4.478996 5 7 0 1.111216 11.213435 5.091373 6 7 0 2.123747 10.940270 5.942231 7 7 0 2.684201 12.647518 4.567205 8 7 0 -0.489079 7.380159 6.492150 9 7 0 3.766015 4.200577 11.973165 10 6 0 3.039602 11.825023 5.587920 11 6 0 1.462957 12.228919 4.281330 12 6 0 -0.109882 10.438919 5.113596 13 6 0 -0.053385 9.196317 4.181822 14 6 0 -1.352371 8.343989 4.379153 15 6 0 -1.368973 7.118750 3.455542 16 6 0 -1.474969 7.895317 5.809769 17 6 0 -2.183589 7.277627 8.053904 18 6 0 -0.863878 7.030631 7.772013 19 6 0 2.981155 4.682665 11.262832 20 6 0 0.123824 6.434239 8.682000 21 6 0 -0.110424 6.363707 10.063710 22 6 0 0.820136 5.787989 10.913046 23 6 0 2.016448 5.274524 10.390344 24 6 0 2.266066 5.346402 9.012742 25 6 0 1.325715 5.921522 8.172206 26 6 0 0.070947 9.646302 2.730035 27 6 0 1.187496 9.285902 1.973627 28 6 0 1.301718 9.710972 0.658689 29 6 0 0.337332 10.494436 0.043747 30 6 0 -0.781224 10.861125 0.785601 31 6 0 -0.893294 10.436209 2.099750 32 1 0 3.996167 11.881747 6.090242 33 1 0 0.807124 12.628790 3.520625 34 1 0 0.900370 7.982358 5.329518 35 1 0 -2.211013 8.978545 4.143416 36 1 0 -2.733785 7.069904 8.960447 37 1 0 -1.020512 6.777282 10.485576 38 1 0 0.631013 5.740876 11.980036 39 1 0 3.191121 4.949403 8.608503 40 1 0 1.514291 5.970380 7.105659 41 1 0 1.960589 8.673587 2.420558 42 1 0 0.460214 10.807777 -0.986851 43 1 0 -1.568146 11.472150 0.357355 44 1 0 -0.941389 11.088178 4.835033 45 1 0 -0.252759 10.114974 6.145855 46 1 0 -0.488799 6.497078 3.635188 47 1 0 -2.263932 6.518197 3.637241 48 1 0 -1.370862 7.426652 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926371 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446422 3.885968 5.610342 2.851498 0.000000 6 N 5.936392 5.187842 6.199019 3.087213 1.350480 7 N 7.632553 5.329526 5.677010 4.513103 2.192174 8 N 2.556075 5.270758 7.407016 2.761552 4.383734 9 N 9.349359 12.699856 13.144101 9.012920 10.177780 10 C 7.217040 5.847237 6.185854 4.073118 2.083091 11 C 6.596607 4.021790 5.278201 3.824288 1.345771 12 C 4.088685 3.015638 5.833344 2.422624 1.446184 13 C 4.036795 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715612 3.808965 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162258 2.933082 4.267828 17 C 1.714705 6.345599 9.526643 4.978047 5.926459 18 C 2.543279 6.358552 8.776419 4.073326 5.346277 19 C 8.189045 11.583238 12.244468 7.978233 9.177937 20 C 3.982949 7.642464 9.473312 4.750201 6.058734 21 C 4.699425 8.734040 10.830299 6.072821 7.052404 22 C 6.073968 9.959513 11.626008 6.959842 7.963169 23 C 6.764814 10.225822 11.206181 6.764760 8.010568 24 C 6.297194 9.316572 9.900831 5.608246 7.150726 25 C 4.981851 7.997120 8.964128 4.470319 6.127143 26 C 5.267683 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666271 28 C 7.595265 4.078340 1.344689 4.035675 4.684269 29 C 7.843590 3.617407 2.352822 4.949385 5.156975 30 C 6.931105 2.343744 3.610120 4.799674 4.716474 31 C 5.610745 1.354533 4.068748 3.687877 3.684013 32 H 8.004073 6.922245 6.827613 4.796023 3.125272 33 H 6.778772 3.415969 5.096030 4.317015 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246695 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256436 10.606465 6.041846 6.850009 37 H 4.423625 8.745541 11.361457 6.575277 7.302133 38 H 6.770361 10.821807 12.674744 7.980887 8.810969 39 H 7.122468 9.755557 9.738063 5.796396 7.478924 40 H 4.926278 7.377196 7.954348 3.623188 5.631114 41 H 6.561191 4.513805 2.589675 2.250740 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126432 43 H 7.373268 2.555470 4.509985 5.769250 5.445810 44 H 4.151665 2.316261 6.157923 3.361807 2.072339 45 H 3.496623 3.845489 6.772845 2.721915 2.044254 46 H 4.208795 4.651897 5.471657 2.629841 5.188887 47 H 3.463762 4.389286 6.573073 3.945369 5.962498 48 H 4.611298 3.468073 4.882078 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450130 6.443616 0.000000 9 N 9.191990 11.285805 7.632634 0.000000 10 C 1.321785 1.358185 5.746828 9.971520 0.000000 11 C 2.203600 1.322266 5.675265 11.354413 2.087132 12 C 2.434560 3.603242 3.376420 10.049536 3.473545 13 C 3.298532 4.421955 2.970837 10.012506 4.295785 14 C 4.611647 5.903359 2.477700 10.051605 5.733075 15 C 5.743407 6.944875 3.172308 10.365025 6.792023 16 C 4.715935 6.436309 1.304995 8.894183 5.989420 17 C 6.035500 8.042896 2.306719 7.760582 7.351300 18 C 5.249694 7.376252 1.378657 6.862565 6.556952 19 C 8.258423 10.409538 6.486787 1.163181 9.122572 20 C 5.640065 7.879841 2.462896 5.393197 6.865540 21 C 6.551568 8.803850 3.732640 4.832384 7.731839 22 C 7.276977 9.528776 4.877845 3.510261 8.350375 23 C 7.204020 9.418911 5.089920 2.592233 8.186523 24 C 6.382762 8.558266 4.252102 3.510964 7.368873 25 C 5.549547 7.751164 2.871182 4.833633 6.668378 26 C 4.025735 4.383103 4.427475 11.346581 4.661249 27 C 4.400377 4.501915 5.182645 11.510867 4.789629 28 C 5.486595 5.080458 6.532144 12.823985 5.637975 29 C 6.179172 5.532199 7.208577 13.916881 6.309562 30 C 5.919118 5.431473 6.690827 13.791370 6.212091 31 C 4.911341 4.876135 5.366191 12.572852 5.437260 32 H 2.101011 2.151116 6.367359 9.677920 1.081925 33 H 3.232455 2.149209 6.169134 12.297774 3.147015 34 H 3.259036 5.052415 1.909168 8.164058 4.405583 35 H 5.086672 6.132216 3.322114 10.948005 6.144752 36 H 6.905431 8.931122 3.350740 7.717312 8.204700 37 H 6.918006 9.122044 4.073492 5.635883 8.121037 38 H 8.106605 10.337666 5.835988 3.492965 9.147529 39 H 6.643702 8.709192 4.891973 3.494596 7.511393 40 H 5.140506 7.238550 2.525344 5.647573 6.237543 41 H 4.191259 4.574258 4.924600 10.701387 4.596520 42 H 7.127207 6.259258 8.281617 14.917957 7.135520 43 H 6.715937 6.098097 7.452817 14.705649 6.979590 44 H 3.262334 3.955778 4.086566 10.979601 4.118018 45 H 2.523956 4.187081 2.766763 9.224326 3.751693 46 H 5.647105 6.983158 2.990328 9.638425 6.682048 47 H 6.642246 7.932051 3.470388 10.546055 7.752098 48 H 6.087268 6.954635 4.179376 11.327150 6.993952 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392030 1.554173 0.000000 14 C 4.798784 2.543997 1.566132 0.000000 15 C 5.900473 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969517 2.522640 1.504326 2.481265 17 C 7.214215 4.789513 4.817900 3.915590 4.672662 18 C 6.679913 4.387724 4.270430 3.670836 4.346816 19 C 10.391931 8.972294 8.928728 8.920189 9.263471 20 C 7.398479 5.368946 5.283189 4.933638 5.478400 21 C 8.385235 6.411785 6.528671 6.146392 6.769189 22 C 9.267062 7.491975 7.595335 7.344704 7.885270 23 C 9.273080 7.683510 7.629576 7.543539 7.934339 24 C 8.390487 6.839751 6.598446 6.599148 6.872932 25 C 7.412220 5.641179 5.343161 5.237150 5.562519 26 C 3.318753 2.518393 1.525001 2.538000 2.998040 27 C 3.750030 3.587763 2.534549 3.622800 3.664445 28 C 4.414701 4.729557 3.809677 4.770187 4.655597 29 C 4.715143 5.089838 4.354474 5.125941 5.093828 30 C 4.373481 4.400057 3.851707 4.424454 4.634587 31 C 3.677638 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220390 6.637049 7.642808 33 H 1.081057 2.859019 3.599934 4.874424 5.924539 34 H 4.410044 2.664943 1.923682 2.471601 3.067168 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131557 5.747469 5.877197 4.951753 5.671779 37 H 8.624421 6.564678 6.820878 6.312931 7.046943 38 H 10.102322 8.352756 8.556905 8.275472 8.863717 39 H 8.643051 7.296970 6.939640 7.074880 7.214813 40 H 6.866497 5.155006 4.627430 4.613633 4.791171 41 H 4.043575 3.828276 2.726058 3.862698 3.817682 42 H 5.547871 6.138120 5.438361 6.176546 6.057202 43 H 5.015762 5.080938 4.701113 5.099687 5.347010 44 H 2.718227 1.091119 2.189606 2.811994 4.224000 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089405 4.226982 2.788241 2.170327 1.092454 47 H 6.849591 4.710798 3.515027 2.171380 1.092991 48 H 5.882599 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429052 2.800965 24 C 5.545390 4.944535 3.764649 2.452509 2.425280 25 C 4.161828 3.764071 2.486885 3.718496 1.402609 26 C 3.865302 6.247970 5.756490 10.291531 6.763581 27 C 4.872210 7.236515 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875335 8.224130 7.968028 12.731898 9.097777 31 C 4.534172 6.862467 6.616147 11.492462 7.770219 32 H 6.775221 7.952564 7.069776 8.922596 7.168514 33 H 5.731831 7.624298 7.225367 11.305267 8.091918 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829048 2.741554 2.729861 4.583109 2.163347 38 H 6.866511 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408585 40 H 3.784230 4.035143 2.687722 4.592601 2.152538 41 H 4.888304 7.131445 6.270167 9.754733 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786903 8.671807 13.628010 9.876387 44 H 3.380707 5.140476 5.009546 9.886028 6.131311 45 H 2.556096 3.926741 3.539920 8.133365 4.485717 46 H 2.767021 4.796521 4.187921 8.574008 5.084247 47 H 2.690502 4.482199 4.395348 9.435558 5.581937 48 H 3.436352 5.706919 5.403329 10.241737 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036860 9.077969 9.032040 7.923389 6.713095 27 C 8.699038 9.606433 9.360526 8.138311 7.054115 28 C 10.082299 10.989702 10.719049 9.474684 8.415072 29 C 10.847261 11.854341 11.709782 10.519750 9.378715 30 C 10.332475 11.439676 11.458105 10.362625 9.132404 31 C 8.979021 10.110192 10.190365 9.147521 7.885501 32 H 7.943634 8.395266 8.128073 7.365120 6.854938 33 H 9.105225 10.071971 10.136110 9.237154 8.178849 34 H 5.104342 5.999789 5.847218 4.730700 3.536783 35 H 6.804390 8.074367 8.403291 7.546325 6.171303 36 H 2.932222 4.252799 5.275671 5.288828 4.291812 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248783 9.041552 8.664539 7.390559 6.407681 42 H 11.924357 12.920347 12.746738 11.536012 10.416953 43 H 11.065011 12.224409 12.325614 11.275712 10.012782 44 H 7.095787 8.254527 8.567897 7.791599 6.555213 45 H 5.426035 6.526868 6.826049 6.107602 4.917593 46 H 6.441029 7.428549 7.307738 6.150725 4.920189 47 H 6.779452 7.936121 8.091525 7.126710 5.814421 48 H 7.832111 8.935127 8.935179 7.822337 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629881 5.619036 6.440038 7.202209 7.211404 33 H 3.172101 3.703078 4.116911 4.106684 3.623237 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033282 9.220302 37 H 8.340921 9.144493 10.515084 11.166592 10.527323 38 H 10.056269 10.630386 12.016006 12.851365 12.390591 39 H 8.145718 8.175653 9.457374 10.594647 10.579498 40 H 5.894211 6.118597 7.456583 8.468939 8.314560 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936606 4.994405 4.058954 45 H 3.462985 4.491011 5.717395 6.142306 5.437677 46 H 3.324188 3.653531 4.732294 5.436894 5.220207 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926551 4.232582 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474599 0.000000 33 H 3.117325 4.163051 0.000000 34 H 4.435089 5.036656 4.986995 0.000000 35 H 2.835091 7.123749 4.777165 3.475619 0.000000 36 H 7.860572 8.756950 8.545813 5.217595 5.207686 37 H 9.150192 8.398905 9.278520 5.632666 6.818052 38 H 11.044896 9.150095 10.910362 7.023260 8.942719 39 H 9.441999 7.419375 9.515404 5.019770 8.084184 40 H 7.127357 6.491151 7.595194 2.753113 5.630438 41 H 3.369629 5.282277 4.264301 3.172367 4.523660 42 H 3.390745 7.983835 4.873785 6.933488 6.066398 43 H 2.136478 7.999709 4.121408 6.557029 4.578821 44 H 2.812321 5.156042 2.675528 3.644545 2.557504 45 H 4.109068 4.601951 3.786086 2.558156 3.022580 46 H 4.247109 7.425421 6.268207 2.646998 3.063004 47 H 4.426437 8.600798 6.839907 3.875613 2.512435 48 H 3.062675 7.887856 5.748544 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312347 0.000000 38 H 4.712335 2.456641 0.000000 39 H 6.302770 4.960081 4.306718 0.000000 40 H 4.763964 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804967 10.087229 7.326282 5.427401 42 H 11.096039 12.249654 13.922745 11.569322 9.486844 43 H 9.734047 11.176875 13.144220 11.544622 9.236368 44 H 6.031438 7.107652 9.061852 8.306700 6.113752 45 H 4.832171 5.528364 7.345166 6.678927 4.606664 46 H 5.807450 6.876703 8.453538 6.377380 4.041528 47 H 5.372306 6.965121 8.864941 7.545341 5.158004 48 H 6.703056 8.112084 9.924218 8.087375 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994786 4.537605 0.000000 45 H 4.566656 7.201652 6.089245 1.771889 0.000000 46 H 3.494570 6.391087 6.054793 4.766829 4.410026 47 H 4.896182 6.870494 5.981924 4.905971 4.824393 48 H 3.557189 5.128730 4.539438 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845448017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000021 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3144 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3052 2484. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000026 0.000000651 0.000000211 2 9 0.000000378 0.000001026 0.000000656 3 9 -0.000000333 0.000000409 -0.000000086 4 8 -0.000000133 -0.000000078 0.000000087 5 7 0.000000701 -0.000000084 0.000000533 6 7 0.000000580 -0.000000528 0.000000070 7 7 0.000001063 -0.000000364 0.000000507 8 7 -0.000000187 0.000000041 -0.000000055 9 7 -0.000000410 -0.000002003 -0.000001078 10 6 0.000000859 -0.000000715 0.000000355 11 6 0.000000756 -0.000000267 0.000000396 12 6 0.000000433 0.000000229 0.000000414 13 6 -0.000000005 0.000000254 0.000000109 14 6 -0.000000131 0.000000666 0.000000137 15 6 -0.000000581 0.000000778 -0.000000107 16 6 -0.000000141 0.000000443 0.000000110 17 6 -0.000000022 0.000000158 0.000000105 18 6 -0.000000108 -0.000000094 -0.000000204 19 6 -0.000000330 -0.000001703 -0.000000888 20 6 -0.000000214 -0.000000503 -0.000000362 21 6 -0.000000086 -0.000000682 -0.000000290 22 6 -0.000000248 -0.000001016 -0.000000472 23 6 -0.000000284 -0.000001287 -0.000000768 24 6 -0.000000398 -0.000001103 -0.000000797 25 6 -0.000000411 -0.000000681 -0.000000574 26 6 -0.000000046 0.000000560 0.000000140 27 6 -0.000000202 0.000000401 0.000000061 28 6 -0.000000181 0.000000567 0.000000117 29 6 -0.000000070 0.000000923 0.000000307 30 6 0.000000079 0.000001099 0.000000542 31 6 0.000000162 0.000000849 0.000000521 32 1 0.000000931 -0.000001029 0.000000212 33 1 0.000000852 0.000000224 0.000000635 34 1 -0.000000164 -0.000000060 -0.000000230 35 1 -0.000000002 0.000000869 0.000000334 36 1 -0.000000036 0.000000190 0.000000066 37 1 0.000000079 -0.000000543 -0.000000162 38 1 -0.000000042 -0.000001207 -0.000000501 39 1 -0.000000573 -0.000001260 -0.000000917 40 1 -0.000000468 -0.000000581 -0.000000536 41 1 -0.000000295 0.000000123 -0.000000166 42 1 -0.000000088 0.000001085 0.000000357 43 1 0.000000224 0.000001368 0.000000690 44 1 0.000000595 0.000000432 0.000000580 45 1 0.000000477 0.000000002 0.000000288 46 1 -0.000000711 0.000000520 -0.000000261 47 1 -0.000000696 0.000000980 -0.000000076 48 1 -0.000000598 0.000000941 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002003 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000041 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -2.55D-11 DEPred=-1.05D-11 R= 2.43D+00 Trust test= 2.43D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.85309256D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726748D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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 0.000021 0.000004 NO Predicted change in Energy=-1.057761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979011 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347511 -0.042773 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940274 5.942254 7 7 0 2.684229 12.647492 4.567207 8 7 0 -0.489078 7.380167 6.492152 9 7 0 3.766020 4.200582 11.973165 10 6 0 3.039604 11.825013 5.587944 11 6 0 1.462987 12.228898 4.281317 12 6 0 -0.109882 10.438926 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118755 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863877 7.030633 7.772015 19 6 0 2.981159 4.682670 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363679 10.063707 22 6 0 0.820125 5.787962 10.913042 23 6 0 2.016451 5.274527 10.390344 24 6 0 2.266083 5.346436 9.012746 25 6 0 1.325731 5.921554 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187490 9.285899 1.973621 28 6 0 1.301708 9.710966 0.658682 29 6 0 0.337322 10.494430 0.043741 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436209 2.099747 32 1 0 3.996161 11.881738 6.090282 33 1 0 0.807171 12.628760 3.520593 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069900 8.960447 37 1 0 -1.020537 6.777228 10.485571 38 1 0 0.630990 5.740825 11.980029 39 1 0 3.191150 4.949461 8.608509 40 1 0 1.514318 5.970435 7.105666 41 1 0 1.960583 8.673584 2.420552 42 1 0 0.460201 10.807769 -0.986858 43 1 0 -1.568154 11.472147 0.357352 44 1 0 -0.941384 11.088191 4.835021 45 1 0 -0.252768 10.114985 6.145849 46 1 0 -0.488805 6.497082 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370870 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446425 3.885975 5.610349 2.851490 0.000000 6 N 5.936382 5.187849 6.199053 3.087219 1.350480 7 N 7.632557 5.329544 5.677010 4.513084 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144105 9.012922 10.177774 10 C 7.217033 5.847251 6.185884 4.073113 2.083091 11 C 6.596618 4.021805 5.278183 3.824265 1.345771 12 C 4.088692 3.015634 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808964 5.597710 2.963037 5.059023 16 C 1.737351 4.233431 7.162257 2.933081 4.267824 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978235 9.177931 20 C 3.982950 7.642466 9.473314 4.750202 6.058731 21 C 4.699424 8.734051 10.830310 6.072831 7.052422 22 C 6.073968 9.959523 11.626018 6.959851 7.963184 23 C 6.764815 10.225824 11.206183 6.764761 8.010563 24 C 6.297196 9.316566 9.900825 5.608238 7.150700 25 C 4.981853 7.997112 8.964121 4.470308 6.127115 26 C 5.267684 2.375001 3.626988 2.359588 3.018943 27 C 6.424918 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035677 4.684277 29 C 7.843590 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687877 3.684021 32 H 8.004060 6.922259 6.827658 4.796023 3.125272 33 H 6.778794 3.415985 5.095982 4.316984 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361475 6.575294 7.302169 38 H 6.770360 10.821822 12.674760 7.980901 8.810995 39 H 7.122470 9.755544 9.738049 5.796380 7.478882 40 H 4.926281 7.377181 7.954330 3.623163 5.631064 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151683 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450116 6.443601 0.000000 9 N 9.191976 11.285777 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971493 0.000000 11 C 2.203600 1.322266 5.675256 11.354397 2.087132 12 C 2.434560 3.603242 3.376423 10.049544 3.473545 13 C 3.298539 4.421950 2.970838 10.012510 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944870 3.172309 10.365028 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989410 17 C 6.035487 8.042896 2.306719 7.760583 7.351289 18 C 5.249680 7.376242 1.378657 6.862565 6.556936 19 C 8.258409 10.409512 6.486788 1.163181 9.122545 20 C 5.640051 7.879827 2.462897 5.393198 6.865520 21 C 6.551574 8.803861 3.732643 4.832384 7.731842 22 C 7.276981 9.528780 4.877847 3.510261 8.350374 23 C 7.204006 9.418888 5.089921 2.592233 8.186498 24 C 6.382727 8.558217 4.252101 3.510965 7.368824 25 C 5.549510 7.751116 2.871180 4.833634 6.668329 26 C 4.025754 4.383106 4.427476 11.346584 4.661265 27 C 4.400404 4.501913 5.182645 11.510871 4.789651 28 C 5.486625 5.080464 6.532144 12.823988 5.638004 29 C 6.179200 5.532214 7.208577 13.916884 6.309593 30 C 5.919139 5.431493 6.690828 13.791373 6.212118 31 C 4.911358 4.876149 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367339 9.677884 1.081925 33 H 3.232455 2.149209 6.169129 12.297761 3.147015 34 H 3.259032 5.052394 1.909166 8.164060 4.405571 35 H 5.086670 6.132220 3.322114 10.948007 6.144753 36 H 6.905418 8.931124 3.350740 7.717315 8.204688 37 H 6.918029 9.122079 4.073497 5.635882 8.121061 38 H 8.106620 10.337687 5.835991 3.492965 9.147542 39 H 6.643653 8.709119 4.891970 3.494597 7.511324 40 H 5.140449 7.238477 2.525339 5.647573 6.237472 41 H 4.191288 4.574247 4.924601 10.701391 4.596538 42 H 7.127237 6.259275 8.281617 14.917961 7.135554 43 H 6.715957 6.098121 7.452817 14.705652 6.979616 44 H 3.262331 3.955783 4.086576 10.979613 4.118018 45 H 2.523949 4.187081 2.766766 9.224339 3.751688 46 H 5.647111 6.983147 2.990330 9.638427 6.682048 47 H 6.642247 7.932047 3.470389 10.546056 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391917 8.972302 8.928732 8.920191 9.263473 20 C 7.398473 5.368954 5.283192 4.933639 5.478399 21 C 8.385254 6.411809 6.528684 6.146396 6.769185 22 C 9.267076 7.491997 7.595347 7.344708 7.885268 23 C 9.273068 7.683518 7.629579 7.543540 7.934340 24 C 8.390450 6.839743 6.598440 6.599147 6.872937 25 C 7.412184 5.641169 5.343153 5.237149 5.562524 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750013 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410023 2.664942 1.923682 2.471600 3.067170 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624463 6.564717 6.820900 6.312938 7.046937 38 H 10.102350 8.352786 8.556921 8.275477 8.863712 39 H 8.642993 7.296951 6.939627 7.074877 7.214821 40 H 6.866435 5.154979 4.627410 4.613628 4.791182 41 H 4.043551 3.828279 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099686 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732535 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944537 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366525 28 C 6.127007 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616149 11.492465 7.770222 32 H 6.775208 7.952545 7.069754 8.922560 7.168487 33 H 5.731834 7.624316 7.225373 11.305256 8.091918 34 H 2.424962 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675948 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671809 13.628013 9.876389 44 H 3.380717 5.140495 5.009562 9.886040 6.131326 45 H 2.556095 3.926749 3.539929 8.133378 4.485728 46 H 2.767021 4.796517 4.187920 8.574011 5.084247 47 H 2.690501 4.482191 4.395345 9.435558 5.581935 48 H 3.436352 5.706916 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713088 27 C 8.699050 9.606444 9.360529 8.138305 7.054107 28 C 10.082310 10.989712 10.719052 9.474678 8.415065 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439687 11.458108 10.362619 9.132397 31 C 8.979033 10.110202 10.190368 9.147515 7.885494 32 H 7.943628 8.395256 8.128039 7.365062 6.854882 33 H 9.105250 10.071990 10.136102 9.237121 8.178817 34 H 5.104351 5.999798 5.847220 4.730694 3.536774 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664542 7.390552 6.407673 42 H 11.924368 12.920357 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325617 11.275707 10.012775 44 H 7.095819 8.254555 8.567910 7.791596 6.555209 45 H 5.426064 6.526895 6.826062 6.107599 4.917587 46 H 6.441024 7.428545 7.307740 6.150732 4.920196 47 H 6.779442 7.936113 8.091525 7.126719 5.814431 48 H 7.832108 8.935126 8.935181 7.822341 6.540125 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619067 6.440078 7.202249 7.211437 33 H 3.172077 3.703037 4.116870 4.106656 3.623226 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340941 9.144512 10.515103 11.166611 10.527343 38 H 10.056285 10.630402 12.016022 12.851381 12.390606 39 H 8.145705 8.175639 9.457360 10.594634 10.579485 40 H 5.894193 6.118578 7.456566 8.468923 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437673 46 H 3.324186 3.653529 4.732292 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402895 48 H 2.666445 3.192164 3.926549 4.232580 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474623 0.000000 33 H 3.117319 4.163052 0.000000 34 H 4.435089 5.036646 4.986970 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860574 8.756930 8.545836 5.217595 5.207685 37 H 9.150212 8.398919 9.278570 5.632681 6.818060 38 H 11.044912 9.150099 10.910396 7.023272 8.942724 39 H 9.441986 7.419297 9.515349 5.019758 8.084180 40 H 7.127341 6.491074 7.595136 2.753089 5.630433 41 H 3.369629 5.282306 4.264254 3.172370 4.523660 42 H 3.390745 7.983880 4.873758 6.933489 6.066398 43 H 2.136478 7.999741 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675541 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022571 46 H 4.247107 7.425424 6.268186 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875614 2.512435 48 H 3.062673 7.887868 5.748528 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312334 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087244 7.326268 5.427381 42 H 11.096039 12.249673 13.922761 11.569309 9.486828 43 H 9.734049 11.176895 13.144236 11.544609 9.236353 44 H 6.031459 7.107698 9.061889 8.306687 6.113732 45 H 4.832179 5.528407 7.345200 6.678914 4.606640 46 H 5.807445 6.876696 8.453532 6.377390 4.041543 47 H 5.372298 6.965105 8.864928 7.545355 5.158023 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994778 4.537597 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054791 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845238323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000022 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3545. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2818 2697. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000025 0.000000599 0.000000307 2 9 0.000000224 0.000001084 0.000000626 3 9 -0.000000405 0.000000433 -0.000000043 4 8 -0.000000096 0.000000028 -0.000000291 5 7 0.000000517 -0.000000162 0.000000167 6 7 0.000000839 -0.000000613 0.000000496 7 7 0.000000771 -0.000000614 0.000000457 8 7 -0.000000122 -0.000000008 -0.000000131 9 7 -0.000000485 -0.000001960 -0.000001152 10 6 0.000000862 -0.000000621 0.000000128 11 6 0.000001024 0.000000197 0.000000616 12 6 0.000000430 0.000000071 0.000000323 13 6 0.000000087 0.000000362 0.000000225 14 6 -0.000000172 0.000000561 0.000000141 15 6 -0.000000555 0.000000781 -0.000000018 16 6 -0.000000185 0.000000392 0.000000020 17 6 -0.000000049 0.000000239 -0.000000032 18 6 -0.000000215 -0.000000095 0.000000006 19 6 -0.000000194 -0.000001781 -0.000000768 20 6 -0.000000191 -0.000000487 -0.000000318 21 6 -0.000000075 -0.000000653 -0.000000411 22 6 -0.000000166 -0.000001031 -0.000000527 23 6 -0.000000422 -0.000001221 -0.000000758 24 6 -0.000000471 -0.000001089 -0.000000855 25 6 -0.000000406 -0.000000731 -0.000000529 26 6 0.000000045 0.000000512 0.000000326 27 6 -0.000000084 0.000000346 -0.000000017 28 6 -0.000000225 0.000000606 0.000000060 29 6 -0.000000044 0.000000922 0.000000394 30 6 0.000000173 0.000001066 0.000000468 31 6 0.000000084 0.000000965 0.000000349 32 1 0.000000895 -0.000001071 0.000000178 33 1 0.000000839 0.000000185 0.000000693 34 1 -0.000000151 -0.000000187 -0.000000061 35 1 -0.000000044 0.000000891 0.000000349 36 1 0.000000033 0.000000182 0.000000051 37 1 0.000000091 -0.000000494 -0.000000155 38 1 -0.000000012 -0.000001186 -0.000000484 39 1 -0.000000570 -0.000001298 -0.000000897 40 1 -0.000000488 -0.000000594 -0.000000578 41 1 -0.000000257 0.000000084 -0.000000110 42 1 -0.000000086 0.000001059 0.000000413 43 1 0.000000225 0.000001350 0.000000722 44 1 0.000000577 0.000000446 0.000000558 45 1 0.000000478 0.000000055 0.000000406 46 1 -0.000000696 0.000000525 -0.000000260 47 1 -0.000000707 0.000000975 -0.000000071 48 1 -0.000000596 0.000000982 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000052 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 2.59D-11 DEPred=-1.06D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-4.05307629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11187 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 -0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 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D11 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D12 -3.11409 0.00000 0.00000 -0.00000 -0.00000 -3.11409 D13 0.03886 0.00000 0.00000 -0.00000 -0.00000 0.03885 D14 -1.55659 0.00000 0.00000 0.00002 0.00002 -1.55657 D15 2.58038 0.00000 0.00000 0.00002 0.00002 2.58040 D16 0.54177 0.00000 0.00000 0.00002 0.00002 0.54179 D17 1.55216 0.00000 0.00000 0.00002 0.00002 1.55219 D18 -0.59406 0.00000 0.00000 0.00003 0.00003 -0.59403 D19 -2.63266 0.00000 0.00000 0.00003 0.00003 -2.63264 D20 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 D25 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 -0.00000 0.00000 -0.00001 -0.00001 -3.12398 D28 0.01389 0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92766 0.00000 0.00000 0.00001 0.00001 0.92767 D31 3.04235 0.00000 0.00000 0.00001 0.00001 3.04236 D32 -1.12671 0.00000 0.00000 0.00001 0.00001 -1.12670 D33 3.05632 -0.00000 0.00000 0.00001 0.00001 3.05633 D34 -1.11218 0.00000 0.00000 0.00001 0.00001 -1.11217 D35 1.00195 0.00000 0.00000 0.00001 0.00001 1.00196 D36 -1.13999 -0.00000 0.00000 0.00001 0.00001 -1.13998 D37 0.97470 0.00000 0.00000 0.00001 0.00001 0.97471 D38 3.08883 0.00000 0.00000 0.00001 0.00001 3.08884 D39 -1.05738 0.00000 0.00000 0.00000 0.00000 -1.05737 D40 1.07234 0.00000 0.00000 0.00000 0.00000 1.07234 D41 3.13638 0.00000 0.00000 0.00000 0.00000 3.13638 D42 3.11621 0.00000 0.00000 0.00000 0.00000 3.11621 D43 -1.03726 0.00000 0.00000 0.00000 0.00000 -1.03726 D44 1.02678 0.00000 0.00000 0.00000 0.00000 1.02678 D45 1.00880 -0.00000 0.00000 0.00000 0.00000 1.00881 D46 3.13852 0.00000 0.00000 0.00000 0.00000 3.13853 D47 -1.08062 -0.00000 0.00000 0.00000 0.00000 -1.08062 D48 -0.01116 -0.00000 0.00000 -0.00000 -0.00000 -0.01117 D49 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D50 2.07121 0.00000 0.00000 -0.00000 -0.00000 2.07121 D51 -1.05718 0.00000 0.00000 -0.00000 -0.00000 -1.05718 D52 -2.10988 -0.00000 0.00000 -0.00000 -0.00000 -2.10988 D53 1.04491 -0.00000 0.00000 -0.00000 -0.00000 1.04491 D54 1.00813 -0.00000 0.00000 -0.00000 -0.00000 1.00813 D55 3.10308 -0.00000 0.00000 -0.00000 -0.00000 3.10308 D56 -1.09004 -0.00000 0.00000 -0.00000 -0.00000 -1.09005 D57 -1.13159 0.00000 0.00000 0.00000 0.00000 -1.13159 D58 0.96336 0.00000 0.00000 0.00000 0.00000 0.96336 D59 3.05342 0.00000 0.00000 0.00000 0.00000 3.05342 D60 3.08706 -0.00000 0.00000 -0.00000 -0.00000 3.08706 D61 -1.10117 0.00000 0.00000 0.00000 0.00000 -1.10117 D62 0.98889 0.00000 0.00000 0.00000 0.00000 0.98889 D63 2.36256 -0.00000 0.00000 -0.00001 -0.00001 2.36256 D64 -0.80744 -0.00000 0.00000 -0.00000 -0.00000 -0.80745 D65 -1.76949 -0.00000 0.00000 -0.00001 -0.00001 -1.76950 D66 1.34369 0.00000 0.00000 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0.00000 0.00000 3.13985 D85 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D94 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D101 -3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000026 0.000004 NO Predicted change in Energy=-1.488505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979012 6.698544 2 9 0 -1.994851 10.816554 2.790161 3 9 0 2.389862 9.347522 -0.042763 4 8 0 1.083863 8.428603 4.478996 5 7 0 1.111215 11.213436 5.091373 6 7 0 2.123748 10.940271 5.942227 7 7 0 2.684195 12.647524 4.567204 8 7 0 -0.489079 7.380158 6.492149 9 7 0 3.766013 4.200573 11.973166 10 6 0 3.039600 11.825027 5.587916 11 6 0 1.462951 12.228923 4.281331 12 6 0 -0.109882 10.438917 5.113597 13 6 0 -0.053384 9.196317 4.181822 14 6 0 -1.352370 8.343987 4.379152 15 6 0 -1.368971 7.118749 3.455542 16 6 0 -1.474969 7.895316 5.809768 17 6 0 -2.183588 7.277628 8.053904 18 6 0 -0.863878 7.030630 7.772013 19 6 0 2.981153 4.682662 11.262832 20 6 0 0.123823 6.434239 8.682000 21 6 0 -0.110422 6.363712 10.063711 22 6 0 0.820138 5.787994 10.913047 23 6 0 2.016447 5.274522 10.390344 24 6 0 2.266062 5.346394 9.012741 25 6 0 1.325711 5.921514 8.172205 26 6 0 0.070948 9.646302 2.730036 27 6 0 1.187498 9.285902 1.973628 28 6 0 1.301720 9.710973 0.658690 29 6 0 0.337334 10.494437 0.043748 30 6 0 -0.781223 10.861125 0.785602 31 6 0 -0.893293 10.436209 2.099750 32 1 0 3.996167 11.881752 6.090235 33 1 0 0.807116 12.628794 3.520630 34 1 0 0.900370 7.982357 5.329518 35 1 0 -2.211012 8.978544 4.143415 36 1 0 -2.733785 7.069906 8.960448 37 1 0 -1.020507 6.777294 10.485577 38 1 0 0.631018 5.740886 11.980038 39 1 0 3.191115 4.949389 8.608501 40 1 0 1.514286 5.970368 7.105657 41 1 0 1.960591 8.673588 2.420559 42 1 0 0.460216 10.807779 -0.986850 43 1 0 -1.568145 11.472149 0.357355 44 1 0 -0.941391 11.088176 4.835035 45 1 0 -0.252757 10.114972 6.145856 46 1 0 -0.488797 6.497077 3.635188 47 1 0 -2.263930 6.518195 3.637240 48 1 0 -1.370860 7.426651 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926370 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446421 3.885967 5.610341 2.851500 0.000000 6 N 5.936393 5.187841 6.199014 3.087213 1.350480 7 N 7.632551 5.329522 5.677010 4.513107 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383736 9 N 9.349359 12.699856 13.144102 9.012921 10.177783 10 C 7.217040 5.847235 6.185849 4.073120 2.083091 11 C 6.596604 4.021787 5.278203 3.824293 1.345771 12 C 4.088683 3.015638 5.833344 2.422624 1.446184 13 C 4.036794 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715613 3.808966 5.597713 2.963034 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267828 17 C 1.714705 6.345598 9.526643 4.978047 5.926458 18 C 2.543279 6.358552 8.776420 4.073326 5.346278 19 C 8.189045 11.583239 12.244469 7.978234 9.177940 20 C 3.982949 7.642463 9.473312 4.750201 6.058735 21 C 4.699425 8.734037 10.830298 6.072819 7.052401 22 C 6.073969 9.959511 11.626007 6.959840 7.963167 23 C 6.764814 10.225822 11.206181 6.764760 8.010571 24 C 6.297194 9.316573 9.900833 5.608248 7.150733 25 C 4.981851 7.997122 8.964131 4.470322 6.127150 26 C 5.267682 2.375002 3.626988 2.359587 3.018937 27 C 6.424918 3.624496 2.348469 2.650014 3.666271 28 C 7.595265 4.078340 1.344689 4.035675 4.684267 29 C 7.843590 3.617407 2.352822 4.949385 5.156973 30 C 6.931104 2.343744 3.610120 4.799674 4.716472 31 C 5.610745 1.354533 4.068748 3.687877 3.684011 32 H 8.004074 6.922242 6.827606 4.796024 3.125272 33 H 6.778767 3.415965 5.096038 4.317020 2.136106 34 H 4.101051 4.781561 5.739657 0.977851 3.246697 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256435 10.606465 6.041846 6.850008 37 H 4.423625 8.745537 11.361454 6.575273 7.302126 38 H 6.770362 10.821804 12.674742 7.980884 8.810965 39 H 7.122467 9.755560 9.738067 5.796400 7.478934 40 H 4.926277 7.377200 7.954352 3.623194 5.631125 41 H 6.561191 4.513805 2.589675 2.250740 3.782264 42 H 8.877061 4.504802 2.597534 5.993737 6.126430 43 H 7.373267 2.555470 4.509984 5.769250 5.445808 44 H 4.151660 2.316262 6.157924 3.361807 2.072339 45 H 3.496622 3.845490 6.772844 2.721914 2.044255 46 H 4.208796 4.651898 5.471658 2.629841 5.188887 47 H 3.463764 4.389287 6.573073 3.945368 5.962499 48 H 4.611299 3.468074 4.882078 3.364855 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450133 6.443619 0.000000 9 N 9.191995 11.285813 7.632634 0.000000 10 C 1.321785 1.358185 5.746832 9.971529 0.000000 11 C 2.203600 1.322266 5.675268 11.354418 2.087131 12 C 2.434561 3.603242 3.376420 10.049537 3.473545 13 C 3.298531 4.421956 2.970837 10.012506 4.295785 14 C 4.611647 5.903359 2.477700 10.051605 5.733075 15 C 5.743407 6.944876 3.172307 10.365025 6.792023 16 C 4.715937 6.436310 1.304995 8.894183 5.989422 17 C 6.035502 8.042896 2.306719 7.760582 7.351302 18 C 5.249697 7.376254 1.378657 6.862565 6.556956 19 C 8.258429 10.409546 6.486787 1.163181 9.122580 20 C 5.640069 7.879845 2.462896 5.393198 6.865545 21 C 6.551567 8.803849 3.732639 4.832384 7.731839 22 C 7.276977 9.528776 4.877845 3.510262 8.350377 23 C 7.204025 9.418918 5.089920 2.592233 8.186531 24 C 6.382771 8.558279 4.252103 3.510965 7.368886 25 C 5.549557 7.751175 2.871183 4.833634 6.668390 26 C 4.025732 4.383102 4.427475 11.346582 4.661246 27 C 4.400373 4.501915 5.182645 11.510868 4.789626 28 C 5.486590 5.080457 6.532144 12.823986 5.637971 29 C 6.179167 5.532196 7.208577 13.916881 6.309557 30 C 5.919114 5.431469 6.690827 13.791370 6.212086 31 C 4.911338 4.876132 5.366191 12.572852 5.437257 32 H 2.101011 2.151116 6.367363 9.677931 1.081925 33 H 3.232455 2.149209 6.169136 12.297779 3.147015 34 H 3.259037 5.052419 1.909168 8.164058 4.405586 35 H 5.086673 6.132215 3.322114 10.948005 6.144752 36 H 6.905433 8.931121 3.350740 7.717312 8.204701 37 H 6.918002 9.122037 4.073491 5.635884 8.121033 38 H 8.106602 10.337664 5.835987 3.492965 9.147528 39 H 6.643715 8.709209 4.891973 3.494596 7.511410 40 H 5.140521 7.238567 2.525345 5.647574 6.237560 41 H 4.191256 4.574260 4.924601 10.701388 4.596518 42 H 7.127202 6.259254 8.281617 14.917958 7.135514 43 H 6.715934 6.098092 7.452817 14.705649 6.979585 44 H 3.262335 3.955777 4.086565 10.979601 4.118018 45 H 2.523957 4.187081 2.766763 9.224325 3.751694 46 H 5.647105 6.983160 2.990327 9.638423 6.682049 47 H 6.642247 7.932052 3.470387 10.546054 7.752099 48 H 6.087266 6.954636 4.179376 11.327149 6.993951 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392032 1.554173 0.000000 14 C 4.798784 2.543997 1.566132 0.000000 15 C 5.900474 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969516 2.522640 1.504326 2.481265 17 C 7.214214 4.789511 4.817899 3.915590 4.672663 18 C 6.679914 4.387723 4.270430 3.670836 4.346816 19 C 10.391937 8.972294 8.928729 8.920189 9.263470 20 C 7.398481 5.368945 5.283188 4.933638 5.478399 21 C 8.385232 6.411780 6.528669 6.146392 6.769189 22 C 9.267061 7.491972 7.595333 7.344704 7.885271 23 C 9.273085 7.683510 7.629576 7.543538 7.934338 24 C 8.390497 6.839754 6.598448 6.599148 6.872930 25 C 7.412229 5.641183 5.343163 5.237150 5.562517 26 C 3.318754 2.518393 1.525001 2.538000 2.998041 27 C 3.750032 3.587763 2.534549 3.622800 3.664445 28 C 4.414702 4.729557 3.809677 4.770187 4.655598 29 C 4.715143 5.089838 4.354474 5.125941 5.093828 30 C 4.373479 4.400057 3.851707 4.424455 4.634588 31 C 3.677636 3.114002 2.564723 3.127909 3.615243 32 H 3.132067 4.460407 5.220390 6.637050 7.642808 33 H 1.081057 2.859019 3.599936 4.874424 5.924541 34 H 4.410048 2.664943 1.923682 2.471601 3.067168 35 H 4.907340 2.736547 2.168930 1.093389 2.154307 36 H 8.131555 5.747466 5.877196 4.951753 5.671781 37 H 8.624413 6.564671 6.820874 6.312930 7.046944 38 H 10.102317 8.352751 8.556902 8.275471 8.863718 39 H 8.643064 7.296976 6.939644 7.074881 7.214811 40 H 6.866511 5.155013 4.627434 4.613633 4.791168 41 H 4.043579 3.828276 2.726058 3.862698 3.817682 42 H 5.547870 6.138120 5.438361 6.176546 6.057203 43 H 5.015759 5.080938 4.701113 5.099687 5.347011 44 H 2.718226 1.091119 2.189606 2.811993 4.224000 45 H 3.299833 1.091289 2.177408 2.732540 4.178645 46 H 6.089407 4.226981 2.788241 2.170327 1.092454 47 H 6.849592 4.710798 3.515027 2.171380 1.092991 48 H 5.882600 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944534 3.764649 2.452510 2.425280 25 C 4.161828 3.764070 2.486884 3.718497 1.402609 26 C 3.865302 6.247970 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551006 10.521233 7.366522 28 C 6.127007 8.529814 7.904013 11.855473 8.746310 29 C 6.579276 8.992526 8.553769 12.908694 9.547262 30 C 5.875334 8.224129 7.968028 12.731898 9.097777 31 C 4.534172 6.862466 6.616147 11.492463 7.770219 32 H 6.775224 7.952568 7.069781 8.922606 7.168521 33 H 5.731830 7.624295 7.225367 11.305271 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829047 2.741555 2.729861 4.583109 2.163347 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187384 5.883511 4.634031 2.675948 3.408586 40 H 3.784230 4.035142 2.687722 4.592601 2.152538 41 H 4.888304 7.131445 6.270167 9.754734 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786902 8.671807 13.628011 9.876387 44 H 3.380704 5.140471 5.009543 9.886027 6.131309 45 H 2.556096 3.926739 3.539919 8.133365 4.485715 46 H 2.767021 4.796522 4.187921 8.574007 5.084246 47 H 2.690502 4.482200 4.395349 9.435557 5.581937 48 H 3.436352 5.706920 5.403329 10.241736 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036857 9.077967 9.032040 7.923390 6.713097 27 C 8.699037 9.606432 9.360526 8.138313 7.054117 28 C 10.082297 10.989700 10.719050 9.474686 8.415074 29 C 10.847260 11.854340 11.709782 10.519752 9.378717 30 C 10.332473 11.439675 11.458105 10.362626 9.132406 31 C 8.979019 10.110190 10.190365 9.147523 7.885503 32 H 7.943635 8.395270 8.128082 7.365135 6.854952 33 H 9.105220 10.071968 10.136113 9.237162 8.178857 34 H 5.104340 5.999788 5.847218 4.730702 3.536786 35 H 6.804390 8.074366 8.403291 7.546326 6.171303 36 H 2.932223 4.252800 5.275671 5.288827 4.291811 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248781 9.041550 8.664540 7.390561 6.407684 42 H 11.924355 12.920345 12.746738 11.536014 10.416955 43 H 11.065009 12.224408 12.325614 11.275714 10.012783 44 H 7.095781 8.254522 8.567896 7.791600 6.555215 45 H 5.426030 6.526864 6.826048 6.107604 4.917596 46 H 6.441029 7.428549 7.307737 6.150723 4.920186 47 H 6.779454 7.936123 8.091524 7.126707 5.814418 48 H 7.832111 8.935127 8.935178 7.822335 6.540119 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629878 5.619031 6.440032 7.202202 7.211399 33 H 3.172104 3.703084 4.116918 4.106688 3.623238 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302217 8.312807 9.601027 10.033281 9.220301 37 H 8.340917 9.144490 10.515081 11.166588 10.527320 38 H 10.056266 10.630383 12.016004 12.851363 12.390588 39 H 8.145722 8.175657 9.457378 10.594651 10.579501 40 H 5.894216 6.118602 7.456588 8.468943 8.314564 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995999 4.936607 4.994407 4.058955 45 H 3.462985 4.491011 5.717394 6.142306 5.437678 46 H 3.324188 3.653532 4.732295 5.436895 5.220208 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926552 4.232583 3.843514 31 32 33 34 35 31 C 0.000000 32 H 6.474595 0.000000 33 H 3.117325 4.163051 0.000000 34 H 4.435090 5.036659 4.986999 0.000000 35 H 2.835091 7.123749 4.777163 3.475619 0.000000 36 H 7.860571 8.756953 8.545808 5.217595 5.207686 37 H 9.150188 8.398902 9.278511 5.632663 6.818051 38 H 11.044893 9.150095 10.910356 7.023258 8.942718 39 H 9.442002 7.419395 9.515416 5.019774 8.084185 40 H 7.127361 6.491169 7.595206 2.753118 5.630439 41 H 3.369630 5.282274 4.264308 3.172367 4.523660 42 H 3.390745 7.983828 4.873788 6.933488 6.066398 43 H 2.136478 7.999704 4.121407 6.557029 4.578821 44 H 2.812322 5.156042 2.675527 3.644545 2.557503 45 H 4.109069 4.601952 3.786086 2.558156 3.022581 46 H 4.247110 7.425421 6.268211 2.646997 3.063004 47 H 4.426438 8.600799 6.839908 3.875612 2.512435 48 H 3.062676 7.887855 5.748546 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312350 0.000000 38 H 4.712336 2.456641 0.000000 39 H 6.302768 4.960081 4.306718 0.000000 40 H 4.763962 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804964 10.087227 7.326286 5.427406 42 H 11.096038 12.249650 13.922742 11.569326 9.486848 43 H 9.734047 11.176872 13.144217 11.544625 9.236372 44 H 6.031434 7.107643 9.061845 8.306705 6.113757 45 H 4.832169 5.528356 7.345160 6.678931 4.606670 46 H 5.807451 6.876704 8.453539 6.377376 4.041524 47 H 5.372308 6.965124 8.864943 7.545337 5.157998 48 H 6.703057 8.112085 9.924219 8.087372 5.702727 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481231 5.994787 4.537606 0.000000 45 H 4.566655 7.201653 6.089245 1.771889 0.000000 46 H 3.494570 6.391088 6.054793 4.766829 4.410026 47 H 4.896183 6.870495 5.981924 4.905970 4.824394 48 H 3.557189 5.128731 4.539439 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844639370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000025 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2274 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2797 368. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000020 0.000000659 0.000000194 2 9 0.000000398 0.000001019 0.000000647 3 9 -0.000000317 0.000000403 -0.000000098 4 8 -0.000000146 -0.000000075 0.000000114 5 7 0.000000729 -0.000000083 0.000000585 6 7 0.000000532 -0.000000495 -0.000000015 7 7 0.000001126 -0.000000313 0.000000505 8 7 -0.000000210 0.000000061 -0.000000071 9 7 -0.000000391 -0.000002013 -0.000001061 10 6 0.000000862 -0.000000758 0.000000413 11 6 0.000000671 -0.000000355 0.000000381 12 6 0.000000459 0.000000274 0.000000425 13 6 -0.000000020 0.000000261 0.000000091 14 6 -0.000000138 0.000000677 0.000000138 15 6 -0.000000586 0.000000775 -0.000000114 16 6 -0.000000119 0.000000429 0.000000137 17 6 -0.000000032 0.000000156 0.000000120 18 6 -0.000000073 -0.000000090 -0.000000263 19 6 -0.000000451 -0.000001630 -0.000000995 20 6 -0.000000202 -0.000000509 -0.000000362 21 6 -0.000000065 -0.000000699 -0.000000273 22 6 -0.000000179 -0.000001051 -0.000000478 23 6 -0.000000267 -0.000001294 -0.000000769 24 6 -0.000000395 -0.000001114 -0.000000708 25 6 -0.000000401 -0.000000684 -0.000000557 26 6 -0.000000043 0.000000563 0.000000109 27 6 -0.000000249 0.000000413 0.000000103 28 6 -0.000000163 0.000000552 0.000000134 29 6 -0.000000074 0.000000928 0.000000289 30 6 0.000000051 0.000001106 0.000000568 31 6 0.000000193 0.000000816 0.000000558 32 1 0.000000948 -0.000001022 0.000000221 33 1 0.000000848 0.000000235 0.000000621 34 1 -0.000000153 -0.000000055 -0.000000248 35 1 0.000000006 0.000000859 0.000000339 36 1 -0.000000056 0.000000189 0.000000084 37 1 0.000000068 -0.000000545 -0.000000156 38 1 -0.000000043 -0.000001209 -0.000000517 39 1 -0.000000587 -0.000001249 -0.000000913 40 1 -0.000000464 -0.000000580 -0.000000533 41 1 -0.000000300 0.000000127 -0.000000172 42 1 -0.000000087 0.000001090 0.000000342 43 1 0.000000221 0.000001373 0.000000683 44 1 0.000000605 0.000000421 0.000000593 45 1 0.000000482 0.000000005 0.000000258 46 1 -0.000000715 0.000000520 -0.000000263 47 1 -0.000000693 0.000000979 -0.000000078 48 1 -0.000000598 0.000000935 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002013 RMS 0.000000586 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 0.000000050 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -1.32D-11 DEPred=-1.49D-11 R= 8.86D-01 Trust test= 8.86D-01 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-4.18974227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726749D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 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 0.000027 0.000004 NO Predicted change in Energy=-1.620852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979012 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347510 -0.042773 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123734 10.940275 5.942256 7 7 0 2.684231 12.647490 4.567207 8 7 0 -0.489078 7.380168 6.492152 9 7 0 3.766020 4.200582 11.973165 10 6 0 3.039604 11.825013 5.587945 11 6 0 1.462988 12.228897 4.281316 12 6 0 -0.109883 10.438927 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118756 3.455545 16 6 0 -1.474969 7.895324 5.809772 17 6 0 -2.183589 7.277626 8.053904 18 6 0 -0.863877 7.030633 7.772015 19 6 0 2.981159 4.682670 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363677 10.063707 22 6 0 0.820124 5.787961 10.913042 23 6 0 2.016451 5.274528 10.390344 24 6 0 2.266084 5.346438 9.012746 25 6 0 1.325731 5.921556 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187489 9.285899 1.973621 28 6 0 1.301708 9.710966 0.658682 29 6 0 0.337322 10.494430 0.043740 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893299 10.436209 2.099747 32 1 0 3.996160 11.881738 6.090285 33 1 0 0.807174 12.628758 3.520591 34 1 0 0.900367 7.982367 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020538 6.777226 10.485571 38 1 0 0.630989 5.740822 11.980029 39 1 0 3.191151 4.949464 8.608509 40 1 0 1.514320 5.970438 7.105667 41 1 0 1.960582 8.673584 2.420552 42 1 0 0.460201 10.807768 -0.986859 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941384 11.088191 4.835021 45 1 0 -0.252768 10.114986 6.145849 46 1 0 -0.488806 6.497083 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370871 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446425 3.885975 5.610349 2.851490 0.000000 6 N 5.936381 5.187850 6.199055 3.087219 1.350480 7 N 7.632557 5.329545 5.677010 4.513083 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144105 9.012922 10.177774 10 C 7.217032 5.847252 6.185886 4.073113 2.083092 11 C 6.596619 4.021806 5.278182 3.824264 1.345771 12 C 4.088692 3.015634 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233431 7.162257 2.933081 4.267824 17 C 1.714705 6.345603 9.526643 4.978048 5.926461 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978235 9.177931 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734052 10.830310 6.072832 7.052423 22 C 6.073968 9.959524 11.626019 6.959851 7.963184 23 C 6.764815 10.225824 11.206183 6.764761 8.010563 24 C 6.297196 9.316565 9.900824 5.608237 7.150699 25 C 4.981853 7.997112 8.964121 4.470308 6.127114 26 C 5.267684 2.375001 3.626988 2.359588 3.018943 27 C 6.424918 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035678 4.684277 29 C 7.843590 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687878 3.684021 32 H 8.004059 6.922260 6.827661 4.796023 3.125272 33 H 6.778795 3.415986 5.095979 4.316982 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745562 11.361475 6.575295 7.302171 38 H 6.770360 10.821823 12.674760 7.980901 8.810996 39 H 7.122470 9.755544 9.738048 5.796379 7.478881 40 H 4.926281 7.377180 7.954329 3.623162 5.631062 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445821 44 H 4.151683 2.316255 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450116 6.443601 0.000000 9 N 9.191976 11.285776 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971492 0.000000 11 C 2.203600 1.322266 5.675256 11.354397 2.087132 12 C 2.434559 3.603242 3.376423 10.049544 3.473545 13 C 3.298540 4.421950 2.970838 10.012510 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172309 10.365028 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989410 17 C 6.035486 8.042896 2.306719 7.760583 7.351288 18 C 5.249679 7.376242 1.378657 6.862566 6.556935 19 C 8.258409 10.409511 6.486788 1.163181 9.122544 20 C 5.640050 7.879826 2.462897 5.393198 6.865519 21 C 6.551574 8.803862 3.732643 4.832384 7.731842 22 C 7.276981 9.528781 4.877848 3.510261 8.350374 23 C 7.204005 9.418887 5.089921 2.592233 8.186497 24 C 6.382725 8.558214 4.252101 3.510965 7.368821 25 C 5.549508 7.751113 2.871180 4.833634 6.668327 26 C 4.025755 4.383106 4.427476 11.346585 4.661266 27 C 4.400406 4.501913 5.182645 11.510871 4.789652 28 C 5.486627 5.080464 6.532144 12.823989 5.638006 29 C 6.179202 5.532215 7.208577 13.916884 6.309595 30 C 5.919141 5.431494 6.690828 13.791373 6.212119 31 C 4.911359 4.876150 5.366192 12.572855 5.437281 32 H 2.101011 2.151116 6.367338 9.677882 1.081925 33 H 3.232455 2.149209 6.169128 12.297761 3.147015 34 H 3.259032 5.052392 1.909166 8.164061 4.405570 35 H 5.086670 6.132221 3.322114 10.948007 6.144753 36 H 6.905416 8.931124 3.350740 7.717315 8.204687 37 H 6.918030 9.122080 4.073497 5.635882 8.121062 38 H 8.106621 10.337688 5.835991 3.492965 9.147542 39 H 6.643651 8.709116 4.891970 3.494597 7.511321 40 H 5.140446 7.238473 2.525339 5.647573 6.237469 41 H 4.191289 4.574247 4.924601 10.701391 4.596540 42 H 7.127238 6.259276 8.281617 14.917961 7.135555 43 H 6.715958 6.098123 7.452817 14.705652 6.979618 44 H 3.262330 3.955783 4.086576 10.979614 4.118018 45 H 2.523948 4.187081 2.766767 9.224340 3.751688 46 H 5.647112 6.983146 2.990330 9.638427 6.682048 47 H 6.642247 7.932046 3.470389 10.546056 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454137 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679911 4.387732 4.270433 3.670837 4.346815 19 C 10.391917 8.972302 8.928732 8.920191 9.263473 20 C 7.398473 5.368955 5.283192 4.933639 5.478399 21 C 8.385255 6.411811 6.528685 6.146397 6.769185 22 C 9.267077 7.491999 7.595348 7.344708 7.885268 23 C 9.273068 7.683518 7.629579 7.543540 7.934340 24 C 8.390449 6.839743 6.598440 6.599147 6.872937 25 C 7.412182 5.641169 5.343153 5.237148 5.562525 26 C 3.318745 2.518393 1.525001 2.537999 2.998039 27 C 3.750012 3.587764 2.534549 3.622799 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859021 3.599917 4.874420 5.924525 34 H 4.410021 2.664942 1.923682 2.471600 3.067171 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624465 6.564719 6.820901 6.312939 7.046936 38 H 10.102352 8.352788 8.556922 8.275477 8.863712 39 H 8.642991 7.296951 6.939627 7.074877 7.214821 40 H 6.866432 5.154978 4.627409 4.613628 4.791183 41 H 4.043550 3.828279 2.726059 3.862697 3.817680 42 H 5.547869 6.138120 5.438361 6.176545 6.057200 43 H 5.015775 5.080936 4.701112 5.099686 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732535 4.178642 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270345 1.429053 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366525 28 C 6.127006 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616149 11.492465 7.770222 32 H 6.775208 7.952544 7.069752 8.922558 7.168485 33 H 5.731834 7.624317 7.225373 11.305256 8.091918 34 H 2.424962 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069326 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675949 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628014 9.876389 44 H 3.380718 5.140496 5.009562 9.886041 6.131327 45 H 2.556094 3.926749 3.539929 8.133379 4.485729 46 H 2.767021 4.796517 4.187920 8.574011 5.084246 47 H 2.690501 4.482191 4.395345 9.435559 5.581935 48 H 3.436352 5.706915 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077981 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360529 8.138304 7.054107 28 C 10.082310 10.989713 10.719052 9.474677 8.415064 29 C 10.847273 11.854353 11.709785 10.519744 9.378708 30 C 10.332487 11.439688 11.458108 10.362618 9.132397 31 C 8.979034 10.110203 10.190368 9.147515 7.885493 32 H 7.943628 8.395255 8.128037 7.365059 6.854879 33 H 9.105252 10.071991 10.136102 9.237119 8.178815 34 H 5.104352 5.999798 5.847220 4.730693 3.536773 35 H 6.804395 8.074371 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041563 8.664542 7.390552 6.407673 42 H 11.924369 12.920358 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325617 11.275706 10.012775 44 H 7.095820 8.254556 8.567911 7.791596 6.555209 45 H 5.426065 6.526896 6.826063 6.107599 4.917586 46 H 6.441024 7.428545 7.307739 6.150732 4.920196 47 H 6.779441 7.936113 8.091525 7.126719 5.814431 48 H 7.832108 8.935126 8.935181 7.822341 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629904 5.619069 6.440081 7.202252 7.211439 33 H 3.172075 3.703034 4.116867 4.106654 3.623225 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340942 9.144513 10.515103 11.166612 10.527344 38 H 10.056286 10.630402 12.016022 12.851382 12.390607 39 H 8.145704 8.175639 9.457359 10.594634 10.579484 40 H 5.894192 6.118577 7.456565 8.468922 8.314543 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437673 46 H 3.324186 3.653529 4.732291 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926549 4.232579 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474624 0.000000 33 H 3.117318 4.163052 0.000000 34 H 4.435089 5.036646 4.986969 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860574 8.756928 8.545837 5.217595 5.207685 37 H 9.150213 8.398919 9.278573 5.632682 6.818061 38 H 11.044912 9.150099 10.910398 7.023273 8.942725 39 H 9.441986 7.419294 9.515346 5.019757 8.084180 40 H 7.127340 6.491071 7.595133 2.753088 5.630433 41 H 3.369629 5.282308 4.264251 3.172370 4.523660 42 H 3.390745 7.983883 4.873756 6.933489 6.066398 43 H 2.136478 7.999743 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644547 2.557509 45 H 4.109063 4.601944 3.786094 2.558159 3.022570 46 H 4.247107 7.425424 6.268185 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875614 2.512435 48 H 3.062673 7.887869 5.748527 3.742693 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804987 10.087245 7.326267 5.427380 42 H 11.096039 12.249673 13.922761 11.569309 9.486828 43 H 9.734050 11.176896 13.144237 11.544609 9.236353 44 H 6.031459 7.107701 9.061890 8.306686 6.113732 45 H 4.832179 5.528409 7.345202 6.678914 4.606639 46 H 5.807445 6.876695 8.453532 6.377390 4.041543 47 H 5.372297 6.965104 8.864927 7.545355 5.158024 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994778 4.537597 0.000000 45 H 4.566661 7.201651 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054791 4.766834 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845199668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000026 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 429. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3144 1658. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1350 736. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000615 0.000000276 2 9 0.000000227 0.000001086 0.000000613 3 9 -0.000000395 0.000000431 -0.000000058 4 8 -0.000000136 0.000000042 -0.000000294 5 7 0.000000688 -0.000000123 0.000000176 6 7 0.000000726 -0.000000544 0.000000406 7 7 0.000000774 -0.000000464 0.000000273 8 7 -0.000000228 0.000000019 -0.000000130 9 7 -0.000000463 -0.000001975 -0.000001132 10 6 0.000000826 -0.000000825 0.000000311 11 6 0.000000866 0.000000076 0.000000695 12 6 0.000000496 0.000000089 0.000000338 13 6 0.000000102 0.000000399 0.000000197 14 6 -0.000000186 0.000000559 0.000000157 15 6 -0.000000545 0.000000786 -0.000000018 16 6 -0.000000078 0.000000352 0.000000048 17 6 -0.000000043 0.000000232 -0.000000010 18 6 -0.000000140 -0.000000092 -0.000000057 19 6 -0.000000319 -0.000001702 -0.000000883 20 6 -0.000000201 -0.000000485 -0.000000324 21 6 -0.000000062 -0.000000662 -0.000000390 22 6 -0.000000076 -0.000001074 -0.000000555 23 6 -0.000000385 -0.000001245 -0.000000710 24 6 -0.000000497 -0.000001086 -0.000000781 25 6 -0.000000376 -0.000000750 -0.000000517 26 6 0.000000062 0.000000501 0.000000321 27 6 -0.000000133 0.000000358 0.000000023 28 6 -0.000000209 0.000000584 0.000000087 29 6 -0.000000040 0.000000935 0.000000360 30 6 0.000000138 0.000001077 0.000000490 31 6 0.000000122 0.000000932 0.000000380 32 1 0.000000943 -0.000001041 0.000000182 33 1 0.000000881 0.000000187 0.000000702 34 1 -0.000000139 -0.000000189 -0.000000061 35 1 -0.000000042 0.000000884 0.000000348 36 1 0.000000021 0.000000172 0.000000075 37 1 0.000000071 -0.000000492 -0.000000156 38 1 -0.000000025 -0.000001188 -0.000000506 39 1 -0.000000585 -0.000001279 -0.000000897 40 1 -0.000000492 -0.000000581 -0.000000580 41 1 -0.000000257 0.000000089 -0.000000121 42 1 -0.000000084 0.000001059 0.000000406 43 1 0.000000224 0.000001352 0.000000716 44 1 0.000000576 0.000000439 0.000000559 45 1 0.000000472 0.000000071 0.000000381 46 1 -0.000000704 0.000000528 -0.000000263 47 1 -0.000000712 0.000000969 -0.000000072 48 1 -0.000000596 0.000000977 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001975 RMS 0.000000586 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 0.000000042 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 8.19D-12 DEPred=-1.62D-11 R=-5.05D-01 Trust test=-5.05D-01 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.54279232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.360455D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979011 6.698544 2 9 0 -1.994852 10.816556 2.790160 3 9 0 2.389858 9.347517 -0.042765 4 8 0 1.083862 8.428605 4.478996 5 7 0 1.111217 11.213436 5.091373 6 7 0 2.123745 10.940272 5.942234 7 7 0 2.684205 12.647515 4.567203 8 7 0 -0.489079 7.380161 6.492151 9 7 0 3.766015 4.200575 11.973165 10 6 0 3.039602 11.825023 5.587921 11 6 0 1.462961 12.228916 4.281327 12 6 0 -0.109881 10.438920 5.113595 13 6 0 -0.053385 9.196319 4.181822 14 6 0 -1.352371 8.343990 4.379154 15 6 0 -1.368974 7.118752 3.455543 16 6 0 -1.474969 7.895319 5.809770 17 6 0 -2.183589 7.277627 8.053905 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981155 4.682664 11.262831 20 6 0 0.123824 6.434240 8.682000 21 6 0 -0.110427 6.363700 10.063709 22 6 0 0.820133 5.787983 10.913045 23 6 0 2.016448 5.274523 10.390344 24 6 0 2.266069 5.346409 9.012742 25 6 0 1.325718 5.921528 8.172207 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187496 9.285901 1.973627 28 6 0 1.301717 9.710970 0.658689 29 6 0 0.337331 10.494435 0.043746 30 6 0 -0.781225 10.861124 0.785600 31 6 0 -0.893294 10.436209 2.099749 32 1 0 3.996167 11.881748 6.090245 33 1 0 0.807130 12.628785 3.520619 34 1 0 0.900369 7.982359 5.329519 35 1 0 -2.211013 8.978547 4.143418 36 1 0 -2.733785 7.069904 8.960448 37 1 0 -1.020518 6.777270 10.485575 38 1 0 0.631008 5.740864 11.980035 39 1 0 3.191127 4.949415 8.608504 40 1 0 1.514297 5.970392 7.105661 41 1 0 1.960588 8.673586 2.420558 42 1 0 0.460213 10.807775 -0.986852 43 1 0 -1.568147 11.472149 0.357354 44 1 0 -0.941389 11.088180 4.835032 45 1 0 -0.252759 10.114976 6.145854 46 1 0 -0.488800 6.497079 3.635189 47 1 0 -2.263933 6.518198 3.637242 48 1 0 -1.370864 7.426653 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926372 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446423 3.885969 5.610342 2.851497 0.000000 6 N 5.936392 5.187843 6.199023 3.087215 1.350480 7 N 7.632554 5.329527 5.677008 4.513101 2.192174 8 N 2.556075 5.270759 7.407016 2.761552 4.383734 9 N 9.349359 12.699857 13.144101 9.012921 10.177781 10 C 7.217040 5.847239 6.185857 4.073118 2.083091 11 C 6.596609 4.021791 5.278197 3.824285 1.345771 12 C 4.088686 3.015638 5.833345 2.422624 1.446184 13 C 4.036795 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715611 3.808965 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345600 9.526643 4.978047 5.926460 18 C 2.543279 6.358553 8.776419 4.073326 5.346278 19 C 8.189045 11.583239 12.244468 7.978234 9.177938 20 C 3.982949 7.642465 9.473311 4.750201 6.058735 21 C 4.699424 8.734043 10.830301 6.072823 7.052410 22 C 6.073968 9.959516 11.626009 6.959844 7.963174 23 C 6.764815 10.225823 11.206180 6.764760 8.010569 24 C 6.297195 9.316571 9.900828 5.608244 7.150722 25 C 4.981851 7.997119 8.964126 4.470317 6.127139 26 C 5.267683 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684269 29 C 7.843590 3.617407 2.352822 4.949385 5.156976 30 C 6.931105 2.343744 3.610120 4.799674 4.716475 31 C 5.610746 1.354533 4.068748 3.687877 3.684014 32 H 8.004072 6.922247 6.827618 4.796024 3.125272 33 H 6.778775 3.415969 5.096023 4.317010 2.136106 34 H 4.101051 4.781560 5.739657 0.977851 3.246694 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256437 10.606464 6.041847 6.850010 37 H 4.423625 8.745546 11.361460 6.575280 7.302142 38 H 6.770361 10.821811 12.674747 7.980890 8.810976 39 H 7.122468 9.755555 9.738059 5.796392 7.478917 40 H 4.926279 7.377193 7.954343 3.623182 5.631104 41 H 6.561191 4.513805 2.589675 2.250740 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126433 43 H 7.373269 2.555470 4.509984 5.769250 5.445811 44 H 4.151667 2.316261 6.157923 3.361807 2.072339 45 H 3.496624 3.845489 6.772845 2.721915 2.044254 46 H 4.208794 4.651897 5.471656 2.629842 5.188886 47 H 3.463761 4.389286 6.573072 3.945369 5.962498 48 H 4.611297 3.468072 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450129 6.443615 0.000000 9 N 9.191991 11.285804 7.632634 0.000000 10 C 1.321785 1.358185 5.746827 9.971520 0.000000 11 C 2.203600 1.322266 5.675265 11.354413 2.087132 12 C 2.434560 3.603242 3.376420 10.049538 3.473545 13 C 3.298533 4.421954 2.970837 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733075 15 C 5.743408 6.944874 3.172308 10.365025 6.792023 16 C 4.715934 6.436309 1.304995 8.894183 5.989420 17 C 6.035499 8.042898 2.306719 7.760582 7.351300 18 C 5.249694 7.376252 1.378657 6.862565 6.556952 19 C 8.258424 10.409537 6.486787 1.163181 9.122572 20 C 5.640065 7.879841 2.462896 5.393198 6.865540 21 C 6.551572 8.803856 3.732640 4.832384 7.731844 22 C 7.276981 9.528781 4.877846 3.510262 8.350380 23 C 7.204020 9.418911 5.089920 2.592233 8.186523 24 C 6.382757 8.558260 4.252102 3.510965 7.368867 25 C 5.549542 7.751157 2.871182 4.833634 6.668372 26 C 4.025738 4.383102 4.427475 11.346582 4.661251 27 C 4.400381 4.501913 5.182645 11.510867 4.789631 28 C 5.486599 5.080457 6.532143 12.823985 5.637978 29 C 6.179175 5.532199 7.208577 13.916881 6.309566 30 C 5.919120 5.431474 6.690827 13.791371 6.212094 31 C 4.911343 4.876135 5.366191 12.572853 5.437262 32 H 2.101011 2.151116 6.367358 9.677920 1.081925 33 H 3.232455 2.149208 6.169134 12.297774 3.147015 34 H 3.259036 5.052412 1.909168 8.164058 4.405582 35 H 5.086672 6.132216 3.322114 10.948006 6.144752 36 H 6.905431 8.931124 3.350740 7.717313 8.204700 37 H 6.918015 9.122054 4.073493 5.635883 8.121047 38 H 8.106612 10.337675 5.835988 3.492965 9.147537 39 H 6.643694 8.709181 4.891972 3.494596 7.511383 40 H 5.140496 7.238538 2.525343 5.647573 6.237531 41 H 4.191263 4.574256 4.924600 10.701387 4.596523 42 H 7.127210 6.259258 8.281616 14.917957 7.135523 43 H 6.715940 6.098099 7.452817 14.705650 6.979592 44 H 3.262333 3.955779 4.086567 10.979604 4.118018 45 H 2.523955 4.187081 2.766764 9.224329 3.751692 46 H 5.647107 6.983156 2.990328 9.638425 6.682049 47 H 6.642247 7.932050 3.470387 10.546054 7.752098 48 H 6.087269 6.954634 4.179377 11.327150 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900471 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969517 2.522640 1.504326 2.481264 17 C 7.214218 4.789515 4.817901 3.915590 4.672661 18 C 6.679914 4.387726 4.270431 3.670836 4.346816 19 C 10.391932 8.972296 8.928729 8.920189 9.263471 20 C 7.398479 5.368948 5.283189 4.933638 5.478399 21 C 8.385241 6.411790 6.528674 6.146393 6.769188 22 C 9.267068 7.491980 7.595338 7.344705 7.885269 23 C 9.273081 7.683512 7.629576 7.543539 7.934338 24 C 8.390482 6.839749 6.598444 6.599148 6.872933 25 C 7.412215 5.641177 5.343159 5.237149 5.562520 26 C 3.318751 2.518393 1.525001 2.538000 2.998040 27 C 3.750027 3.587763 2.534549 3.622800 3.664444 28 C 4.414698 4.729557 3.809677 4.770186 4.655597 29 C 4.715141 5.089838 4.354474 5.125941 5.093827 30 C 4.373480 4.400057 3.851707 4.424454 4.634587 31 C 3.677637 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220391 6.637050 7.642809 33 H 1.081057 2.859019 3.599931 4.874423 5.924536 34 H 4.410041 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131560 5.747471 5.877197 4.951753 5.671778 37 H 8.624431 6.564686 6.820883 6.312933 7.046941 38 H 10.102330 8.352763 8.556908 8.275473 8.863716 39 H 8.643041 7.296966 6.939637 7.074879 7.214814 40 H 6.866486 5.155000 4.627425 4.613631 4.791173 41 H 4.043571 3.828276 2.726058 3.862698 3.817681 42 H 5.547869 6.138120 5.438361 6.176545 6.057202 43 H 5.015762 5.080938 4.701113 5.099687 5.347010 44 H 2.718228 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089402 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161827 3.764071 2.486884 3.718497 1.402609 26 C 3.865302 6.247971 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875335 8.224130 7.968029 12.731898 9.097777 31 C 4.534172 6.862468 6.616148 11.492463 7.770220 32 H 6.775221 7.952564 7.069775 8.922595 7.168513 33 H 5.731831 7.624301 7.225369 11.305267 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829049 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883513 4.634031 2.675948 3.408586 40 H 3.784229 4.035144 2.687722 4.592601 2.152538 41 H 4.888303 7.131444 6.270167 9.754733 6.898843 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786903 8.671808 13.628011 9.876387 44 H 3.380708 5.140478 5.009548 9.886030 6.131313 45 H 2.556097 3.926743 3.539922 8.133368 4.485719 46 H 2.767021 4.796521 4.187921 8.574009 5.084247 47 H 2.690502 4.482197 4.395347 9.435557 5.581936 48 H 3.436352 5.706918 5.403329 10.241737 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077971 9.032041 7.923387 6.713093 27 C 8.699040 9.606435 9.360526 8.138309 7.054112 28 C 10.082300 10.989703 10.719049 9.474681 8.415070 29 C 10.847263 11.854343 11.709782 10.519748 9.378713 30 C 10.332478 11.439679 11.458105 10.362623 9.132402 31 C 8.979024 10.110194 10.190366 9.147520 7.885499 32 H 7.943638 8.395270 8.128072 7.365113 6.854931 33 H 9.105231 10.071976 10.136110 9.237149 8.178844 34 H 5.104344 5.999791 5.847218 4.730698 3.536781 35 H 6.804391 8.074367 8.403291 7.546325 6.171302 36 H 2.932221 4.252799 5.275672 5.288829 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248784 9.041553 8.664539 7.390556 6.407679 42 H 11.924359 12.920349 12.746738 11.536010 10.416951 43 H 11.065014 12.224412 12.325614 11.275711 10.012780 44 H 7.095793 8.254532 8.567899 7.791597 6.555212 45 H 5.426041 6.526874 6.826052 6.107600 4.917591 46 H 6.441027 7.428547 7.307738 6.150726 4.920190 47 H 6.779450 7.936119 8.091525 7.126711 5.814423 48 H 7.832110 8.935127 8.935179 7.822337 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629884 5.619040 6.440042 7.202213 7.211408 33 H 3.172096 3.703071 4.116904 4.106678 3.623234 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033282 9.220302 37 H 8.340925 9.144497 10.515088 11.166596 10.527328 38 H 10.056272 10.630389 12.016009 12.851369 12.390594 39 H 8.145715 8.175650 9.457370 10.594644 10.579495 40 H 5.894207 6.118592 7.456579 8.468934 8.314556 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936605 4.994405 4.058954 45 H 3.462985 4.491011 5.717395 6.142306 5.437677 46 H 3.324187 3.653530 4.732293 5.436893 5.220206 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666446 3.192166 3.926551 4.232582 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474602 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036656 4.986991 0.000000 35 H 2.835091 7.123749 4.777165 3.475619 0.000000 36 H 7.860573 8.756950 8.545817 5.217595 5.207686 37 H 9.150196 8.398913 9.278531 5.632669 6.818054 38 H 11.044899 9.150102 10.910371 7.023263 8.942720 39 H 9.441996 7.419364 9.515395 5.019767 8.084183 40 H 7.127353 6.491139 7.595183 2.753107 5.630436 41 H 3.369629 5.282281 4.264293 3.172367 4.523660 42 H 3.390745 7.983840 4.873779 6.933488 6.066398 43 H 2.136478 7.999713 4.121407 6.557029 4.578821 44 H 2.812321 5.156042 2.675531 3.644546 2.557504 45 H 4.109068 4.601950 3.786087 2.558157 3.022579 46 H 4.247109 7.425422 6.268203 2.646999 3.063004 47 H 4.426437 8.600799 6.839905 3.875613 2.512435 48 H 3.062675 7.887858 5.748540 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312344 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302771 4.960081 4.306718 0.000000 40 H 4.763965 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804971 10.087231 7.326278 5.427395 42 H 11.096039 12.249658 13.922748 11.569318 9.486840 43 H 9.734048 11.176880 13.144224 11.544619 9.236365 44 H 6.031441 7.107661 9.061859 8.306697 6.113747 45 H 4.832173 5.528373 7.345173 6.678924 4.606658 46 H 5.807449 6.876701 8.453537 6.377381 4.041531 47 H 5.372304 6.965117 8.864937 7.545343 5.158007 48 H 6.703055 8.112083 9.924217 8.087375 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994785 4.537605 0.000000 45 H 4.566656 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391086 6.054792 4.766830 4.410027 47 H 4.896182 6.870494 5.981924 4.905972 4.824393 48 H 3.557189 5.128729 4.539437 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845078688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000018 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1396 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2570. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3641 726. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000030 0.000000640 0.000000239 2 9 0.000000377 0.000001024 0.000000659 3 9 -0.000000331 0.000000410 -0.000000086 4 8 -0.000000123 -0.000000089 0.000000081 5 7 0.000000582 -0.000000203 0.000000562 6 7 0.000000623 -0.000000489 0.000000066 7 7 0.000001163 -0.000000417 0.000000616 8 7 -0.000000173 0.000000056 -0.000000113 9 7 -0.000000407 -0.000002004 -0.000001075 10 6 0.000000866 -0.000000641 0.000000273 11 6 0.000000801 -0.000000226 0.000000416 12 6 0.000000433 0.000000228 0.000000404 13 6 0.000000006 0.000000265 0.000000125 14 6 -0.000000134 0.000000662 0.000000143 15 6 -0.000000580 0.000000775 -0.000000103 16 6 -0.000000114 0.000000432 0.000000104 17 6 -0.000000075 0.000000168 0.000000106 18 6 -0.000000153 -0.000000084 -0.000000198 19 6 -0.000000436 -0.000001638 -0.000000986 20 6 -0.000000200 -0.000000512 -0.000000328 21 6 -0.000000089 -0.000000688 -0.000000270 22 6 -0.000000153 -0.000001061 -0.000000499 23 6 -0.000000262 -0.000001302 -0.000000732 24 6 -0.000000399 -0.000001116 -0.000000701 25 6 -0.000000375 -0.000000697 -0.000000580 26 6 -0.000000056 0.000000568 0.000000128 27 6 -0.000000186 0.000000398 0.000000044 28 6 -0.000000191 0.000000568 0.000000124 29 6 -0.000000074 0.000000926 0.000000315 30 6 0.000000094 0.000001092 0.000000536 31 6 0.000000151 0.000000855 0.000000516 32 1 0.000000888 -0.000001038 0.000000191 33 1 0.000000805 0.000000243 0.000000592 34 1 -0.000000169 -0.000000061 -0.000000226 35 1 -0.000000001 0.000000877 0.000000330 36 1 -0.000000022 0.000000191 0.000000061 37 1 0.000000079 -0.000000534 -0.000000165 38 1 -0.000000043 -0.000001200 -0.000000512 39 1 -0.000000587 -0.000001257 -0.000000916 40 1 -0.000000475 -0.000000580 -0.000000548 41 1 -0.000000295 0.000000124 -0.000000164 42 1 -0.000000087 0.000001084 0.000000358 43 1 0.000000222 0.000001368 0.000000694 44 1 0.000000595 0.000000434 0.000000573 45 1 0.000000476 0.000000005 0.000000299 46 1 -0.000000710 0.000000520 -0.000000261 47 1 -0.000000695 0.000000981 -0.000000076 48 1 -0.000000598 0.000000944 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002004 RMS 0.000000585 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 0.000000040 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= -1.46D-11 DEPred=-8.36D-12 R= 1.74D+00 Trust test= 1.74D+00 RLast= 6.85D-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 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.26947108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 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0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 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3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92767 0.00000 0.00000 -0.00001 -0.00001 0.92766 D31 3.04236 -0.00000 0.00000 -0.00001 -0.00001 3.04235 D32 -1.12670 -0.00000 0.00000 -0.00001 -0.00001 -1.12671 D33 3.05633 0.00000 0.00000 -0.00001 -0.00001 3.05632 D34 -1.11217 -0.00000 0.00000 -0.00001 -0.00001 -1.11218 D35 1.00195 -0.00000 0.00000 -0.00001 -0.00001 1.00195 D36 -1.13998 0.00000 0.00000 -0.00001 -0.00001 -1.13999 D37 0.97471 -0.00000 0.00000 -0.00001 -0.00001 0.97470 D38 3.08884 -0.00000 0.00000 -0.00001 -0.00001 3.08883 D39 -1.05738 -0.00000 0.00000 -0.00000 -0.00000 -1.05738 D40 1.07234 -0.00000 0.00000 -0.00000 -0.00000 1.07234 D41 3.13638 -0.00000 0.00000 -0.00000 -0.00000 3.13638 D42 3.11621 -0.00000 0.00000 -0.00000 -0.00000 3.11621 D43 -1.03726 -0.00000 0.00000 -0.00000 -0.00000 -1.03726 D44 1.02678 -0.00000 0.00000 -0.00000 -0.00000 1.02678 D45 1.00881 0.00000 0.00000 -0.00000 -0.00000 1.00880 D46 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D47 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0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.588354D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979011 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347511 -0.042773 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940274 5.942255 7 7 0 2.684230 12.647491 4.567207 8 7 0 -0.489078 7.380167 6.492152 9 7 0 3.766020 4.200583 11.973165 10 6 0 3.039605 11.825012 5.587944 11 6 0 1.462987 12.228897 4.281317 12 6 0 -0.109882 10.438926 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118756 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981159 4.682670 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363678 10.063707 22 6 0 0.820124 5.787962 10.913042 23 6 0 2.016451 5.274528 10.390344 24 6 0 2.266083 5.346437 9.012746 25 6 0 1.325731 5.921555 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187489 9.285899 1.973621 28 6 0 1.301708 9.710966 0.658682 29 6 0 0.337322 10.494430 0.043741 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436210 2.099747 32 1 0 3.996161 11.881737 6.090283 33 1 0 0.807173 12.628759 3.520593 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069900 8.960446 37 1 0 -1.020538 6.777227 10.485571 38 1 0 0.630990 5.740824 11.980029 39 1 0 3.191150 4.949463 8.608509 40 1 0 1.514319 5.970437 7.105667 41 1 0 1.960582 8.673584 2.420552 42 1 0 0.460201 10.807769 -0.986858 43 1 0 -1.568154 11.472147 0.357352 44 1 0 -0.941384 11.088191 4.835021 45 1 0 -0.252768 10.114985 6.145849 46 1 0 -0.488806 6.497083 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370871 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446426 3.885975 5.610349 2.851490 0.000000 6 N 5.936382 5.187849 6.199054 3.087219 1.350480 7 N 7.632558 5.329544 5.677010 4.513084 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177773 10 C 7.217033 5.847251 6.185885 4.073113 2.083092 11 C 6.596619 4.021805 5.278183 3.824265 1.345771 12 C 4.088692 3.015635 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345603 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978234 9.177930 20 C 3.982950 7.642466 9.473313 4.750202 6.058730 21 C 4.699424 8.734051 10.830310 6.072831 7.052422 22 C 6.073968 9.959523 11.626018 6.959851 7.963183 23 C 6.764815 10.225824 11.206183 6.764761 8.010562 24 C 6.297196 9.316565 9.900824 5.608237 7.150699 25 C 4.981853 7.997112 8.964121 4.470308 6.127114 26 C 5.267685 2.375001 3.626988 2.359588 3.018943 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035678 4.684277 29 C 7.843591 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687878 3.684021 32 H 8.004060 6.922260 6.827659 4.796022 3.125272 33 H 6.778794 3.415986 5.095982 4.316984 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361475 6.575294 7.302169 38 H 6.770360 10.821822 12.674760 7.980901 8.810995 39 H 7.122470 9.755544 9.738049 5.796379 7.478881 40 H 4.926281 7.377180 7.954330 3.623162 5.631063 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445821 44 H 4.151683 2.316255 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721918 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468070 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450116 6.443601 0.000000 9 N 9.191975 11.285776 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971492 0.000000 11 C 2.203600 1.322266 5.675256 11.354396 2.087132 12 C 2.434560 3.603242 3.376423 10.049543 3.473545 13 C 3.298539 4.421950 2.970838 10.012510 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172309 10.365028 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989410 17 C 6.035487 8.042896 2.306719 7.760583 7.351288 18 C 5.249680 7.376242 1.378657 6.862566 6.556936 19 C 8.258408 10.409511 6.486788 1.163181 9.122544 20 C 5.640050 7.879826 2.462897 5.393198 6.865519 21 C 6.551574 8.803861 3.732643 4.832384 7.731842 22 C 7.276980 9.528780 4.877847 3.510261 8.350373 23 C 7.204004 9.418887 5.089921 2.592233 8.186497 24 C 6.382725 8.558215 4.252101 3.510965 7.368822 25 C 5.549508 7.751114 2.871180 4.833634 6.668328 26 C 4.025754 4.383106 4.427476 11.346584 4.661265 27 C 4.400405 4.501913 5.182645 11.510870 4.789651 28 C 5.486626 5.080464 6.532144 12.823988 5.638005 29 C 6.179201 5.532215 7.208577 13.916884 6.309594 30 C 5.919140 5.431493 6.690828 13.791373 6.212118 31 C 4.911358 4.876150 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367338 9.677882 1.081925 33 H 3.232455 2.149209 6.169128 12.297760 3.147015 34 H 3.259032 5.052393 1.909166 8.164060 4.405570 35 H 5.086670 6.132220 3.322114 10.948007 6.144753 36 H 6.905417 8.931124 3.350740 7.717315 8.204688 37 H 6.918029 9.122079 4.073497 5.635882 8.121061 38 H 8.106620 10.337687 5.835991 3.492965 9.147542 39 H 6.643651 8.709117 4.891970 3.494597 7.511322 40 H 5.140447 7.238475 2.525339 5.647573 6.237470 41 H 4.191288 4.574247 4.924601 10.701391 4.596538 42 H 7.127237 6.259275 8.281617 14.917961 7.135554 43 H 6.715957 6.098122 7.452817 14.705652 6.979617 44 H 3.262331 3.955783 4.086576 10.979613 4.118018 45 H 2.523949 4.187082 2.766766 9.224339 3.751688 46 H 5.647111 6.983146 2.990330 9.638428 6.682048 47 H 6.642247 7.932047 3.470389 10.546056 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817904 3.915590 4.672658 18 C 6.679911 4.387732 4.270433 3.670837 4.346815 19 C 10.391916 8.972301 8.928732 8.920191 9.263473 20 C 7.398473 5.368954 5.283192 4.933639 5.478400 21 C 8.385254 6.411810 6.528684 6.146396 6.769185 22 C 9.267076 7.491998 7.595347 7.344708 7.885268 23 C 9.273067 7.683517 7.629579 7.543540 7.934340 24 C 8.390449 6.839742 6.598440 6.599147 6.872938 25 C 7.412182 5.641169 5.343153 5.237148 5.562525 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750013 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410022 2.664942 1.923682 2.471600 3.067171 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951753 5.671774 37 H 8.624463 6.564717 6.820900 6.312938 7.046937 38 H 10.102350 8.352787 8.556922 8.275477 8.863713 39 H 8.642991 7.296950 6.939627 7.074877 7.214822 40 H 6.866433 5.154978 4.627409 4.613628 4.791183 41 H 4.043551 3.828279 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015775 5.080936 4.701112 5.099686 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732535 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429053 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127007 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616149 11.492465 7.770222 32 H 6.775208 7.952545 7.069753 8.922558 7.168486 33 H 5.731834 7.624317 7.225373 11.305256 8.091918 34 H 2.424962 4.174891 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675949 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380717 5.140496 5.009562 9.886040 6.131326 45 H 2.556095 3.926749 3.539929 8.133378 4.485728 46 H 2.767021 4.796517 4.187920 8.574011 5.084247 47 H 2.690501 4.482191 4.395345 9.435559 5.581936 48 H 3.436352 5.706916 5.403329 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360529 8.138304 7.054107 28 C 10.082310 10.989712 10.719052 9.474677 8.415064 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439687 11.458108 10.362618 9.132397 31 C 8.979033 10.110203 10.190368 9.147515 7.885493 32 H 7.943628 8.395255 8.128037 7.365059 6.854880 33 H 9.105251 10.071990 10.136101 9.237120 8.178816 34 H 5.104351 5.999798 5.847220 4.730693 3.536773 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041563 8.664542 7.390552 6.407673 42 H 11.924368 12.920357 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325616 11.275706 10.012775 44 H 7.095819 8.254555 8.567910 7.791596 6.555209 45 H 5.426064 6.526895 6.826062 6.107599 4.917586 46 H 6.441024 7.428545 7.307740 6.150732 4.920196 47 H 6.779442 7.936113 8.091526 7.126719 5.814431 48 H 7.832109 8.935126 8.935181 7.822342 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619067 6.440079 7.202250 7.211438 33 H 3.172077 3.703036 4.116869 4.106656 3.623227 34 H 3.195930 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340942 9.144512 10.515103 11.166611 10.527343 38 H 10.056285 10.630402 12.016022 12.851381 12.390607 39 H 8.145704 8.175639 9.457360 10.594634 10.579484 40 H 5.894192 6.118578 7.456565 8.468922 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324186 3.653529 4.732291 5.436891 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474623 0.000000 33 H 3.117319 4.163051 0.000000 34 H 4.435089 5.036645 4.986970 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860575 8.756930 8.545836 5.217595 5.207686 37 H 9.150212 8.398919 9.278571 5.632681 6.818060 38 H 11.044912 9.150098 10.910397 7.023272 8.942724 39 H 9.441986 7.419294 9.515347 5.019757 8.084180 40 H 7.127340 6.491072 7.595134 2.753088 5.630433 41 H 3.369629 5.282306 4.264254 3.172370 4.523660 42 H 3.390745 7.983881 4.873757 6.933489 6.066398 43 H 2.136478 7.999742 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022570 46 H 4.247107 7.425424 6.268186 2.647002 3.063004 47 H 4.426435 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887868 5.748528 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087245 7.326267 5.427380 42 H 11.096040 12.249673 13.922761 11.569309 9.486828 43 H 9.734050 11.176895 13.144236 11.544609 9.236353 44 H 6.031460 7.107699 9.061889 8.306686 6.113732 45 H 4.832179 5.528407 7.345201 6.678914 4.606639 46 H 5.807445 6.876696 8.453533 6.377391 4.041544 47 H 5.372298 6.965105 8.864928 7.545356 5.158024 48 H 6.703051 8.112080 9.924215 8.087382 5.702739 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994777 4.537597 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845219341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000017 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2822 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2421 1731. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000042 0.000000616 0.000000271 2 9 0.000000246 0.000001077 0.000000608 3 9 -0.000000385 0.000000427 -0.000000061 4 8 -0.000000122 0.000000035 -0.000000266 5 7 0.000000669 -0.000000154 0.000000257 6 7 0.000000706 -0.000000572 0.000000357 7 7 0.000000861 -0.000000515 0.000000423 8 7 -0.000000183 0.000000028 -0.000000165 9 7 -0.000000410 -0.000002004 -0.000001085 10 6 0.000000863 -0.000000710 0.000000224 11 6 0.000000829 0.000000067 0.000000606 12 6 0.000000468 0.000000144 0.000000341 13 6 0.000000068 0.000000367 0.000000189 14 6 -0.000000188 0.000000568 0.000000151 15 6 -0.000000554 0.000000779 -0.000000024 16 6 -0.000000117 0.000000369 0.000000057 17 6 -0.000000073 0.000000239 -0.000000005 18 6 -0.000000163 -0.000000088 -0.000000067 19 6 -0.000000551 -0.000001565 -0.000001087 20 6 -0.000000187 -0.000000493 -0.000000326 21 6 -0.000000065 -0.000000671 -0.000000312 22 6 0.000000033 -0.000001122 -0.000000588 23 6 -0.000000285 -0.000001302 -0.000000649 24 6 -0.000000496 -0.000001107 -0.000000624 25 6 -0.000000328 -0.000000767 -0.000000537 26 6 0.000000060 0.000000510 0.000000297 27 6 -0.000000147 0.000000364 0.000000038 28 6 -0.000000204 0.000000584 0.000000094 29 6 -0.000000049 0.000000932 0.000000363 30 6 0.000000136 0.000001077 0.000000496 31 6 0.000000123 0.000000925 0.000000405 32 1 0.000000931 -0.000001057 0.000000189 33 1 0.000000855 0.000000198 0.000000688 34 1 -0.000000135 -0.000000181 -0.000000081 35 1 -0.000000039 0.000000875 0.000000353 36 1 0.000000015 0.000000175 0.000000076 37 1 0.000000067 -0.000000485 -0.000000160 38 1 -0.000000039 -0.000001170 -0.000000528 39 1 -0.000000614 -0.000001273 -0.000000916 40 1 -0.000000500 -0.000000586 -0.000000587 41 1 -0.000000259 0.000000089 -0.000000123 42 1 -0.000000084 0.000001063 0.000000398 43 1 0.000000223 0.000001354 0.000000713 44 1 0.000000591 0.000000426 0.000000570 45 1 0.000000479 0.000000058 0.000000373 46 1 -0.000000704 0.000000526 -0.000000264 47 1 -0.000000705 0.000000973 -0.000000073 48 1 -0.000000596 0.000000975 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002004 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000044 Search for a local minimum. Step number 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= 5.78D-11 DEPred=-7.59D-12 R=-7.61D+00 Trust test=-7.61D+00 RLast= 6.53D-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 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.22375659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-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 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11187 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 -0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 -0.00000 0.00000 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2.11973 -0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A79 2.11917 -0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 -0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 -0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00001 0.00001 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 -0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 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-0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.206329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979011 6.698543 2 9 0 -1.994852 10.816555 2.790161 3 9 0 2.389861 9.347521 -0.042764 4 8 0 1.083863 8.428603 4.478996 5 7 0 1.111216 11.213435 5.091373 6 7 0 2.123747 10.940270 5.942230 7 7 0 2.684200 12.647519 4.567205 8 7 0 -0.489079 7.380159 6.492150 9 7 0 3.766014 4.200576 11.973165 10 6 0 3.039602 11.825024 5.587919 11 6 0 1.462955 12.228920 4.281331 12 6 0 -0.109882 10.438918 5.113596 13 6 0 -0.053385 9.196317 4.181822 14 6 0 -1.352371 8.343988 4.379153 15 6 0 -1.368973 7.118750 3.455542 16 6 0 -1.474969 7.895317 5.809768 17 6 0 -2.183589 7.277627 8.053904 18 6 0 -0.863878 7.030631 7.772013 19 6 0 2.981154 4.682664 11.262832 20 6 0 0.123824 6.434239 8.682000 21 6 0 -0.110424 6.363708 10.063710 22 6 0 0.820137 5.787991 10.913046 23 6 0 2.016447 5.274523 10.390344 24 6 0 2.266065 5.346400 9.012742 25 6 0 1.325714 5.921520 8.172205 26 6 0 0.070947 9.646302 2.730035 27 6 0 1.187497 9.285902 1.973627 28 6 0 1.301718 9.710972 0.658690 29 6 0 0.337333 10.494437 0.043747 30 6 0 -0.781224 10.861125 0.785601 31 6 0 -0.893293 10.436209 2.099750 32 1 0 3.996167 11.881748 6.090240 33 1 0 0.807122 12.628791 3.520627 34 1 0 0.900370 7.982357 5.329518 35 1 0 -2.211013 8.978545 4.143416 36 1 0 -2.733785 7.069905 8.960448 37 1 0 -1.020511 6.777285 10.485576 38 1 0 0.631015 5.740879 11.980036 39 1 0 3.191119 4.949400 8.608502 40 1 0 1.514290 5.970377 7.105658 41 1 0 1.960590 8.673587 2.420558 42 1 0 0.460214 10.807778 -0.986851 43 1 0 -1.568146 11.472149 0.357355 44 1 0 -0.941390 11.088177 4.835034 45 1 0 -0.252759 10.114974 6.145855 46 1 0 -0.488799 6.497078 3.635188 47 1 0 -2.263931 6.518196 3.637240 48 1 0 -1.370862 7.426652 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926371 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446422 3.885968 5.610342 2.851498 0.000000 6 N 5.936392 5.187842 6.199018 3.087213 1.350480 7 N 7.632552 5.329525 5.677010 4.513104 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383734 9 N 9.349359 12.699856 13.144101 9.012920 10.177780 10 C 7.217040 5.847237 6.185853 4.073119 2.083091 11 C 6.596606 4.021790 5.278201 3.824290 1.345771 12 C 4.088684 3.015638 5.833344 2.422624 1.446184 13 C 4.036794 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715612 3.808966 5.597713 2.963035 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267828 17 C 1.714705 6.345599 9.526643 4.978047 5.926458 18 C 2.543279 6.358552 8.776419 4.073326 5.346277 19 C 8.189044 11.583238 12.244468 7.978233 9.177937 20 C 3.982949 7.642464 9.473312 4.750201 6.058734 21 C 4.699425 8.734039 10.830299 6.072820 7.052403 22 C 6.073968 9.959512 11.626008 6.959841 7.963168 23 C 6.764814 10.225822 11.206181 6.764760 8.010569 24 C 6.297194 9.316572 9.900832 5.608247 7.150728 25 C 4.981851 7.997120 8.964129 4.470320 6.127145 26 C 5.267683 2.375002 3.626988 2.359587 3.018937 27 C 6.424918 3.624495 2.348469 2.650014 3.666271 28 C 7.595265 4.078340 1.344689 4.035675 4.684268 29 C 7.843590 3.617407 2.352822 4.949384 5.156975 30 C 6.931104 2.343744 3.610120 4.799674 4.716474 31 C 5.610745 1.354533 4.068748 3.687877 3.684013 32 H 8.004073 6.922245 6.827611 4.796023 3.125272 33 H 6.778771 3.415968 5.096033 4.317017 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246696 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256435 10.606465 6.041846 6.850008 37 H 4.423625 8.745540 11.361456 6.575275 7.302130 38 H 6.770361 10.821806 12.674744 7.980886 8.810967 39 H 7.122468 9.755558 9.738064 5.796397 7.478926 40 H 4.926278 7.377197 7.954349 3.623190 5.631117 41 H 6.561191 4.513805 2.589675 2.250740 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126432 43 H 7.373268 2.555470 4.509984 5.769250 5.445810 44 H 4.151664 2.316261 6.157924 3.361807 2.072339 45 H 3.496623 3.845489 6.772844 2.721915 2.044254 46 H 4.208795 4.651897 5.471657 2.629841 5.188887 47 H 3.463763 4.389286 6.573073 3.945368 5.962499 48 H 4.611298 3.468073 4.882078 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450130 6.443616 0.000000 9 N 9.191991 11.285806 7.632634 0.000000 10 C 1.321785 1.358185 5.746829 9.971522 0.000000 11 C 2.203600 1.322266 5.675266 11.354414 2.087132 12 C 2.434560 3.603242 3.376420 10.049536 3.473545 13 C 3.298532 4.421955 2.970837 10.012506 4.295785 14 C 4.611647 5.903359 2.477700 10.051605 5.733075 15 C 5.743407 6.944875 3.172307 10.365025 6.792022 16 C 4.715935 6.436309 1.304995 8.894182 5.989421 17 C 6.035500 8.042896 2.306719 7.760582 7.351300 18 C 5.249694 7.376252 1.378657 6.862565 6.556953 19 C 8.258424 10.409539 6.486787 1.163181 9.122573 20 C 5.640066 7.879842 2.462896 5.393197 6.865541 21 C 6.551567 8.803850 3.732639 4.832384 7.731839 22 C 7.276977 9.528775 4.877845 3.510261 8.350375 23 C 7.204021 9.418912 5.089920 2.592233 8.186525 24 C 6.382764 8.558269 4.252102 3.510964 7.368876 25 C 5.549549 7.751166 2.871183 4.833633 6.668381 26 C 4.025734 4.383103 4.427475 11.346581 4.661248 27 C 4.400376 4.501915 5.182645 11.510867 4.789628 28 C 5.486593 5.080458 6.532144 12.823985 5.637974 29 C 6.179171 5.532199 7.208577 13.916881 6.309561 30 C 5.919117 5.431473 6.690827 13.791370 6.212090 31 C 4.911341 4.876134 5.366191 12.572852 5.437260 32 H 2.101011 2.151116 6.367359 9.677922 1.081925 33 H 3.232455 2.149209 6.169135 12.297775 3.147015 34 H 3.259036 5.052416 1.909168 8.164058 4.405584 35 H 5.086672 6.132216 3.322114 10.948005 6.144752 36 H 6.905431 8.931121 3.350740 7.717312 8.204700 37 H 6.918005 9.122042 4.073492 5.635883 8.121036 38 H 8.106603 10.337665 5.835988 3.492965 9.147528 39 H 6.643705 8.709196 4.891973 3.494596 7.511397 40 H 5.140510 7.238554 2.525344 5.647573 6.237547 41 H 4.191258 4.574259 4.924600 10.701387 4.596520 42 H 7.127206 6.259257 8.281617 14.917957 7.135519 43 H 6.715936 6.098096 7.452817 14.705649 6.979589 44 H 3.262334 3.955778 4.086566 10.979601 4.118018 45 H 2.523957 4.187081 2.766763 9.224326 3.751693 46 H 5.647105 6.983158 2.990328 9.638424 6.682048 47 H 6.642246 7.932051 3.470387 10.546054 7.752098 48 H 6.087267 6.954636 4.179376 11.327150 6.993951 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392030 1.554173 0.000000 14 C 4.798784 2.543997 1.566132 0.000000 15 C 5.900473 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969517 2.522640 1.504326 2.481265 17 C 7.214215 4.789513 4.817900 3.915590 4.672663 18 C 6.679913 4.387724 4.270430 3.670836 4.346816 19 C 10.391932 8.972294 8.928728 8.920189 9.263471 20 C 7.398479 5.368946 5.283189 4.933638 5.478400 21 C 8.385234 6.411783 6.528670 6.146392 6.769189 22 C 9.267062 7.491974 7.595335 7.344704 7.885271 23 C 9.273081 7.683510 7.629576 7.543539 7.934338 24 C 8.390490 6.839751 6.598446 6.599148 6.872932 25 C 7.412222 5.641180 5.343161 5.237150 5.562519 26 C 3.318753 2.518393 1.525001 2.538000 2.998040 27 C 3.750031 3.587763 2.534549 3.622800 3.664445 28 C 4.414701 4.729557 3.809677 4.770187 4.655598 29 C 4.715143 5.089838 4.354474 5.125941 5.093828 30 C 4.373480 4.400057 3.851707 4.424454 4.634587 31 C 3.677637 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220390 6.637049 7.642808 33 H 1.081057 2.859019 3.599934 4.874424 5.924540 34 H 4.410045 2.664943 1.923682 2.471601 3.067168 35 H 4.907341 2.736547 2.168930 1.093389 2.154307 36 H 8.131556 5.747468 5.877196 4.951753 5.671780 37 H 8.624418 6.564676 6.820877 6.312931 7.046943 38 H 10.102320 8.352754 8.556904 8.275472 8.863717 39 H 8.643054 7.296971 6.939641 7.074881 7.214813 40 H 6.866500 5.155008 4.627431 4.613633 4.791171 41 H 4.043576 3.828276 2.726058 3.862698 3.817682 42 H 5.547871 6.138120 5.438361 6.176546 6.057202 43 H 5.015762 5.080938 4.701113 5.099687 5.347010 44 H 2.718227 1.091119 2.189606 2.811993 4.224000 45 H 3.299833 1.091289 2.177408 2.732540 4.178645 46 H 6.089405 4.226981 2.788241 2.170327 1.092454 47 H 6.849591 4.710798 3.515027 2.171380 1.092991 48 H 5.882599 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429052 2.800965 24 C 5.545390 4.944535 3.764649 2.452509 2.425280 25 C 4.161828 3.764071 2.486884 3.718496 1.402609 26 C 3.865302 6.247970 5.756490 10.291531 6.763581 27 C 4.872210 7.236515 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875334 8.224130 7.968028 12.731898 9.097777 31 C 4.534172 6.862467 6.616147 11.492462 7.770219 32 H 6.775222 7.952565 7.069777 8.922598 7.168516 33 H 5.731831 7.624297 7.225367 11.305268 8.091918 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829048 2.741555 2.729861 4.583109 2.163347 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408585 40 H 3.784230 4.035143 2.687722 4.592601 2.152538 41 H 4.888304 7.131445 6.270167 9.754733 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786902 8.671807 13.628010 9.876387 44 H 3.380706 5.140475 5.009545 9.886027 6.131311 45 H 2.556096 3.926740 3.539919 8.133365 4.485716 46 H 2.767021 4.796522 4.187921 8.574008 5.084247 47 H 2.690502 4.482199 4.395348 9.435557 5.581937 48 H 3.436352 5.706919 5.403329 10.241737 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036859 9.077969 9.032040 7.923389 6.713096 27 C 8.699038 9.606433 9.360526 8.138312 7.054116 28 C 10.082298 10.989701 10.719049 9.474684 8.415073 29 C 10.847261 11.854341 11.709782 10.519751 9.378716 30 C 10.332475 11.439676 11.458105 10.362625 9.132404 31 C 8.979021 10.110191 10.190365 9.147522 7.885501 32 H 7.943633 8.395267 8.128075 7.365123 6.854941 33 H 9.105223 10.071970 10.136111 9.237156 8.178851 34 H 5.104342 5.999789 5.847218 4.730701 3.536784 35 H 6.804390 8.074366 8.403291 7.546326 6.171303 36 H 2.932222 4.252800 5.275671 5.288828 4.291812 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248782 9.041551 8.664539 7.390559 6.407682 42 H 11.924356 12.920346 12.746738 11.536013 10.416953 43 H 11.065010 12.224409 12.325614 11.275713 10.012782 44 H 7.095785 8.254525 8.567896 7.791599 6.555214 45 H 5.426034 6.526867 6.826049 6.107602 4.917594 46 H 6.441029 7.428549 7.307738 6.150725 4.920188 47 H 6.779453 7.936122 8.091525 7.126710 5.814421 48 H 7.832111 8.935127 8.935179 7.822336 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629880 5.619035 6.440036 7.202207 7.211403 33 H 3.172102 3.703080 4.116913 4.106685 3.623238 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033281 9.220301 37 H 8.340920 9.144492 10.515083 11.166591 10.527322 38 H 10.056268 10.630385 12.016005 12.851365 12.390590 39 H 8.145719 8.175654 9.457375 10.594648 10.579499 40 H 5.894212 6.118598 7.456584 8.468940 8.314561 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936606 4.994406 4.058954 45 H 3.462985 4.491011 5.717394 6.142306 5.437678 46 H 3.324188 3.653531 4.732294 5.436894 5.220207 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926551 4.232582 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474598 0.000000 33 H 3.117326 4.163051 0.000000 34 H 4.435089 5.036656 4.986996 0.000000 35 H 2.835091 7.123749 4.777164 3.475619 0.000000 36 H 7.860572 8.756951 8.545811 5.217595 5.207686 37 H 9.150191 8.398903 9.278517 5.632665 6.818052 38 H 11.044895 9.150094 10.910360 7.023259 8.942719 39 H 9.442000 7.419380 9.515407 5.019771 8.084184 40 H 7.127358 6.491155 7.595197 2.753114 5.630438 41 H 3.369629 5.282276 4.264303 3.172367 4.523660 42 H 3.390745 7.983833 4.873786 6.933488 6.066398 43 H 2.136478 7.999708 4.121408 6.557029 4.578821 44 H 2.812322 5.156042 2.675528 3.644545 2.557504 45 H 4.109068 4.601951 3.786086 2.558156 3.022580 46 H 4.247109 7.425421 6.268208 2.646998 3.063004 47 H 4.426437 8.600798 6.839907 3.875613 2.512435 48 H 3.062675 7.887856 5.748545 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312348 0.000000 38 H 4.712335 2.456641 0.000000 39 H 6.302769 4.960081 4.306718 0.000000 40 H 4.763963 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804967 10.087228 7.326283 5.427402 42 H 11.096039 12.249653 13.922744 11.569323 9.486845 43 H 9.734047 11.176874 13.144219 11.544622 9.236369 44 H 6.031437 7.107650 9.061850 8.306702 6.113754 45 H 4.832170 5.528362 7.345164 6.678928 4.606665 46 H 5.807451 6.876704 8.453538 6.377379 4.041527 47 H 5.372307 6.965122 8.864941 7.545340 5.158002 48 H 6.703056 8.112084 9.924218 8.087374 5.702729 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994786 4.537606 0.000000 45 H 4.566655 7.201653 6.089245 1.771889 0.000000 46 H 3.494570 6.391087 6.054793 4.766829 4.410026 47 H 4.896182 6.870494 5.981924 4.905971 4.824393 48 H 3.557189 5.128730 4.539438 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845396751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000023 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 986. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2472 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 986. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2421 1731. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000026 0.000000653 0.000000207 2 9 0.000000382 0.000001025 0.000000656 3 9 -0.000000330 0.000000408 -0.000000087 4 8 -0.000000134 -0.000000080 0.000000096 5 7 0.000000705 -0.000000083 0.000000546 6 7 0.000000571 -0.000000524 0.000000053 7 7 0.000001075 -0.000000356 0.000000511 8 7 -0.000000188 0.000000043 -0.000000052 9 7 -0.000000408 -0.000002003 -0.000001076 10 6 0.000000861 -0.000000717 0.000000363 11 6 0.000000746 -0.000000284 0.000000389 12 6 0.000000433 0.000000237 0.000000417 13 6 -0.000000010 0.000000252 0.000000105 14 6 -0.000000130 0.000000671 0.000000136 15 6 -0.000000582 0.000000778 -0.000000109 16 6 -0.000000140 0.000000441 0.000000115 17 6 -0.000000021 0.000000155 0.000000109 18 6 -0.000000104 -0.000000094 -0.000000214 19 6 -0.000000330 -0.000001703 -0.000000888 20 6 -0.000000214 -0.000000504 -0.000000364 21 6 -0.000000087 -0.000000683 -0.000000286 22 6 -0.000000254 -0.000001015 -0.000000469 23 6 -0.000000280 -0.000001289 -0.000000770 24 6 -0.000000396 -0.000001103 -0.000000798 25 6 -0.000000411 -0.000000679 -0.000000576 26 6 -0.000000048 0.000000561 0.000000136 27 6 -0.000000207 0.000000403 0.000000066 28 6 -0.000000179 0.000000565 0.000000119 29 6 -0.000000072 0.000000923 0.000000305 30 6 0.000000076 0.000001100 0.000000546 31 6 0.000000166 0.000000845 0.000000526 32 1 0.000000932 -0.000001028 0.000000214 33 1 0.000000852 0.000000225 0.000000633 34 1 -0.000000163 -0.000000057 -0.000000235 35 1 -0.000000001 0.000000868 0.000000335 36 1 -0.000000039 0.000000190 0.000000067 37 1 0.000000079 -0.000000545 -0.000000162 38 1 -0.000000043 -0.000001208 -0.000000501 39 1 -0.000000573 -0.000001258 -0.000000918 40 1 -0.000000467 -0.000000580 -0.000000534 41 1 -0.000000296 0.000000124 -0.000000167 42 1 -0.000000088 0.000001086 0.000000355 43 1 0.000000224 0.000001369 0.000000689 44 1 0.000000596 0.000000431 0.000000582 45 1 0.000000477 0.000000000 0.000000283 46 1 -0.000000712 0.000000520 -0.000000261 47 1 -0.000000695 0.000000980 -0.000000076 48 1 -0.000000598 0.000000940 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002003 RMS 0.000000585 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 0.000000043 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= -7.96D-11 DEPred=-1.21D-11 R= 6.60D+00 Trust test= 6.60D+00 RLast= 8.27D-05 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 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.24886954D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726748D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.223018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979011 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347511 -0.042773 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940274 5.942255 7 7 0 2.684230 12.647491 4.567207 8 7 0 -0.489078 7.380168 6.492152 9 7 0 3.766020 4.200582 11.973165 10 6 0 3.039604 11.825012 5.587944 11 6 0 1.462987 12.228897 4.281317 12 6 0 -0.109882 10.438927 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118756 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863877 7.030633 7.772015 19 6 0 2.981159 4.682670 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363678 10.063707 22 6 0 0.820124 5.787962 10.913042 23 6 0 2.016451 5.274528 10.390344 24 6 0 2.266083 5.346437 9.012746 25 6 0 1.325731 5.921555 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187489 9.285899 1.973621 28 6 0 1.301708 9.710966 0.658682 29 6 0 0.337322 10.494430 0.043740 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893299 10.436210 2.099747 32 1 0 3.996161 11.881738 6.090284 33 1 0 0.807173 12.628759 3.520592 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069900 8.960446 37 1 0 -1.020538 6.777227 10.485571 38 1 0 0.630990 5.740824 11.980029 39 1 0 3.191150 4.949463 8.608509 40 1 0 1.514319 5.970437 7.105667 41 1 0 1.960582 8.673584 2.420552 42 1 0 0.460201 10.807769 -0.986858 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941384 11.088191 4.835021 45 1 0 -0.252768 10.114985 6.145849 46 1 0 -0.488805 6.497082 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370871 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446426 3.885975 5.610349 2.851490 0.000000 6 N 5.936381 5.187849 6.199054 3.087219 1.350480 7 N 7.632557 5.329544 5.677010 4.513083 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144105 9.012922 10.177773 10 C 7.217033 5.847251 6.185885 4.073113 2.083091 11 C 6.596619 4.021805 5.278183 3.824264 1.345771 12 C 4.088692 3.015634 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233431 7.162257 2.933081 4.267824 17 C 1.714705 6.345603 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978235 9.177931 20 C 3.982950 7.642466 9.473314 4.750202 6.058731 21 C 4.699424 8.734051 10.830310 6.072831 7.052423 22 C 6.073968 9.959523 11.626018 6.959851 7.963184 23 C 6.764815 10.225824 11.206183 6.764761 8.010563 24 C 6.297196 9.316565 9.900825 5.608237 7.150699 25 C 4.981853 7.997112 8.964121 4.470308 6.127115 26 C 5.267684 2.375001 3.626988 2.359588 3.018943 27 C 6.424918 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035678 4.684277 29 C 7.843590 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687877 3.684021 32 H 8.004059 6.922260 6.827659 4.796023 3.125272 33 H 6.778794 3.415986 5.095981 4.316983 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361475 6.575294 7.302170 38 H 6.770360 10.821822 12.674760 7.980901 8.810995 39 H 7.122470 9.755544 9.738049 5.796379 7.478881 40 H 4.926281 7.377180 7.954330 3.623163 5.631063 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445821 44 H 4.151683 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450116 6.443601 0.000000 9 N 9.191976 11.285776 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971492 0.000000 11 C 2.203600 1.322266 5.675256 11.354397 2.087132 12 C 2.434559 3.603242 3.376423 10.049544 3.473545 13 C 3.298539 4.421950 2.970838 10.012510 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172309 10.365028 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989410 17 C 6.035486 8.042896 2.306719 7.760583 7.351288 18 C 5.249680 7.376242 1.378657 6.862565 6.556935 19 C 8.258409 10.409511 6.486788 1.163181 9.122544 20 C 5.640050 7.879826 2.462897 5.393198 6.865520 21 C 6.551574 8.803861 3.732643 4.832384 7.731842 22 C 7.276981 9.528780 4.877848 3.510261 8.350374 23 C 7.204005 9.418887 5.089921 2.592233 8.186497 24 C 6.382726 8.558215 4.252101 3.510965 7.368822 25 C 5.549509 7.751114 2.871180 4.833634 6.668328 26 C 4.025754 4.383106 4.427476 11.346584 4.661266 27 C 4.400405 4.501913 5.182645 11.510870 4.789651 28 C 5.486626 5.080464 6.532144 12.823988 5.638005 29 C 6.179201 5.532215 7.208577 13.916884 6.309594 30 C 5.919140 5.431493 6.690828 13.791373 6.212118 31 C 4.911358 4.876150 5.366192 12.572855 5.437281 32 H 2.101011 2.151116 6.367338 9.677882 1.081925 33 H 3.232455 2.149209 6.169128 12.297761 3.147015 34 H 3.259032 5.052393 1.909166 8.164060 4.405570 35 H 5.086670 6.132221 3.322114 10.948007 6.144753 36 H 6.905417 8.931124 3.350740 7.717315 8.204688 37 H 6.918029 9.122079 4.073497 5.635882 8.121061 38 H 8.106620 10.337687 5.835991 3.492965 9.147542 39 H 6.643652 8.709117 4.891970 3.494597 7.511322 40 H 5.140447 7.238475 2.525339 5.647573 6.237470 41 H 4.191288 4.574247 4.924601 10.701391 4.596539 42 H 7.127238 6.259275 8.281617 14.917961 7.135555 43 H 6.715957 6.098122 7.452817 14.705652 6.979617 44 H 3.262330 3.955783 4.086576 10.979613 4.118018 45 H 2.523948 4.187081 2.766766 9.224339 3.751688 46 H 5.647111 6.983146 2.990330 9.638427 6.682048 47 H 6.642247 7.932047 3.470389 10.546056 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454137 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679911 4.387732 4.270433 3.670837 4.346815 19 C 10.391917 8.972302 8.928732 8.920191 9.263473 20 C 7.398473 5.368955 5.283192 4.933639 5.478399 21 C 8.385254 6.411810 6.528685 6.146396 6.769185 22 C 9.267076 7.491998 7.595347 7.344708 7.885268 23 C 9.273068 7.683518 7.629579 7.543540 7.934340 24 C 8.390449 6.839743 6.598440 6.599147 6.872938 25 C 7.412183 5.641169 5.343153 5.237148 5.562525 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750013 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410022 2.664942 1.923682 2.471600 3.067171 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624464 6.564717 6.820900 6.312939 7.046937 38 H 10.102350 8.352787 8.556922 8.275477 8.863712 39 H 8.642992 7.296951 6.939627 7.074877 7.214821 40 H 6.866434 5.154978 4.627410 4.613628 4.791182 41 H 4.043551 3.828279 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015775 5.080936 4.701112 5.099686 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732535 4.178642 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366525 28 C 6.127007 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616149 11.492465 7.770222 32 H 6.775208 7.952545 7.069753 8.922559 7.168486 33 H 5.731834 7.624317 7.225373 11.305256 8.091918 34 H 2.424962 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675949 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380717 5.140496 5.009562 9.886040 6.131327 45 H 2.556095 3.926749 3.539929 8.133378 4.485729 46 H 2.767021 4.796517 4.187920 8.574011 5.084247 47 H 2.690501 4.482191 4.395345 9.435559 5.581935 48 H 3.436352 5.706915 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360529 8.138304 7.054107 28 C 10.082310 10.989713 10.719052 9.474677 8.415065 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439687 11.458108 10.362619 9.132397 31 C 8.979033 10.110203 10.190368 9.147515 7.885493 32 H 7.943628 8.395255 8.128037 7.365060 6.854881 33 H 9.105251 10.071990 10.136102 9.237120 8.178816 34 H 5.104352 5.999798 5.847220 4.730693 3.536774 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041563 8.664542 7.390552 6.407673 42 H 11.924368 12.920358 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325617 11.275706 10.012775 44 H 7.095819 8.254555 8.567910 7.791596 6.555209 45 H 5.426065 6.526896 6.826062 6.107599 4.917586 46 H 6.441024 7.428545 7.307740 6.150732 4.920196 47 H 6.779442 7.936113 8.091525 7.126719 5.814431 48 H 7.832108 8.935126 8.935181 7.822341 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629903 5.619068 6.440079 7.202250 7.211438 33 H 3.172076 3.703036 4.116869 4.106655 3.623226 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340942 9.144512 10.515103 11.166611 10.527343 38 H 10.056285 10.630402 12.016022 12.851381 12.390607 39 H 8.145704 8.175639 9.457360 10.594634 10.579485 40 H 5.894192 6.118578 7.456565 8.468922 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437673 46 H 3.324186 3.653529 4.732292 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666445 3.192164 3.926549 4.232580 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474623 0.000000 33 H 3.117319 4.163052 0.000000 34 H 4.435089 5.036645 4.986970 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860574 8.756929 8.545836 5.217595 5.207685 37 H 9.150212 8.398919 9.278571 5.632682 6.818060 38 H 11.044912 9.150098 10.910397 7.023272 8.942724 39 H 9.441986 7.419295 9.515347 5.019757 8.084180 40 H 7.127340 6.491072 7.595134 2.753088 5.630433 41 H 3.369629 5.282307 4.264253 3.172370 4.523660 42 H 3.390745 7.983881 4.873757 6.933489 6.066398 43 H 2.136478 7.999742 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644547 2.557509 45 H 4.109064 4.601945 3.786093 2.558159 3.022570 46 H 4.247107 7.425424 6.268185 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875614 2.512435 48 H 3.062673 7.887868 5.748528 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087245 7.326267 5.427380 42 H 11.096039 12.249673 13.922761 11.569309 9.486828 43 H 9.734050 11.176895 13.144236 11.544609 9.236353 44 H 6.031459 7.107699 9.061889 8.306686 6.113732 45 H 4.832179 5.528408 7.345201 6.678914 4.606640 46 H 5.807445 6.876695 8.453532 6.377390 4.041543 47 H 5.372298 6.965104 8.864928 7.545355 5.158024 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994778 4.537597 0.000000 45 H 4.566661 7.201651 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845303295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000023 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3014 2546. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1404. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2211 1155. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 0.000000598 0.000000310 2 9 0.000000220 0.000001085 0.000000625 3 9 -0.000000407 0.000000434 -0.000000042 4 8 -0.000000094 0.000000030 -0.000000301 5 7 0.000000510 -0.000000168 0.000000156 6 7 0.000000850 -0.000000617 0.000000513 7 7 0.000000762 -0.000000624 0.000000458 8 7 -0.000000121 -0.000000010 -0.000000133 9 7 -0.000000490 -0.000001957 -0.000001157 10 6 0.000000860 -0.000000614 0.000000116 11 6 0.000001036 0.000000216 0.000000623 12 6 0.000000429 0.000000062 0.000000320 13 6 0.000000091 0.000000365 0.000000228 14 6 -0.000000172 0.000000557 0.000000142 15 6 -0.000000554 0.000000781 -0.000000016 16 6 -0.000000184 0.000000392 0.000000016 17 6 -0.000000050 0.000000241 -0.000000035 18 6 -0.000000220 -0.000000095 0.000000017 19 6 -0.000000172 -0.000001794 -0.000000749 20 6 -0.000000190 -0.000000487 -0.000000315 21 6 -0.000000076 -0.000000650 -0.000000419 22 6 -0.000000174 -0.000001026 -0.000000526 23 6 -0.000000432 -0.000001216 -0.000000761 24 6 -0.000000473 -0.000001088 -0.000000869 25 6 -0.000000410 -0.000000731 -0.000000528 26 6 0.000000047 0.000000511 0.000000330 27 6 -0.000000078 0.000000344 -0.000000022 28 6 -0.000000227 0.000000607 0.000000060 29 6 -0.000000043 0.000000922 0.000000396 30 6 0.000000177 0.000001065 0.000000464 31 6 0.000000080 0.000000969 0.000000345 32 1 0.000000892 -0.000001073 0.000000177 33 1 0.000000838 0.000000184 0.000000694 34 1 -0.000000153 -0.000000189 -0.000000055 35 1 -0.000000045 0.000000893 0.000000349 36 1 0.000000036 0.000000182 0.000000049 37 1 0.000000093 -0.000000493 -0.000000154 38 1 -0.000000009 -0.000001186 -0.000000481 39 1 -0.000000568 -0.000001301 -0.000000896 40 1 -0.000000489 -0.000000595 -0.000000579 41 1 -0.000000257 0.000000084 -0.000000109 42 1 -0.000000086 0.000001058 0.000000415 43 1 0.000000225 0.000001349 0.000000723 44 1 0.000000576 0.000000447 0.000000555 45 1 0.000000477 0.000000056 0.000000411 46 1 -0.000000696 0.000000525 -0.000000260 47 1 -0.000000707 0.000000975 -0.000000070 48 1 -0.000000596 0.000000983 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001957 RMS 0.000000589 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 0.000000055 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 3.14D-11 DEPred=-1.22D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 8.34D-05 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= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-4.66750096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 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D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.733370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979012 6.698544 2 9 0 -1.994851 10.816554 2.790161 3 9 0 2.389863 9.347523 -0.042762 4 8 0 1.083863 8.428603 4.478996 5 7 0 1.111214 11.213436 5.091373 6 7 0 2.123749 10.940271 5.942226 7 7 0 2.684194 12.647525 4.567204 8 7 0 -0.489079 7.380157 6.492149 9 7 0 3.766013 4.200572 11.973166 10 6 0 3.039600 11.825028 5.587914 11 6 0 1.462949 12.228925 4.281332 12 6 0 -0.109882 10.438917 5.113597 13 6 0 -0.053384 9.196316 4.181822 14 6 0 -1.352370 8.343987 4.379152 15 6 0 -1.368971 7.118749 3.455541 16 6 0 -1.474969 7.895316 5.809768 17 6 0 -2.183588 7.277628 8.053904 18 6 0 -0.863878 7.030630 7.772013 19 6 0 2.981153 4.682662 11.262832 20 6 0 0.123823 6.434239 8.682000 21 6 0 -0.110421 6.363715 10.063711 22 6 0 0.820139 5.787997 10.913047 23 6 0 2.016446 5.274521 10.390344 24 6 0 2.266061 5.346391 9.012741 25 6 0 1.325710 5.921512 8.172204 26 6 0 0.070948 9.646302 2.730036 27 6 0 1.187498 9.285903 1.973628 28 6 0 1.301720 9.710974 0.658691 29 6 0 0.337334 10.494438 0.043748 30 6 0 -0.781223 10.861125 0.785602 31 6 0 -0.893293 10.436209 2.099750 32 1 0 3.996167 11.881753 6.090233 33 1 0 0.807113 12.628796 3.520631 34 1 0 0.900371 7.982356 5.329518 35 1 0 -2.211012 8.978543 4.143415 36 1 0 -2.733784 7.069907 8.960448 37 1 0 -1.020505 6.777298 10.485578 38 1 0 0.631020 5.740890 11.980038 39 1 0 3.191112 4.949385 8.608501 40 1 0 1.514283 5.970363 7.105657 41 1 0 1.960591 8.673588 2.420559 42 1 0 0.460216 10.807779 -0.986850 43 1 0 -1.568145 11.472150 0.357356 44 1 0 -0.941391 11.088175 4.835035 45 1 0 -0.252757 10.114972 6.145856 46 1 0 -0.488796 6.497077 3.635188 47 1 0 -2.263929 6.518195 3.637239 48 1 0 -1.370859 7.426650 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926370 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446420 3.885966 5.610341 2.851500 0.000000 6 N 5.936394 5.187840 6.199012 3.087212 1.350480 7 N 7.632551 5.329521 5.677010 4.513108 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383736 9 N 9.349359 12.699856 13.144102 9.012921 10.177784 10 C 7.217040 5.847234 6.185848 4.073120 2.083091 11 C 6.596603 4.021786 5.278204 3.824294 1.345771 12 C 4.088682 3.015639 5.833344 2.422625 1.446184 13 C 4.036794 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715614 3.808966 5.597713 2.963034 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267828 17 C 1.714705 6.345598 9.526643 4.978047 5.926458 18 C 2.543279 6.358551 8.776420 4.073326 5.346278 19 C 8.189045 11.583238 12.244469 7.978234 9.177941 20 C 3.982949 7.642463 9.473312 4.750201 6.058736 21 C 4.699425 8.734036 10.830297 6.072818 7.052400 22 C 6.073969 9.959510 11.626006 6.959839 7.963166 23 C 6.764814 10.225821 11.206181 6.764760 8.010572 24 C 6.297194 9.316574 9.900834 5.608249 7.150735 25 C 4.981850 7.997122 8.964132 4.470323 6.127153 26 C 5.267682 2.375002 3.626988 2.359587 3.018936 27 C 6.424918 3.624496 2.348469 2.650014 3.666270 28 C 7.595265 4.078340 1.344689 4.035675 4.684267 29 C 7.843590 3.617407 2.352822 4.949385 5.156973 30 C 6.931104 2.343744 3.610120 4.799674 4.716472 31 C 5.610744 1.354533 4.068748 3.687877 3.684011 32 H 8.004074 6.922241 6.827604 4.796024 3.125272 33 H 6.778766 3.415964 5.096041 4.317022 2.136106 34 H 4.101051 4.781561 5.739657 0.977851 3.246698 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256434 10.606465 6.041846 6.850007 37 H 4.423625 8.745535 11.361453 6.575271 7.302123 38 H 6.770362 10.821803 12.674741 7.980883 8.810963 39 H 7.122467 9.755561 9.738068 5.796401 7.478938 40 H 4.926277 7.377201 7.954354 3.623196 5.631129 41 H 6.561191 4.513805 2.589675 2.250740 3.782264 42 H 8.877061 4.504802 2.597534 5.993737 6.126430 43 H 7.373267 2.555470 4.509984 5.769250 5.445807 44 H 4.151659 2.316262 6.157925 3.361807 2.072339 45 H 3.496621 3.845491 6.772844 2.721914 2.044255 46 H 4.208797 4.651898 5.471658 2.629841 5.188887 47 H 3.463765 4.389287 6.573073 3.945368 5.962499 48 H 4.611300 3.468074 4.882078 3.364855 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450134 6.443620 0.000000 9 N 9.191997 11.285815 7.632634 0.000000 10 C 1.321785 1.358185 5.746833 9.971531 0.000000 11 C 2.203600 1.322266 5.675268 11.354420 2.087131 12 C 2.434561 3.603242 3.376419 10.049537 3.473545 13 C 3.298531 4.421956 2.970837 10.012506 4.295785 14 C 4.611647 5.903359 2.477700 10.051605 5.733075 15 C 5.743407 6.944876 3.172307 10.365024 6.792023 16 C 4.715937 6.436311 1.304995 8.894183 5.989423 17 C 6.035502 8.042896 2.306719 7.760582 7.351302 18 C 5.249698 7.376254 1.378657 6.862565 6.556956 19 C 8.258430 10.409547 6.486787 1.163181 9.122582 20 C 5.640070 7.879846 2.462896 5.393198 6.865547 21 C 6.551566 8.803848 3.732639 4.832384 7.731839 22 C 7.276977 9.528775 4.877844 3.510262 8.350377 23 C 7.204026 9.418919 5.089920 2.592233 8.186532 24 C 6.382774 8.558282 4.252103 3.510965 7.368889 25 C 5.549560 7.751179 2.871183 4.833634 6.668394 26 C 4.025731 4.383102 4.427475 11.346582 4.661246 27 C 4.400372 4.501915 5.182645 11.510868 4.789625 28 C 5.486588 5.080457 6.532144 12.823986 5.637969 29 C 6.179166 5.532196 7.208577 13.916881 6.309556 30 C 5.919113 5.431469 6.690827 13.791370 6.212085 31 C 4.911337 4.876131 5.366191 12.572852 5.437256 32 H 2.101011 2.151116 6.367364 9.677934 1.081925 33 H 3.232455 2.149209 6.169136 12.297779 3.147015 34 H 3.259037 5.052420 1.909168 8.164058 4.405587 35 H 5.086673 6.132215 3.322114 10.948005 6.144752 36 H 6.905433 8.931120 3.350740 7.717312 8.204702 37 H 6.917999 9.122034 4.073490 5.635884 8.121030 38 H 8.106601 10.337662 5.835987 3.492965 9.147526 39 H 6.643719 8.709215 4.891973 3.494596 7.511416 40 H 5.140525 7.238572 2.525345 5.647574 6.237566 41 H 4.191254 4.574261 4.924601 10.701388 4.596518 42 H 7.127200 6.259253 8.281617 14.917958 7.135512 43 H 6.715933 6.098091 7.452817 14.705649 6.979583 44 H 3.262335 3.955777 4.086564 10.979600 4.118018 45 H 2.523958 4.187081 2.766763 9.224325 3.751694 46 H 5.647104 6.983161 2.990327 9.638423 6.682049 47 H 6.642247 7.932052 3.470387 10.546054 7.752099 48 H 6.087266 6.954636 4.179376 11.327149 6.993950 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392032 1.554173 0.000000 14 C 4.798784 2.543996 1.566132 0.000000 15 C 5.900474 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969516 2.522640 1.504326 2.481265 17 C 7.214213 4.789511 4.817899 3.915590 4.672664 18 C 6.679913 4.387722 4.270430 3.670836 4.346816 19 C 10.391938 8.972294 8.928729 8.920189 9.263470 20 C 7.398481 5.368945 5.283188 4.933638 5.478399 21 C 8.385230 6.411779 6.528668 6.146391 6.769190 22 C 9.267060 7.491971 7.595333 7.344703 7.885271 23 C 9.273085 7.683509 7.629575 7.543538 7.934338 24 C 8.390499 6.839755 6.598448 6.599148 6.872930 25 C 7.412232 5.641184 5.343164 5.237150 5.562517 26 C 3.318754 2.518393 1.525001 2.538000 2.998041 27 C 3.750033 3.587763 2.534549 3.622801 3.664445 28 C 4.414703 4.729557 3.809677 4.770187 4.655598 29 C 4.715143 5.089838 4.354474 5.125941 5.093829 30 C 4.373478 4.400057 3.851707 4.424455 4.634588 31 C 3.677636 3.114002 2.564723 3.127909 3.615243 32 H 3.132067 4.460407 5.220390 6.637050 7.642808 33 H 1.081057 2.859019 3.599937 4.874424 5.924542 34 H 4.410049 2.664943 1.923682 2.471601 3.067167 35 H 4.907340 2.736547 2.168930 1.093389 2.154307 36 H 8.131554 5.747466 5.877196 4.951753 5.671781 37 H 8.624409 6.564668 6.820873 6.312930 7.046944 38 H 10.102315 8.352749 8.556901 8.275471 8.863718 39 H 8.643069 7.296977 6.939645 7.074881 7.214810 40 H 6.866515 5.155016 4.627436 4.613634 4.791167 41 H 4.043581 3.828276 2.726058 3.862698 3.817682 42 H 5.547871 6.138120 5.438361 6.176546 6.057203 43 H 5.015759 5.080938 4.701113 5.099687 5.347011 44 H 2.718226 1.091119 2.189605 2.811992 4.223999 45 H 3.299832 1.091289 2.177408 2.732540 4.178645 46 H 6.089408 4.226981 2.788241 2.170327 1.092454 47 H 6.849592 4.710798 3.515027 2.171380 1.092991 48 H 5.882600 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944534 3.764649 2.452510 2.425280 25 C 4.161828 3.764070 2.486884 3.718497 1.402609 26 C 3.865302 6.247969 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551006 10.521233 7.366522 28 C 6.127007 8.529814 7.904013 11.855473 8.746310 29 C 6.579276 8.992526 8.553769 12.908694 9.547262 30 C 5.875334 8.224129 7.968028 12.731898 9.097777 31 C 4.534172 6.862466 6.616147 11.492463 7.770219 32 H 6.775225 7.952568 7.069782 8.922609 7.168522 33 H 5.731830 7.624294 7.225366 11.305272 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829047 2.741556 2.729861 4.583109 2.163346 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187385 5.883511 4.634031 2.675948 3.408586 40 H 3.784230 4.035142 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270167 9.754734 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786902 8.671807 13.628011 9.876387 44 H 3.380704 5.140470 5.009542 9.886027 6.131308 45 H 2.556096 3.926738 3.539918 8.133364 4.485715 46 H 2.767021 4.796523 4.187921 8.574007 5.084246 47 H 2.690502 4.482201 4.395349 9.435557 5.581937 48 H 3.436352 5.706920 5.403329 10.241736 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036857 9.077967 9.032040 7.923391 6.713098 27 C 8.699036 9.606431 9.360526 8.138314 7.054118 28 C 10.082296 10.989700 10.719050 9.474687 8.415075 29 C 10.847259 11.854339 11.709782 10.519753 9.378718 30 C 10.332472 11.439674 11.458105 10.362627 9.132406 31 C 8.979018 10.110189 10.190365 9.147524 7.885503 32 H 7.943635 8.395270 8.128085 7.365139 6.854956 33 H 9.105219 10.071967 10.136114 9.237165 8.178859 34 H 5.104340 5.999787 5.847218 4.730703 3.536787 35 H 6.804389 8.074366 8.403291 7.546326 6.171304 36 H 2.932223 4.252800 5.275671 5.288827 4.291810 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248780 9.041550 8.664540 7.390562 6.407685 42 H 11.924354 12.920345 12.746738 11.536015 10.416956 43 H 11.065008 12.224407 12.325614 11.275714 10.012784 44 H 7.095779 8.254520 8.567895 7.791601 6.555216 45 H 5.426028 6.526862 6.826048 6.107604 4.917597 46 H 6.441029 7.428549 7.307737 6.150722 4.920185 47 H 6.779454 7.936123 8.091524 7.126707 5.814418 48 H 7.832111 8.935127 8.935178 7.822334 6.540119 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629877 5.619030 6.440030 7.202200 7.211397 33 H 3.172106 3.703087 4.116920 4.106689 3.623239 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302217 8.312807 9.601027 10.033281 9.220301 37 H 8.340916 9.144488 10.515079 11.166587 10.527318 38 H 10.056265 10.630382 12.016002 12.851362 12.390587 39 H 8.145723 8.175659 9.457379 10.594652 10.579502 40 H 5.894217 6.118604 7.456589 8.468944 8.314565 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744969 3.995999 4.936607 4.994407 4.058955 45 H 3.462985 4.491011 5.717394 6.142306 5.437678 46 H 3.324189 3.653532 4.732295 5.436895 5.220208 47 H 4.007459 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926552 4.232583 3.843514 31 32 33 34 35 31 C 0.000000 32 H 6.474594 0.000000 33 H 3.117326 4.163051 0.000000 34 H 4.435090 5.036659 4.987000 0.000000 35 H 2.835090 7.123749 4.777162 3.475619 0.000000 36 H 7.860571 8.756954 8.545807 5.217595 5.207686 37 H 9.150186 8.398899 9.278507 5.632662 6.818050 38 H 11.044892 9.150094 10.910354 7.023257 8.942718 39 H 9.442004 7.419401 9.515421 5.019775 8.084185 40 H 7.127362 6.491175 7.595211 2.753120 5.630439 41 H 3.369630 5.282272 4.264311 3.172367 4.523660 42 H 3.390745 7.983825 4.873790 6.933488 6.066398 43 H 2.136478 7.999702 4.121407 6.557029 4.578820 44 H 2.812323 5.156042 2.675526 3.644545 2.557503 45 H 4.109069 4.601953 3.786085 2.558155 3.022582 46 H 4.247110 7.425421 6.268212 2.646997 3.063004 47 H 4.426438 8.600799 6.839908 3.875612 2.512435 48 H 3.062676 7.887854 5.748547 3.742688 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312351 0.000000 38 H 4.712337 2.456642 0.000000 39 H 6.302768 4.960081 4.306718 0.000000 40 H 4.763961 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804963 10.087226 7.326288 5.427408 42 H 11.096038 12.249649 13.922741 11.569327 9.486849 43 H 9.734046 11.176870 13.144216 11.544626 9.236373 44 H 6.031433 7.107640 9.061843 8.306706 6.113759 45 H 4.832168 5.528353 7.345157 6.678933 4.606672 46 H 5.807452 6.876705 8.453539 6.377375 4.041523 47 H 5.372309 6.965126 8.864944 7.545335 5.157997 48 H 6.703057 8.112085 9.924219 8.087372 5.702726 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481231 5.994787 4.537607 0.000000 45 H 4.566655 7.201653 6.089246 1.771889 0.000000 46 H 3.494571 6.391088 6.054794 4.766828 4.410026 47 H 4.896183 6.870495 5.981924 4.905970 4.824394 48 H 3.557189 5.128731 4.539439 4.414294 4.738712 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844578680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000027 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3288. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3594 1032. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3288. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1350 736. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000020 0.000000661 0.000000189 2 9 0.000000403 0.000001018 0.000000647 3 9 -0.000000314 0.000000402 -0.000000099 4 8 -0.000000148 -0.000000077 0.000000127 5 7 0.000000741 -0.000000075 0.000000598 6 7 0.000000519 -0.000000492 -0.000000035 7 7 0.000001134 -0.000000301 0.000000504 8 7 -0.000000211 0.000000063 -0.000000066 9 7 -0.000000387 -0.000002015 -0.000001057 10 6 0.000000865 -0.000000765 0.000000428 11 6 0.000000654 -0.000000378 0.000000371 12 6 0.000000460 0.000000285 0.000000429 13 6 -0.000000026 0.000000257 0.000000087 14 6 -0.000000138 0.000000681 0.000000136 15 6 -0.000000587 0.000000774 -0.000000117 16 6 -0.000000120 0.000000429 0.000000142 17 6 -0.000000030 0.000000154 0.000000125 18 6 -0.000000066 -0.000000089 -0.000000276 19 6 -0.000000463 -0.000001624 -0.000001005 20 6 -0.000000202 -0.000000510 -0.000000366 21 6 -0.000000063 -0.000000701 -0.000000267 22 6 -0.000000178 -0.000001053 -0.000000476 23 6 -0.000000262 -0.000001296 -0.000000771 24 6 -0.000000392 -0.000001115 -0.000000700 25 6 -0.000000401 -0.000000682 -0.000000556 26 6 -0.000000045 0.000000564 0.000000103 27 6 -0.000000256 0.000000416 0.000000109 28 6 -0.000000161 0.000000551 0.000000135 29 6 -0.000000076 0.000000928 0.000000286 30 6 0.000000046 0.000001108 0.000000572 31 6 0.000000198 0.000000811 0.000000563 32 1 0.000000952 -0.000001021 0.000000224 33 1 0.000000850 0.000000236 0.000000620 34 1 -0.000000151 -0.000000052 -0.000000255 35 1 0.000000007 0.000000857 0.000000340 36 1 -0.000000061 0.000000190 0.000000086 37 1 0.000000067 -0.000000547 -0.000000156 38 1 -0.000000045 -0.000001210 -0.000000519 39 1 -0.000000588 -0.000001247 -0.000000913 40 1 -0.000000463 -0.000000580 -0.000000531 41 1 -0.000000301 0.000000128 -0.000000174 42 1 -0.000000087 0.000001091 0.000000340 43 1 0.000000221 0.000001373 0.000000682 44 1 0.000000607 0.000000420 0.000000596 45 1 0.000000483 0.000000003 0.000000252 46 1 -0.000000716 0.000000520 -0.000000263 47 1 -0.000000693 0.000000979 -0.000000079 48 1 -0.000000598 0.000000934 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002015 RMS 0.000000587 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 0.000000053 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= -6.37D-12 DEPred=-1.73D-11 R= 3.67D-01 Trust test= 3.67D-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 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-4.84525979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726750D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.888745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979012 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389847 9.347510 -0.042773 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123734 10.940275 5.942257 7 7 0 2.684232 12.647489 4.567207 8 7 0 -0.489078 7.380168 6.492153 9 7 0 3.766020 4.200582 11.973165 10 6 0 3.039604 11.825012 5.587946 11 6 0 1.462989 12.228896 4.281316 12 6 0 -0.109883 10.438927 5.113590 13 6 0 -0.053388 9.196323 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118756 3.455546 16 6 0 -1.474969 7.895325 5.809772 17 6 0 -2.183589 7.277626 8.053904 18 6 0 -0.863877 7.030634 7.772015 19 6 0 2.981159 4.682670 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110438 6.363677 10.063707 22 6 0 0.820124 5.787960 10.913042 23 6 0 2.016451 5.274528 10.390344 24 6 0 2.266084 5.346439 9.012746 25 6 0 1.325732 5.921557 8.172210 26 6 0 0.070942 9.646302 2.730031 27 6 0 1.187489 9.285899 1.973621 28 6 0 1.301707 9.710965 0.658682 29 6 0 0.337321 10.494430 0.043740 30 6 0 -0.781233 10.861122 0.785597 31 6 0 -0.893299 10.436210 2.099747 32 1 0 3.996160 11.881738 6.090287 33 1 0 0.807176 12.628757 3.520590 34 1 0 0.900367 7.982367 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020539 6.777224 10.485571 38 1 0 0.630989 5.740821 11.980029 39 1 0 3.191152 4.949465 8.608509 40 1 0 1.514320 5.970440 7.105667 41 1 0 1.960582 8.673583 2.420551 42 1 0 0.460200 10.807768 -0.986859 43 1 0 -1.568155 11.472147 0.357351 44 1 0 -0.941384 11.088192 4.835021 45 1 0 -0.252768 10.114986 6.145848 46 1 0 -0.488806 6.497083 3.635190 47 1 0 -2.263939 6.518204 3.637247 48 1 0 -1.370871 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446425 3.885976 5.610350 2.851489 0.000000 6 N 5.936380 5.187850 6.199056 3.087220 1.350480 7 N 7.632557 5.329545 5.677010 4.513082 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144105 9.012922 10.177773 10 C 7.217032 5.847252 6.185887 4.073113 2.083092 11 C 6.596619 4.021806 5.278181 3.824263 1.345771 12 C 4.088692 3.015634 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233431 7.162257 2.933081 4.267824 17 C 1.714705 6.345603 9.526643 4.978048 5.926461 18 C 2.543279 6.358554 8.776420 4.073327 5.346275 19 C 8.189046 11.583241 12.244471 7.978235 9.177931 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734052 10.830310 6.072832 7.052424 22 C 6.073968 9.959524 11.626019 6.959852 7.963185 23 C 6.764815 10.225824 11.206183 6.764761 8.010563 24 C 6.297196 9.316565 9.900824 5.608237 7.150698 25 C 4.981853 7.997112 8.964120 4.470307 6.127113 26 C 5.267684 2.375001 3.626988 2.359588 3.018944 27 C 6.424918 3.624495 2.348469 2.650017 3.666277 28 C 7.595265 4.078340 1.344689 4.035678 4.684277 29 C 7.843590 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716485 31 C 5.610747 1.354533 4.068748 3.687878 3.684022 32 H 8.004058 6.922261 6.827662 4.796023 3.125272 33 H 6.778795 3.415986 5.095978 4.316981 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745562 11.361476 6.575295 7.302172 38 H 6.770360 10.821823 12.674761 7.980902 8.810997 39 H 7.122470 9.755543 9.738048 5.796379 7.478879 40 H 4.926282 7.377179 7.954329 3.623161 5.631061 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445821 44 H 4.151684 2.316255 6.157918 3.361806 2.072340 45 H 3.496624 3.845479 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450115 6.443600 0.000000 9 N 9.191976 11.285775 7.632635 0.000000 10 C 1.321785 1.358185 5.746810 9.971491 0.000000 11 C 2.203600 1.322266 5.675255 11.354396 2.087132 12 C 2.434559 3.603242 3.376423 10.049544 3.473545 13 C 3.298540 4.421949 2.970838 10.012510 4.295789 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172309 10.365028 6.792024 16 C 4.715923 6.436302 1.304995 8.894184 5.989409 17 C 6.035485 8.042896 2.306719 7.760583 7.351287 18 C 5.249679 7.376241 1.378657 6.862566 6.556934 19 C 8.258408 10.409510 6.486788 1.163181 9.122543 20 C 5.640050 7.879825 2.462897 5.393198 6.865519 21 C 6.551574 8.803862 3.732643 4.832384 7.731842 22 C 7.276981 9.528781 4.877848 3.510261 8.350374 23 C 7.204004 9.418886 5.089921 2.592233 8.186496 24 C 6.382724 8.558213 4.252101 3.510965 7.368820 25 C 5.549507 7.751112 2.871180 4.833634 6.668325 26 C 4.025756 4.383106 4.427476 11.346585 4.661267 27 C 4.400407 4.501913 5.182645 11.510871 4.789653 28 C 5.486628 5.080464 6.532144 12.823989 5.638007 29 C 6.179203 5.532216 7.208577 13.916884 6.309596 30 C 5.919141 5.431494 6.690828 13.791373 6.212120 31 C 4.911359 4.876151 5.366192 12.572855 5.437282 32 H 2.101011 2.151116 6.367337 9.677881 1.081925 33 H 3.232455 2.149209 6.169128 12.297761 3.147015 34 H 3.259032 5.052392 1.909166 8.164061 4.405570 35 H 5.086670 6.132221 3.322115 10.948007 6.144753 36 H 6.905416 8.931124 3.350740 7.717315 8.204687 37 H 6.918030 9.122081 4.073497 5.635882 8.121062 38 H 8.106621 10.337688 5.835991 3.492965 9.147542 39 H 6.643650 8.709114 4.891970 3.494597 7.511319 40 H 5.140444 7.238471 2.525339 5.647573 6.237467 41 H 4.191290 4.574246 4.924601 10.701391 4.596540 42 H 7.127239 6.259276 8.281617 14.917961 7.135557 43 H 6.715958 6.098123 7.452817 14.705652 6.979619 44 H 3.262330 3.955783 4.086577 10.979614 4.118018 45 H 2.523948 4.187081 2.766767 9.224340 3.751688 46 H 5.647112 6.983146 2.990330 9.638427 6.682048 47 H 6.642247 7.932046 3.470389 10.546056 7.752097 48 H 6.087279 6.954634 4.179378 11.327153 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454137 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789524 4.817904 3.915590 4.672658 18 C 6.679911 4.387732 4.270433 3.670837 4.346815 19 C 10.391916 8.972302 8.928732 8.920191 9.263473 20 C 7.398473 5.368955 5.283192 4.933639 5.478399 21 C 8.385256 6.411811 6.528685 6.146397 6.769185 22 C 9.267077 7.491999 7.595348 7.344708 7.885267 23 C 9.273067 7.683518 7.629579 7.543540 7.934340 24 C 8.390447 6.839742 6.598440 6.599147 6.872938 25 C 7.412181 5.641169 5.343152 5.237148 5.562525 26 C 3.318745 2.518393 1.525001 2.537999 2.998039 27 C 3.750012 3.587764 2.534549 3.622799 3.664443 28 C 4.414687 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859021 3.599917 4.874420 5.924525 34 H 4.410021 2.664943 1.923682 2.471600 3.067171 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624466 6.564720 6.820901 6.312939 7.046936 38 H 10.102352 8.352789 8.556923 8.275477 8.863712 39 H 8.642989 7.296950 6.939626 7.074877 7.214822 40 H 6.866431 5.154977 4.627409 4.613628 4.791183 41 H 4.043549 3.828279 2.726059 3.862697 3.817680 42 H 5.547869 6.138120 5.438361 6.176545 6.057200 43 H 5.015775 5.080936 4.701112 5.099686 5.347008 44 H 2.718236 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732534 4.178642 46 H 6.089389 4.226983 2.788241 2.170327 1.092454 47 H 6.849585 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270345 1.429053 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291535 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366525 28 C 6.127006 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616150 11.492465 7.770222 32 H 6.775207 7.952543 7.069751 8.922557 7.168484 33 H 5.731834 7.624318 7.225373 11.305256 8.091918 34 H 2.424962 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741548 2.729862 4.583108 2.163347 38 H 6.866514 5.069326 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675949 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888303 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628014 9.876390 44 H 3.380718 5.140496 5.009563 9.886041 6.131327 45 H 2.556094 3.926749 3.539929 8.133379 4.485729 46 H 2.767021 4.796517 4.187920 8.574011 5.084246 47 H 2.690501 4.482191 4.395345 9.435559 5.581935 48 H 3.436352 5.706915 5.403328 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036873 9.077981 9.032043 7.923382 6.713087 27 C 8.699051 9.606445 9.360529 8.138304 7.054106 28 C 10.082311 10.989713 10.719052 9.474677 8.415064 29 C 10.847273 11.854353 11.709785 10.519744 9.378707 30 C 10.332488 11.439688 11.458108 10.362618 9.132396 31 C 8.979034 10.110203 10.190368 9.147515 7.885493 32 H 7.943627 8.395255 8.128036 7.365057 6.854878 33 H 9.105252 10.071992 10.136102 9.237118 8.178814 34 H 5.104352 5.999798 5.847220 4.730693 3.536773 35 H 6.804395 8.074371 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248795 9.041563 8.664542 7.390552 6.407672 42 H 11.924369 12.920358 12.746741 11.536006 10.416945 43 H 11.065024 12.224421 12.325617 11.275706 10.012775 44 H 7.095821 8.254557 8.567911 7.791596 6.555209 45 H 5.426066 6.526897 6.826063 6.107599 4.917586 46 H 6.441023 7.428545 7.307739 6.150732 4.920196 47 H 6.779441 7.936113 8.091525 7.126719 5.814431 48 H 7.832108 8.935126 8.935181 7.822341 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629904 5.619070 6.440082 7.202253 7.211440 33 H 3.172075 3.703033 4.116866 4.106653 3.623225 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340943 9.144513 10.515104 11.166612 10.527345 38 H 10.056286 10.630403 12.016023 12.851382 12.390608 39 H 8.145704 8.175638 9.457359 10.594633 10.579484 40 H 5.894191 6.118577 7.456564 8.468921 8.314543 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437673 46 H 3.324186 3.653529 4.732291 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474625 0.000000 33 H 3.117318 4.163052 0.000000 34 H 4.435089 5.036645 4.986968 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860574 8.756927 8.545837 5.217595 5.207685 37 H 9.150213 8.398920 9.278574 5.632682 6.818061 38 H 11.044913 9.150098 10.910399 7.023273 8.942725 39 H 9.441985 7.419291 9.515345 5.019757 8.084180 40 H 7.127339 6.491069 7.595131 2.753087 5.630433 41 H 3.369629 5.282309 4.264250 3.172370 4.523660 42 H 3.390745 7.983884 4.873755 6.933489 6.066398 43 H 2.136478 7.999744 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675543 3.644547 2.557509 45 H 4.109063 4.601944 3.786094 2.558159 3.022570 46 H 4.247107 7.425424 6.268184 2.647002 3.063004 47 H 4.426435 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887869 5.748526 3.742693 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312332 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763973 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804987 10.087245 7.326266 5.427379 42 H 11.096039 12.249674 13.922762 11.569308 9.486827 43 H 9.734050 11.176896 13.144237 11.544608 9.236352 44 H 6.031460 7.107702 9.061891 8.306686 6.113731 45 H 4.832180 5.528410 7.345203 6.678914 4.606639 46 H 5.807445 6.876695 8.453532 6.377390 4.041544 47 H 5.372297 6.965104 8.864927 7.545356 5.158025 48 H 6.703051 8.112080 9.924215 8.087381 5.702739 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994777 4.537597 0.000000 45 H 4.566662 7.201651 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766834 4.410027 47 H 4.896181 6.870491 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845249218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000028 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2745. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2422 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1142. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3641 726. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000072 0.000000614 0.000000279 2 9 0.000000222 0.000001087 0.000000613 3 9 -0.000000397 0.000000432 -0.000000057 4 8 -0.000000137 0.000000044 -0.000000306 5 7 0.000000686 -0.000000125 0.000000160 6 7 0.000000735 -0.000000545 0.000000423 7 7 0.000000760 -0.000000468 0.000000262 8 7 -0.000000232 0.000000017 -0.000000132 9 7 -0.000000466 -0.000001974 -0.000001135 10 6 0.000000822 -0.000000830 0.000000309 11 6 0.000000876 0.000000093 0.000000708 12 6 0.000000497 0.000000078 0.000000335 13 6 0.000000108 0.000000405 0.000000200 14 6 -0.000000187 0.000000554 0.000000158 15 6 -0.000000543 0.000000786 -0.000000015 16 6 -0.000000074 0.000000351 0.000000044 17 6 -0.000000042 0.000000233 -0.000000014 18 6 -0.000000142 -0.000000092 -0.000000048 19 6 -0.000000311 -0.000001705 -0.000000877 20 6 -0.000000201 -0.000000484 -0.000000321 21 6 -0.000000062 -0.000000661 -0.000000396 22 6 -0.000000074 -0.000001074 -0.000000557 23 6 -0.000000391 -0.000001243 -0.000000708 24 6 -0.000000500 -0.000001085 -0.000000786 25 6 -0.000000376 -0.000000752 -0.000000515 26 6 0.000000065 0.000000499 0.000000328 27 6 -0.000000128 0.000000356 0.000000019 28 6 -0.000000210 0.000000584 0.000000087 29 6 -0.000000038 0.000000936 0.000000361 30 6 0.000000141 0.000001076 0.000000486 31 6 0.000000118 0.000000937 0.000000375 32 1 0.000000943 -0.000001041 0.000000181 33 1 0.000000883 0.000000185 0.000000704 34 1 -0.000000139 -0.000000193 -0.000000055 35 1 -0.000000043 0.000000885 0.000000347 36 1 0.000000024 0.000000171 0.000000075 37 1 0.000000071 -0.000000490 -0.000000156 38 1 -0.000000024 -0.000001188 -0.000000505 39 1 -0.000000585 -0.000001280 -0.000000896 40 1 -0.000000493 -0.000000581 -0.000000582 41 1 -0.000000256 0.000000089 -0.000000120 42 1 -0.000000084 0.000001058 0.000000408 43 1 0.000000224 0.000001351 0.000000718 44 1 0.000000575 0.000000440 0.000000556 45 1 0.000000472 0.000000073 0.000000386 46 1 -0.000000704 0.000000529 -0.000000263 47 1 -0.000000713 0.000000968 -0.000000071 48 1 -0.000000596 0.000000979 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001974 RMS 0.000000587 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 0.000000045 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -1.73D-11 DEPred=-1.89D-11 R= 9.15D-01 Trust test= 9.15D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.90016344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.660855D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979011 6.698544 2 9 0 -1.994852 10.816556 2.790160 3 9 0 2.389859 9.347518 -0.042764 4 8 0 1.083862 8.428605 4.478996 5 7 0 1.111217 11.213436 5.091373 6 7 0 2.123746 10.940272 5.942233 7 7 0 2.684204 12.647516 4.567203 8 7 0 -0.489079 7.380161 6.492151 9 7 0 3.766015 4.200575 11.973165 10 6 0 3.039602 11.825024 5.587921 11 6 0 1.462960 12.228917 4.281327 12 6 0 -0.109881 10.438920 5.113596 13 6 0 -0.053385 9.196318 4.181822 14 6 0 -1.352371 8.343990 4.379154 15 6 0 -1.368974 7.118751 3.455543 16 6 0 -1.474969 7.895319 5.809769 17 6 0 -2.183589 7.277627 8.053905 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981155 4.682664 11.262831 20 6 0 0.123824 6.434240 8.682000 21 6 0 -0.110427 6.363701 10.063710 22 6 0 0.820134 5.787984 10.913045 23 6 0 2.016448 5.274523 10.390344 24 6 0 2.266068 5.346407 9.012742 25 6 0 1.325717 5.921527 8.172206 26 6 0 0.070947 9.646302 2.730035 27 6 0 1.187496 9.285901 1.973627 28 6 0 1.301717 9.710971 0.658689 29 6 0 0.337332 10.494435 0.043746 30 6 0 -0.781225 10.861124 0.785601 31 6 0 -0.893294 10.436209 2.099749 32 1 0 3.996167 11.881749 6.090244 33 1 0 0.807129 12.628786 3.520620 34 1 0 0.900369 7.982359 5.329519 35 1 0 -2.211013 8.978547 4.143417 36 1 0 -2.733785 7.069904 8.960448 37 1 0 -1.020517 6.777272 10.485575 38 1 0 0.631009 5.740866 11.980035 39 1 0 3.191125 4.949412 8.608504 40 1 0 1.514296 5.970389 7.105660 41 1 0 1.960588 8.673586 2.420558 42 1 0 0.460213 10.807775 -0.986852 43 1 0 -1.568147 11.472149 0.357354 44 1 0 -0.941389 11.088180 4.835032 45 1 0 -0.252759 10.114976 6.145854 46 1 0 -0.488800 6.497079 3.635189 47 1 0 -2.263933 6.518198 3.637242 48 1 0 -1.370863 7.426653 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926372 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446423 3.885969 5.610342 2.851497 0.000000 6 N 5.936392 5.187843 6.199022 3.087215 1.350480 7 N 7.632554 5.329527 5.677008 4.513101 2.192174 8 N 2.556075 5.270759 7.407016 2.761552 4.383734 9 N 9.349359 12.699857 13.144101 9.012921 10.177781 10 C 7.217040 5.847238 6.185856 4.073119 2.083091 11 C 6.596609 4.021791 5.278198 3.824286 1.345771 12 C 4.088686 3.015638 5.833345 2.422624 1.446184 13 C 4.036795 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715611 3.808965 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345600 9.526643 4.978047 5.926460 18 C 2.543279 6.358553 8.776419 4.073326 5.346278 19 C 8.189045 11.583239 12.244468 7.978234 9.177938 20 C 3.982949 7.642464 9.473311 4.750201 6.058735 21 C 4.699424 8.734042 10.830300 6.072823 7.052409 22 C 6.073968 9.959515 11.626009 6.959843 7.963174 23 C 6.764815 10.225823 11.206180 6.764760 8.010570 24 C 6.297195 9.316571 9.900829 5.608244 7.150723 25 C 4.981851 7.997119 8.964126 4.470317 6.127140 26 C 5.267683 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684269 29 C 7.843590 3.617407 2.352822 4.949384 5.156975 30 C 6.931105 2.343744 3.610120 4.799674 4.716475 31 C 5.610746 1.354533 4.068748 3.687877 3.684013 32 H 8.004073 6.922246 6.827617 4.796024 3.125272 33 H 6.778774 3.415969 5.096024 4.317011 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246695 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256437 10.606464 6.041846 6.850010 37 H 4.423625 8.745545 11.361459 6.575280 7.302140 38 H 6.770361 10.821810 12.674746 7.980890 8.810976 39 H 7.122468 9.755555 9.738059 5.796393 7.478918 40 H 4.926278 7.377194 7.954344 3.623183 5.631107 41 H 6.561191 4.513805 2.589675 2.250740 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126433 43 H 7.373269 2.555470 4.509984 5.769250 5.445811 44 H 4.151666 2.316261 6.157923 3.361807 2.072339 45 H 3.496624 3.845489 6.772845 2.721915 2.044254 46 H 4.208794 4.651897 5.471656 2.629842 5.188886 47 H 3.463761 4.389286 6.573072 3.945369 5.962498 48 H 4.611297 3.468072 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450130 6.443615 0.000000 9 N 9.191992 11.285805 7.632634 0.000000 10 C 1.321785 1.358185 5.746828 9.971521 0.000000 11 C 2.203600 1.322266 5.675265 11.354414 2.087132 12 C 2.434560 3.603242 3.376420 10.049538 3.473545 13 C 3.298533 4.421954 2.970837 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733075 15 C 5.743408 6.944874 3.172308 10.365025 6.792023 16 C 4.715935 6.436309 1.304995 8.894183 5.989420 17 C 6.035500 8.042898 2.306719 7.760582 7.351300 18 C 5.249694 7.376252 1.378657 6.862565 6.556952 19 C 8.258425 10.409539 6.486787 1.163181 9.122573 20 C 5.640066 7.879842 2.462896 5.393198 6.865541 21 C 6.551572 8.803856 3.732640 4.832384 7.731844 22 C 7.276981 9.528781 4.877845 3.510262 8.350380 23 C 7.204021 9.418912 5.089920 2.592233 8.186524 24 C 6.382759 8.558262 4.252102 3.510965 7.368869 25 C 5.549544 7.751159 2.871182 4.833634 6.668374 26 C 4.025737 4.383102 4.427475 11.346582 4.661250 27 C 4.400380 4.501913 5.182645 11.510867 4.789631 28 C 5.486598 5.080457 6.532143 12.823985 5.637977 29 C 6.179174 5.532199 7.208577 13.916881 6.309565 30 C 5.919120 5.431474 6.690827 13.791371 6.212093 31 C 4.911343 4.876135 5.366191 12.572853 5.437262 32 H 2.101011 2.151116 6.367358 9.677921 1.081925 33 H 3.232455 2.149208 6.169134 12.297775 3.147015 34 H 3.259037 5.052413 1.909168 8.164058 4.405583 35 H 5.086673 6.132216 3.322114 10.948006 6.144752 36 H 6.905431 8.931123 3.350740 7.717313 8.204700 37 H 6.918014 9.122053 4.073493 5.635883 8.121046 38 H 8.106611 10.337674 5.835988 3.492965 9.147537 39 H 6.643697 8.709184 4.891972 3.494596 7.511386 40 H 5.140499 7.238540 2.525343 5.647573 6.237534 41 H 4.191263 4.574256 4.924600 10.701387 4.596522 42 H 7.127209 6.259257 8.281616 14.917957 7.135522 43 H 6.715939 6.098098 7.452817 14.705650 6.979591 44 H 3.262334 3.955779 4.086567 10.979603 4.118018 45 H 2.523955 4.187081 2.766764 9.224328 3.751692 46 H 5.647106 6.983156 2.990328 9.638425 6.682049 47 H 6.642247 7.932050 3.470387 10.546054 7.752098 48 H 6.087269 6.954634 4.179377 11.327150 6.993952 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392029 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900471 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969517 2.522640 1.504326 2.481264 17 C 7.214217 4.789515 4.817901 3.915590 4.672662 18 C 6.679914 4.387725 4.270431 3.670836 4.346816 19 C 10.391932 8.972296 8.928729 8.920189 9.263471 20 C 7.398479 5.368948 5.283189 4.933638 5.478399 21 C 8.385240 6.411789 6.528673 6.146393 6.769188 22 C 9.267067 7.491979 7.595337 7.344705 7.885270 23 C 9.273081 7.683511 7.629576 7.543539 7.934338 24 C 8.390484 6.839749 6.598445 6.599148 6.872932 25 C 7.412216 5.641178 5.343159 5.237149 5.562519 26 C 3.318751 2.518393 1.525001 2.538000 2.998040 27 C 3.750027 3.587763 2.534549 3.622800 3.664444 28 C 4.414698 4.729557 3.809677 4.770186 4.655597 29 C 4.715142 5.089838 4.354474 5.125941 5.093827 30 C 4.373480 4.400057 3.851707 4.424454 4.634587 31 C 3.677637 3.114002 2.564723 3.127909 3.615242 32 H 3.132067 4.460407 5.220391 6.637050 7.642809 33 H 1.081057 2.859019 3.599931 4.874423 5.924537 34 H 4.410042 2.664943 1.923682 2.471601 3.067168 35 H 4.907341 2.736547 2.168930 1.093389 2.154307 36 H 8.131559 5.747470 5.877197 4.951753 5.671779 37 H 8.624429 6.564685 6.820882 6.312932 7.046941 38 H 10.102329 8.352761 8.556908 8.275473 8.863716 39 H 8.643044 7.296967 6.939638 7.074880 7.214814 40 H 6.866488 5.155001 4.627426 4.613632 4.791173 41 H 4.043572 3.828276 2.726058 3.862698 3.817681 42 H 5.547869 6.138120 5.438361 6.176546 6.057202 43 H 5.015762 5.080938 4.701113 5.099687 5.347010 44 H 2.718228 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089403 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722693 3.028626 2.502869 3.717749 1.403200 22 C 5.979279 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161827 3.764071 2.486884 3.718497 1.402609 26 C 3.865302 6.247970 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875335 8.224130 7.968029 12.731898 9.097777 31 C 4.534172 6.862468 6.616148 11.492463 7.770220 32 H 6.775221 7.952564 7.069776 8.922597 7.168514 33 H 5.731831 7.624301 7.225368 11.305268 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829049 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408586 40 H 3.784229 4.035144 2.687722 4.592601 2.152538 41 H 4.888303 7.131444 6.270167 9.754733 6.898843 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786903 8.671808 13.628011 9.876387 44 H 3.380707 5.140478 5.009548 9.886030 6.131313 45 H 2.556097 3.926743 3.539922 8.133368 4.485719 46 H 2.767021 4.796521 4.187921 8.574008 5.084246 47 H 2.690502 4.482197 4.395347 9.435557 5.581936 48 H 3.436352 5.706918 5.403329 10.241737 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036861 9.077971 9.032041 7.923387 6.713094 27 C 8.699040 9.606435 9.360526 8.138309 7.054113 28 C 10.082300 10.989703 10.719049 9.474682 8.415070 29 C 10.847263 11.854343 11.709782 10.519748 9.378713 30 C 10.332477 11.439678 11.458105 10.362623 9.132402 31 C 8.979023 10.110194 10.190366 9.147520 7.885499 32 H 7.943638 8.395271 8.128074 7.365116 6.854934 33 H 9.105230 10.071976 10.136111 9.237150 8.178845 34 H 5.104344 5.999791 5.847218 4.730699 3.536781 35 H 6.804391 8.074367 8.403291 7.546325 6.171302 36 H 2.932221 4.252799 5.275672 5.288829 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248784 9.041553 8.664539 7.390557 6.407679 42 H 11.924359 12.920348 12.746738 11.536010 10.416951 43 H 11.065013 12.224411 12.325614 11.275711 10.012780 44 H 7.095792 8.254531 8.567899 7.791598 6.555212 45 H 5.426040 6.526873 6.826051 6.107601 4.917591 46 H 6.441027 7.428547 7.307738 6.150726 4.920189 47 H 6.779450 7.936119 8.091525 7.126711 5.814422 48 H 7.832110 8.935127 8.935179 7.822337 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629883 5.619039 6.440041 7.202212 7.211407 33 H 3.172097 3.703072 4.116906 4.106679 3.623234 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033282 9.220302 37 H 8.340925 9.144496 10.515087 11.166595 10.527327 38 H 10.056271 10.630388 12.016008 12.851368 12.390594 39 H 8.145715 8.175650 9.457370 10.594644 10.579495 40 H 5.894208 6.118593 7.456579 8.468935 8.314557 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936606 4.994405 4.058954 45 H 3.462985 4.491011 5.717395 6.142306 5.437677 46 H 3.324187 3.653530 4.732293 5.436893 5.220206 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666446 3.192166 3.926551 4.232582 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474601 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036656 4.986992 0.000000 35 H 2.835091 7.123749 4.777164 3.475619 0.000000 36 H 7.860573 8.756950 8.545816 5.217595 5.207686 37 H 9.150196 8.398912 9.278529 5.632669 6.818054 38 H 11.044899 9.150102 10.910369 7.023262 8.942720 39 H 9.441997 7.419368 9.515397 5.019768 8.084183 40 H 7.127354 6.491142 7.595185 2.753108 5.630437 41 H 3.369629 5.282280 4.264295 3.172367 4.523660 42 H 3.390745 7.983839 4.873780 6.933488 6.066398 43 H 2.136478 7.999712 4.121407 6.557029 4.578821 44 H 2.812321 5.156042 2.675530 3.644546 2.557504 45 H 4.109068 4.601950 3.786087 2.558156 3.022579 46 H 4.247109 7.425422 6.268204 2.646998 3.063004 47 H 4.426437 8.600799 6.839905 3.875613 2.512435 48 H 3.062675 7.887858 5.748541 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312344 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302771 4.960081 4.306718 0.000000 40 H 4.763965 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804970 10.087231 7.326279 5.427396 42 H 11.096039 12.249657 13.922747 11.569319 9.486840 43 H 9.734048 11.176879 13.144223 11.544619 9.236365 44 H 6.031441 7.107659 9.061858 8.306698 6.113748 45 H 4.832173 5.528372 7.345172 6.678924 4.606659 46 H 5.807450 6.876702 8.453537 6.377381 4.041530 47 H 5.372305 6.965118 8.864938 7.545342 5.158006 48 H 6.703055 8.112083 9.924217 8.087375 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994785 4.537605 0.000000 45 H 4.566656 7.201653 6.089245 1.771889 0.000000 46 H 3.494569 6.391086 6.054792 4.766830 4.410026 47 H 4.896182 6.870494 5.981924 4.905971 4.824393 48 H 3.557189 5.128729 4.539438 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845043416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000019 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3641 726. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000032 0.000000640 0.000000238 2 9 0.000000380 0.000001023 0.000000661 3 9 -0.000000329 0.000000409 -0.000000087 4 8 -0.000000122 -0.000000092 0.000000091 5 7 0.000000578 -0.000000208 0.000000574 6 7 0.000000619 -0.000000485 0.000000054 7 7 0.000001177 -0.000000415 0.000000628 8 7 -0.000000171 0.000000059 -0.000000114 9 7 -0.000000405 -0.000002004 -0.000001073 10 6 0.000000867 -0.000000635 0.000000272 11 6 0.000000799 -0.000000236 0.000000408 12 6 0.000000432 0.000000234 0.000000406 13 6 0.000000002 0.000000261 0.000000123 14 6 -0.000000133 0.000000666 0.000000142 15 6 -0.000000581 0.000000774 -0.000000105 16 6 -0.000000114 0.000000432 0.000000107 17 6 -0.000000078 0.000000166 0.000000110 18 6 -0.000000153 -0.000000083 -0.000000205 19 6 -0.000000442 -0.000001635 -0.000000992 20 6 -0.000000199 -0.000000514 -0.000000328 21 6 -0.000000090 -0.000000689 -0.000000264 22 6 -0.000000153 -0.000001062 -0.000000498 23 6 -0.000000257 -0.000001304 -0.000000732 24 6 -0.000000397 -0.000001117 -0.000000695 25 6 -0.000000373 -0.000000696 -0.000000582 26 6 -0.000000060 0.000000570 0.000000123 27 6 -0.000000189 0.000000399 0.000000045 28 6 -0.000000190 0.000000568 0.000000125 29 6 -0.000000075 0.000000926 0.000000314 30 6 0.000000093 0.000001092 0.000000537 31 6 0.000000154 0.000000852 0.000000520 32 1 0.000000886 -0.000001038 0.000000191 33 1 0.000000802 0.000000245 0.000000588 34 1 -0.000000169 -0.000000058 -0.000000230 35 1 -0.000000000 0.000000876 0.000000330 36 1 -0.000000024 0.000000192 0.000000061 37 1 0.000000078 -0.000000535 -0.000000165 38 1 -0.000000044 -0.000001201 -0.000000513 39 1 -0.000000587 -0.000001255 -0.000000917 40 1 -0.000000475 -0.000000579 -0.000000548 41 1 -0.000000295 0.000000124 -0.000000165 42 1 -0.000000087 0.000001084 0.000000356 43 1 0.000000222 0.000001368 0.000000693 44 1 0.000000596 0.000000434 0.000000574 45 1 0.000000477 0.000000003 0.000000296 46 1 -0.000000710 0.000000520 -0.000000261 47 1 -0.000000694 0.000000981 -0.000000076 48 1 -0.000000598 0.000000943 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002004 RMS 0.000000585 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 0.000000042 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= 2.91D-11 DEPred=-9.66D-12 R=-3.01D+00 Trust test=-3.01D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.57861433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 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A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 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3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92767 0.00000 0.00000 -0.00001 -0.00001 0.92766 D31 3.04236 -0.00000 0.00000 -0.00001 -0.00001 3.04235 D32 -1.12670 -0.00000 0.00000 -0.00001 -0.00001 -1.12671 D33 3.05633 0.00000 0.00000 -0.00001 -0.00001 3.05632 D34 -1.11217 -0.00000 0.00000 -0.00001 -0.00001 -1.11218 D35 1.00196 -0.00000 0.00000 -0.00001 -0.00001 1.00194 D36 -1.13998 0.00000 0.00000 -0.00001 -0.00001 -1.13999 D37 0.97471 -0.00000 0.00000 -0.00001 -0.00001 0.97470 D38 3.08884 -0.00000 0.00000 -0.00001 -0.00001 3.08883 D39 -1.05738 -0.00000 0.00000 -0.00000 -0.00000 -1.05738 D40 1.07234 -0.00000 0.00000 -0.00000 -0.00000 1.07234 D41 3.13638 -0.00000 0.00000 -0.00000 -0.00000 3.13638 D42 3.11621 -0.00000 0.00000 -0.00000 -0.00000 3.11621 D43 -1.03726 -0.00000 0.00000 -0.00000 -0.00000 -1.03726 D44 1.02678 -0.00000 0.00000 -0.00000 -0.00000 1.02678 D45 1.00881 0.00000 0.00000 -0.00000 -0.00000 1.00880 D46 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D47 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0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.745347D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979011 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347510 -0.042773 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123734 10.940274 5.942256 7 7 0 2.684231 12.647490 4.567207 8 7 0 -0.489078 7.380168 6.492152 9 7 0 3.766021 4.200583 11.973165 10 6 0 3.039605 11.825012 5.587945 11 6 0 1.462988 12.228897 4.281317 12 6 0 -0.109882 10.438927 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118756 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981160 4.682670 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363677 10.063707 22 6 0 0.820124 5.787961 10.913042 23 6 0 2.016451 5.274528 10.390344 24 6 0 2.266084 5.346438 9.012746 25 6 0 1.325732 5.921556 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187489 9.285899 1.973621 28 6 0 1.301708 9.710966 0.658682 29 6 0 0.337322 10.494430 0.043740 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893299 10.436210 2.099747 32 1 0 3.996161 11.881737 6.090284 33 1 0 0.807174 12.628758 3.520592 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978553 4.143420 36 1 0 -2.733787 7.069900 8.960446 37 1 0 -1.020538 6.777226 10.485571 38 1 0 0.630990 5.740823 11.980029 39 1 0 3.191151 4.949465 8.608509 40 1 0 1.514320 5.970438 7.105667 41 1 0 1.960582 8.673584 2.420552 42 1 0 0.460201 10.807769 -0.986858 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941384 11.088191 4.835021 45 1 0 -0.252768 10.114985 6.145849 46 1 0 -0.488806 6.497083 3.635190 47 1 0 -2.263939 6.518204 3.637247 48 1 0 -1.370871 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446426 3.885976 5.610349 2.851490 0.000000 6 N 5.936381 5.187850 6.199055 3.087219 1.350480 7 N 7.632558 5.329545 5.677010 4.513083 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177773 10 C 7.217033 5.847252 6.185886 4.073113 2.083092 11 C 6.596619 4.021806 5.278182 3.824264 1.345771 12 C 4.088692 3.015634 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345603 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346275 19 C 8.189046 11.583240 12.244471 7.978234 9.177930 20 C 3.982950 7.642466 9.473314 4.750202 6.058730 21 C 4.699424 8.734052 10.830310 6.072832 7.052423 22 C 6.073968 9.959523 11.626019 6.959851 7.963184 23 C 6.764815 10.225824 11.206183 6.764761 8.010562 24 C 6.297196 9.316565 9.900824 5.608237 7.150698 25 C 4.981853 7.997112 8.964121 4.470307 6.127113 26 C 5.267685 2.375001 3.626988 2.359588 3.018943 27 C 6.424919 3.624495 2.348469 2.650017 3.666277 28 C 7.595265 4.078340 1.344689 4.035678 4.684277 29 C 7.843591 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687878 3.684021 32 H 8.004059 6.922260 6.827660 4.796022 3.125272 33 H 6.778795 3.415986 5.095980 4.316983 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361475 6.575295 7.302170 38 H 6.770360 10.821822 12.674760 7.980901 8.810996 39 H 7.122470 9.755544 9.738048 5.796379 7.478879 40 H 4.926281 7.377180 7.954329 3.623162 5.631061 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445821 44 H 4.151684 2.316255 6.157917 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721918 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468070 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450116 6.443600 0.000000 9 N 9.191975 11.285775 7.632635 0.000000 10 C 1.321785 1.358185 5.746810 9.971491 0.000000 11 C 2.203600 1.322266 5.675256 11.354396 2.087132 12 C 2.434560 3.603242 3.376423 10.049543 3.473545 13 C 3.298539 4.421950 2.970838 10.012510 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733072 15 C 5.743412 6.944869 3.172309 10.365028 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989410 17 C 6.035486 8.042896 2.306719 7.760583 7.351288 18 C 5.249679 7.376242 1.378657 6.862566 6.556935 19 C 8.258408 10.409510 6.486788 1.163181 9.122543 20 C 5.640050 7.879826 2.462897 5.393198 6.865519 21 C 6.551573 8.803861 3.732643 4.832384 7.731842 22 C 7.276980 9.528780 4.877848 3.510261 8.350373 23 C 7.204004 9.418886 5.089921 2.592233 8.186496 24 C 6.382724 8.558213 4.252101 3.510965 7.368820 25 C 5.549507 7.751113 2.871180 4.833634 6.668326 26 C 4.025755 4.383106 4.427476 11.346584 4.661266 27 C 4.400406 4.501913 5.182645 11.510870 4.789652 28 C 5.486627 5.080464 6.532144 12.823988 5.638006 29 C 6.179201 5.532215 7.208577 13.916884 6.309595 30 C 5.919141 5.431494 6.690828 13.791373 6.212119 31 C 4.911358 4.876150 5.366192 12.572855 5.437281 32 H 2.101011 2.151116 6.367338 9.677880 1.081925 33 H 3.232455 2.149209 6.169128 12.297760 3.147015 34 H 3.259032 5.052392 1.909166 8.164060 4.405570 35 H 5.086670 6.132221 3.322114 10.948007 6.144753 36 H 6.905417 8.931124 3.350740 7.717315 8.204688 37 H 6.918029 9.122080 4.073497 5.635882 8.121062 38 H 8.106620 10.337687 5.835991 3.492965 9.147542 39 H 6.643650 8.709115 4.891970 3.494597 7.511320 40 H 5.140445 7.238473 2.525339 5.647573 6.237468 41 H 4.191289 4.574246 4.924601 10.701391 4.596539 42 H 7.127238 6.259276 8.281617 14.917961 7.135555 43 H 6.715958 6.098123 7.452817 14.705652 6.979618 44 H 3.262330 3.955783 4.086576 10.979613 4.118018 45 H 2.523949 4.187082 2.766766 9.224339 3.751688 46 H 5.647111 6.983146 2.990330 9.638428 6.682048 47 H 6.642247 7.932046 3.470389 10.546056 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789524 4.817904 3.915590 4.672658 18 C 6.679911 4.387732 4.270433 3.670837 4.346815 19 C 10.391916 8.972301 8.928732 8.920191 9.263473 20 C 7.398472 5.368954 5.283192 4.933639 5.478400 21 C 8.385254 6.411810 6.528685 6.146397 6.769185 22 C 9.267076 7.491998 7.595347 7.344708 7.885268 23 C 9.273067 7.683517 7.629579 7.543540 7.934340 24 C 8.390448 6.839742 6.598439 6.599147 6.872938 25 C 7.412181 5.641168 5.343152 5.237148 5.562525 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750013 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677644 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220396 6.637047 7.642812 33 H 1.081057 2.859020 3.599917 4.874420 5.924526 34 H 4.410022 2.664942 1.923682 2.471600 3.067171 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624464 6.564718 6.820901 6.312939 7.046937 38 H 10.102351 8.352787 8.556922 8.275477 8.863713 39 H 8.642990 7.296950 6.939626 7.074877 7.214822 40 H 6.866432 5.154977 4.627409 4.613628 4.791183 41 H 4.043550 3.828279 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015775 5.080936 4.701112 5.099686 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732535 4.178642 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611024 5.699390 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270345 1.429053 2.800966 24 C 5.545389 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366525 28 C 6.127007 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616150 11.492465 7.770222 32 H 6.775208 7.952544 7.069752 8.922557 7.168485 33 H 5.731834 7.624317 7.225373 11.305255 8.091918 34 H 2.424962 4.174891 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675949 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380718 5.140496 5.009563 9.886040 6.131327 45 H 2.556095 3.926749 3.539929 8.133378 4.485729 46 H 2.767021 4.796517 4.187920 8.574011 5.084247 47 H 2.690501 4.482191 4.395345 9.435559 5.581936 48 H 3.436352 5.706915 5.403329 10.241740 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360529 8.138304 7.054107 28 C 10.082310 10.989713 10.719052 9.474677 8.415064 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439687 11.458108 10.362618 9.132396 31 C 8.979034 10.110203 10.190368 9.147515 7.885493 32 H 7.943627 8.395255 8.128036 7.365058 6.854878 33 H 9.105251 10.071990 10.136101 9.237119 8.178815 34 H 5.104352 5.999798 5.847220 4.730693 3.536773 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041563 8.664542 7.390552 6.407673 42 H 11.924368 12.920358 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325617 11.275706 10.012775 44 H 7.095820 8.254556 8.567910 7.791596 6.555209 45 H 5.426065 6.526896 6.826062 6.107598 4.917586 46 H 6.441024 7.428545 7.307740 6.150733 4.920196 47 H 6.779442 7.936113 8.091526 7.126719 5.814431 48 H 7.832109 8.935126 8.935181 7.822342 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629903 5.619068 6.440080 7.202251 7.211439 33 H 3.172076 3.703035 4.116868 4.106655 3.623226 34 H 3.195930 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220304 37 H 8.340942 9.144513 10.515103 11.166612 10.527344 38 H 10.056285 10.630402 12.016022 12.851382 12.390607 39 H 8.145704 8.175638 9.457359 10.594633 10.579484 40 H 5.894192 6.118577 7.456565 8.468922 8.314543 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936599 4.994398 4.058946 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324186 3.653528 4.732291 5.436891 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474624 0.000000 33 H 3.117319 4.163051 0.000000 34 H 4.435089 5.036645 4.986969 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860575 8.756929 8.545837 5.217595 5.207686 37 H 9.150213 8.398919 9.278572 5.632682 6.818061 38 H 11.044912 9.150098 10.910397 7.023273 8.942725 39 H 9.441985 7.419292 9.515346 5.019757 8.084180 40 H 7.127340 6.491070 7.595133 2.753088 5.630433 41 H 3.369629 5.282307 4.264252 3.172370 4.523660 42 H 3.390745 7.983882 4.873757 6.933489 6.066398 43 H 2.136478 7.999743 4.121411 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644547 2.557508 45 H 4.109063 4.601945 3.786094 2.558159 3.022570 46 H 4.247107 7.425424 6.268185 2.647002 3.063004 47 H 4.426435 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887869 5.748527 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804987 10.087245 7.326267 5.427380 42 H 11.096040 12.249673 13.922761 11.569308 9.486827 43 H 9.734050 11.176896 13.144236 11.544609 9.236352 44 H 6.031460 7.107700 9.061890 8.306686 6.113731 45 H 4.832180 5.528408 7.345202 6.678913 4.606639 46 H 5.807445 6.876696 8.453533 6.377391 4.041544 47 H 5.372297 6.965104 8.864928 7.545356 5.158025 48 H 6.703051 8.112080 9.924215 8.087382 5.702739 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481227 5.994777 4.537597 0.000000 45 H 4.566662 7.201651 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766833 4.410028 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539435 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845252844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000018 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2075 1016. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000043 0.000000615 0.000000272 2 9 0.000000242 0.000001078 0.000000607 3 9 -0.000000387 0.000000428 -0.000000060 4 8 -0.000000122 0.000000038 -0.000000276 5 7 0.000000668 -0.000000154 0.000000246 6 7 0.000000712 -0.000000576 0.000000370 7 7 0.000000851 -0.000000522 0.000000420 8 7 -0.000000182 0.000000027 -0.000000168 9 7 -0.000000409 -0.000002006 -0.000001084 10 6 0.000000862 -0.000000708 0.000000218 11 6 0.000000833 0.000000081 0.000000612 12 6 0.000000468 0.000000139 0.000000339 13 6 0.000000071 0.000000370 0.000000191 14 6 -0.000000189 0.000000565 0.000000152 15 6 -0.000000553 0.000000779 -0.000000021 16 6 -0.000000118 0.000000369 0.000000054 17 6 -0.000000074 0.000000242 -0.000000010 18 6 -0.000000166 -0.000000089 -0.000000058 19 6 -0.000000562 -0.000001557 -0.000001098 20 6 -0.000000186 -0.000000493 -0.000000325 21 6 -0.000000064 -0.000000670 -0.000000312 22 6 0.000000044 -0.000001126 -0.000000593 23 6 -0.000000283 -0.000001304 -0.000000643 24 6 -0.000000499 -0.000001107 -0.000000617 25 6 -0.000000325 -0.000000770 -0.000000536 26 6 0.000000062 0.000000508 0.000000301 27 6 -0.000000143 0.000000362 0.000000035 28 6 -0.000000205 0.000000585 0.000000093 29 6 -0.000000049 0.000000933 0.000000365 30 6 0.000000139 0.000001076 0.000000493 31 6 0.000000120 0.000000928 0.000000401 32 1 0.000000931 -0.000001058 0.000000188 33 1 0.000000856 0.000000196 0.000000691 34 1 -0.000000135 -0.000000184 -0.000000077 35 1 -0.000000040 0.000000876 0.000000353 36 1 0.000000017 0.000000175 0.000000077 37 1 0.000000066 -0.000000483 -0.000000160 38 1 -0.000000039 -0.000001168 -0.000000529 39 1 -0.000000616 -0.000001273 -0.000000916 40 1 -0.000000501 -0.000000586 -0.000000589 41 1 -0.000000258 0.000000088 -0.000000122 42 1 -0.000000084 0.000001063 0.000000399 43 1 0.000000223 0.000001354 0.000000714 44 1 0.000000591 0.000000426 0.000000569 45 1 0.000000479 0.000000060 0.000000377 46 1 -0.000000704 0.000000526 -0.000000264 47 1 -0.000000705 0.000000973 -0.000000073 48 1 -0.000000596 0.000000976 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002006 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000047 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 1.00D-11 DEPred=-8.75D-12 R=-1.14D+00 Trust test=-1.14D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.68415702D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11187 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 -0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 -0.00000 0.00000 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2.11973 -0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 -0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00001 0.00001 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 -0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D12 -3.11409 0.00000 0.00000 -0.00000 -0.00000 -3.11409 D13 0.03886 0.00000 0.00000 -0.00000 -0.00000 0.03885 D14 -1.55659 0.00000 0.00000 0.00002 0.00002 -1.55657 D15 2.58037 0.00000 0.00000 0.00002 0.00002 2.58040 D16 0.54177 0.00000 0.00000 0.00002 0.00002 0.54179 D17 1.55216 0.00000 0.00000 0.00002 0.00002 1.55219 D18 -0.59406 0.00000 0.00000 0.00003 0.00003 -0.59403 D19 -2.63266 0.00000 0.00000 0.00003 0.00003 -2.63264 D20 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 D25 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 -0.00000 0.00000 -0.00001 -0.00001 -3.12397 D28 0.01389 0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92766 -0.00000 0.00000 0.00001 0.00001 0.92767 D31 3.04235 0.00000 0.00000 0.00001 0.00001 3.04236 D32 -1.12671 0.00000 0.00000 0.00001 0.00001 -1.12670 D33 3.05632 -0.00000 0.00000 0.00001 0.00001 3.05633 D34 -1.11218 0.00000 0.00000 0.00001 0.00001 -1.11217 D35 1.00194 0.00000 0.00000 0.00001 0.00001 1.00196 D36 -1.13999 -0.00000 0.00000 0.00001 0.00001 -1.13998 D37 0.97470 0.00000 0.00000 0.00001 0.00001 0.97471 D38 3.08883 0.00000 0.00000 0.00001 0.00001 3.08884 D39 -1.05738 0.00000 0.00000 0.00000 0.00000 -1.05737 D40 1.07234 0.00000 0.00000 0.00000 0.00000 1.07234 D41 3.13638 0.00000 0.00000 0.00000 0.00000 3.13638 D42 3.11621 0.00000 0.00000 0.00000 0.00000 3.11621 D43 -1.03726 0.00000 0.00000 0.00000 0.00000 -1.03726 D44 1.02678 0.00000 0.00000 0.00000 0.00000 1.02678 D45 1.00880 -0.00000 0.00000 0.00000 0.00000 1.00881 D46 3.13852 0.00000 0.00000 0.00000 0.00000 3.13853 D47 -1.08063 -0.00000 0.00000 0.00000 0.00000 -1.08062 D48 -0.01116 -0.00000 0.00000 -0.00000 -0.00000 -0.01117 D49 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D50 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 D51 -1.05718 0.00000 0.00000 -0.00000 -0.00000 -1.05718 D52 -2.10988 -0.00000 0.00000 -0.00000 -0.00000 -2.10988 D53 1.04491 -0.00000 0.00000 -0.00000 -0.00000 1.04491 D54 1.00813 -0.00000 0.00000 -0.00000 -0.00000 1.00813 D55 3.10308 -0.00000 0.00000 -0.00000 -0.00000 3.10308 D56 -1.09004 -0.00000 0.00000 -0.00000 -0.00000 -1.09005 D57 -1.13159 0.00000 0.00000 0.00000 0.00000 -1.13159 D58 0.96336 0.00000 0.00000 0.00000 0.00000 0.96336 D59 3.05342 0.00000 0.00000 0.00000 0.00000 3.05342 D60 3.08706 -0.00000 0.00000 -0.00000 -0.00000 3.08706 D61 -1.10117 0.00000 0.00000 0.00000 0.00000 -1.10117 D62 0.98889 0.00000 0.00000 0.00000 0.00000 0.98889 D63 2.36256 -0.00000 0.00000 -0.00001 -0.00001 2.36256 D64 -0.80744 -0.00000 0.00000 -0.00000 -0.00000 -0.80745 D65 -1.76949 -0.00000 0.00000 -0.00001 -0.00001 -1.76950 D66 1.34369 0.00000 0.00000 -0.00000 -0.00000 1.34368 D67 0.30226 -0.00000 0.00000 -0.00001 -0.00001 0.30225 D68 -2.86775 0.00000 0.00000 -0.00000 -0.00000 -2.86775 D69 -0.01287 0.00000 0.00000 -0.00000 -0.00000 -0.01287 D70 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13941 D71 3.10378 -0.00000 0.00000 -0.00000 -0.00000 3.10378 D72 -0.02276 -0.00000 0.00000 -0.00000 -0.00000 -0.02277 D73 2.86926 -0.00000 0.00000 -0.00003 -0.00003 2.86923 D74 -0.27349 -0.00000 0.00000 -0.00003 -0.00003 -0.27352 D75 -0.28815 -0.00000 0.00000 -0.00003 -0.00003 -0.28818 D76 2.85228 -0.00000 0.00000 -0.00003 -0.00003 2.85225 D77 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D78 -0.02986 -0.00000 0.00000 -0.00000 -0.00000 -0.02986 D79 -0.01006 0.00000 0.00000 -0.00000 -0.00000 -0.01006 D80 3.11288 -0.00000 0.00000 -0.00000 -0.00000 3.11287 D81 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D82 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D83 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D94 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D101 -3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.392613D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979011 6.698543 2 9 0 -1.994852 10.816555 2.790161 3 9 0 2.389861 9.347521 -0.042763 4 8 0 1.083863 8.428603 4.478996 5 7 0 1.111215 11.213435 5.091373 6 7 0 2.123747 10.940270 5.942229 7 7 0 2.684198 12.647521 4.567205 8 7 0 -0.489079 7.380158 6.492149 9 7 0 3.766014 4.200575 11.973165 10 6 0 3.039601 11.825024 5.587918 11 6 0 1.462954 12.228921 4.281331 12 6 0 -0.109882 10.438918 5.113596 13 6 0 -0.053385 9.196317 4.181822 14 6 0 -1.352371 8.343988 4.379153 15 6 0 -1.368972 7.118750 3.455542 16 6 0 -1.474969 7.895317 5.809768 17 6 0 -2.183589 7.277627 8.053904 18 6 0 -0.863878 7.030630 7.772013 19 6 0 2.981154 4.682664 11.262832 20 6 0 0.123824 6.434239 8.682000 21 6 0 -0.110423 6.363710 10.063710 22 6 0 0.820138 5.787992 10.913046 23 6 0 2.016447 5.274523 10.390344 24 6 0 2.266064 5.346398 9.012741 25 6 0 1.325713 5.921518 8.172205 26 6 0 0.070947 9.646302 2.730035 27 6 0 1.187497 9.285902 1.973627 28 6 0 1.301719 9.710973 0.658690 29 6 0 0.337333 10.494437 0.043747 30 6 0 -0.781224 10.861125 0.785601 31 6 0 -0.893293 10.436209 2.099750 32 1 0 3.996167 11.881749 6.090239 33 1 0 0.807120 12.628792 3.520628 34 1 0 0.900370 7.982357 5.329518 35 1 0 -2.211012 8.978545 4.143416 36 1 0 -2.733785 7.069905 8.960448 37 1 0 -1.020509 6.777289 10.485576 38 1 0 0.631016 5.740882 11.980037 39 1 0 3.191118 4.949396 8.608502 40 1 0 1.514288 5.970374 7.105658 41 1 0 1.960590 8.673587 2.420558 42 1 0 0.460215 10.807778 -0.986851 43 1 0 -1.568146 11.472150 0.357355 44 1 0 -0.941390 11.088177 4.835034 45 1 0 -0.252758 10.114973 6.145855 46 1 0 -0.488798 6.497078 3.635188 47 1 0 -2.263931 6.518196 3.637240 48 1 0 -1.370861 7.426651 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926371 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446421 3.885968 5.610341 2.851499 0.000000 6 N 5.936393 5.187841 6.199016 3.087213 1.350480 7 N 7.632552 5.329524 5.677010 4.513105 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383734 9 N 9.349359 12.699856 13.144101 9.012920 10.177781 10 C 7.217040 5.847236 6.185851 4.073119 2.083091 11 C 6.596606 4.021789 5.278202 3.824291 1.345771 12 C 4.088684 3.015638 5.833344 2.422624 1.446184 13 C 4.036794 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715612 3.808966 5.597713 2.963034 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267828 17 C 1.714705 6.345599 9.526643 4.978047 5.926458 18 C 2.543279 6.358552 8.776419 4.073326 5.346277 19 C 8.189044 11.583238 12.244468 7.978233 9.177938 20 C 3.982949 7.642463 9.473312 4.750201 6.058734 21 C 4.699425 8.734038 10.830298 6.072820 7.052402 22 C 6.073968 9.959512 11.626007 6.959841 7.963167 23 C 6.764814 10.225821 11.206181 6.764760 8.010569 24 C 6.297194 9.316573 9.900832 5.608247 7.150729 25 C 4.981851 7.997121 8.964130 4.470320 6.127147 26 C 5.267683 2.375002 3.626988 2.359587 3.018937 27 C 6.424918 3.624495 2.348469 2.650014 3.666271 28 C 7.595265 4.078340 1.344689 4.035675 4.684268 29 C 7.843590 3.617407 2.352822 4.949384 5.156974 30 C 6.931104 2.343744 3.610120 4.799674 4.716473 31 C 5.610745 1.354533 4.068748 3.687877 3.684012 32 H 8.004073 6.922244 6.827609 4.796023 3.125272 33 H 6.778770 3.415967 5.096035 4.317018 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246696 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256435 10.606465 6.041846 6.850008 37 H 4.423625 8.745538 11.361455 6.575274 7.302128 38 H 6.770361 10.821805 12.674743 7.980885 8.810966 39 H 7.122468 9.755559 9.738065 5.796398 7.478929 40 H 4.926278 7.377198 7.954350 3.623191 5.631120 41 H 6.561191 4.513805 2.589675 2.250740 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126432 43 H 7.373268 2.555470 4.509984 5.769250 5.445809 44 H 4.151663 2.316261 6.157924 3.361807 2.072339 45 H 3.496622 3.845490 6.772844 2.721915 2.044254 46 H 4.208796 4.651897 5.471657 2.629841 5.188887 47 H 3.463763 4.389286 6.573073 3.945368 5.962499 48 H 4.611299 3.468073 4.882078 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450131 6.443617 0.000000 9 N 9.191992 11.285808 7.632634 0.000000 10 C 1.321785 1.358185 5.746829 9.971524 0.000000 11 C 2.203600 1.322266 5.675266 11.354415 2.087131 12 C 2.434561 3.603242 3.376419 10.049536 3.473545 13 C 3.298531 4.421955 2.970837 10.012506 4.295785 14 C 4.611647 5.903359 2.477700 10.051605 5.733075 15 C 5.743407 6.944875 3.172307 10.365025 6.792022 16 C 4.715935 6.436310 1.304995 8.894182 5.989421 17 C 6.035500 8.042896 2.306719 7.760582 7.351300 18 C 5.249695 7.376252 1.378657 6.862565 6.556953 19 C 8.258425 10.409541 6.486787 1.163181 9.122575 20 C 5.640067 7.879843 2.462896 5.393197 6.865542 21 C 6.551566 8.803849 3.732639 4.832384 7.731838 22 C 7.276976 9.528775 4.877845 3.510261 8.350375 23 C 7.204022 9.418914 5.089920 2.592233 8.186526 24 C 6.382766 8.558272 4.252103 3.510964 7.368879 25 C 5.549552 7.751169 2.871183 4.833633 6.668384 26 C 4.025733 4.383102 4.427475 11.346581 4.661248 27 C 4.400375 4.501915 5.182645 11.510867 4.789627 28 C 5.486592 5.080458 6.532144 12.823985 5.637973 29 C 6.179169 5.532198 7.208577 13.916881 6.309560 30 C 5.919116 5.431472 6.690827 13.791370 6.212089 31 C 4.911340 4.876134 5.366191 12.572852 5.437259 32 H 2.101011 2.151116 6.367360 9.677924 1.081925 33 H 3.232455 2.149209 6.169135 12.297775 3.147015 34 H 3.259036 5.052417 1.909168 8.164058 4.405584 35 H 5.086673 6.132216 3.322114 10.948005 6.144752 36 H 6.905432 8.931121 3.350740 7.717312 8.204700 37 H 6.918003 9.122040 4.073491 5.635883 8.121034 38 H 8.106602 10.337664 5.835987 3.492965 9.147527 39 H 6.643708 8.709200 4.891973 3.494596 7.511401 40 H 5.140513 7.238558 2.525345 5.647573 6.237552 41 H 4.191257 4.574259 4.924600 10.701387 4.596519 42 H 7.127204 6.259256 8.281617 14.917957 7.135517 43 H 6.715936 6.098095 7.452817 14.705649 6.979587 44 H 3.262334 3.955778 4.086565 10.979600 4.118018 45 H 2.523957 4.187081 2.766763 9.224325 3.751693 46 H 5.647104 6.983159 2.990328 9.638424 6.682048 47 H 6.642246 7.932051 3.470387 10.546054 7.752098 48 H 6.087267 6.954636 4.179376 11.327150 6.993951 11 12 13 14 15 11 C 0.000000 12 C 2.524002 0.000000 13 C 3.392031 1.554173 0.000000 14 C 4.798784 2.543997 1.566132 0.000000 15 C 5.900473 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969516 2.522640 1.504326 2.481265 17 C 7.214214 4.789512 4.817900 3.915590 4.672663 18 C 6.679913 4.387723 4.270430 3.670836 4.346816 19 C 10.391933 8.972294 8.928728 8.920189 9.263471 20 C 7.398479 5.368945 5.283188 4.933638 5.478400 21 C 8.385232 6.411782 6.528670 6.146392 6.769189 22 C 9.267061 7.491973 7.595334 7.344704 7.885271 23 C 9.273082 7.683509 7.629575 7.543539 7.934338 24 C 8.390492 6.839752 6.598447 6.599148 6.872931 25 C 7.412225 5.641181 5.343162 5.237150 5.562518 26 C 3.318753 2.518393 1.525001 2.538000 2.998040 27 C 3.750031 3.587763 2.534549 3.622800 3.664445 28 C 4.414702 4.729557 3.809677 4.770187 4.655598 29 C 4.715143 5.089838 4.354474 5.125941 5.093828 30 C 4.373480 4.400057 3.851707 4.424454 4.634588 31 C 3.677637 3.114002 2.564723 3.127909 3.615242 32 H 3.132067 4.460407 5.220390 6.637050 7.642808 33 H 1.081057 2.859019 3.599935 4.874424 5.924541 34 H 4.410046 2.664943 1.923682 2.471601 3.067168 35 H 4.907341 2.736547 2.168930 1.093389 2.154307 36 H 8.131556 5.747467 5.877196 4.951753 5.671780 37 H 8.624416 6.564674 6.820876 6.312931 7.046943 38 H 10.102319 8.352753 8.556903 8.275471 8.863718 39 H 8.643057 7.296973 6.939642 7.074881 7.214812 40 H 6.866504 5.155010 4.627432 4.613633 4.791170 41 H 4.043577 3.828276 2.726058 3.862698 3.817682 42 H 5.547871 6.138120 5.438361 6.176546 6.057203 43 H 5.015761 5.080938 4.701113 5.099687 5.347010 44 H 2.718226 1.091119 2.189606 2.811993 4.224000 45 H 3.299833 1.091289 2.177408 2.732540 4.178645 46 H 6.089406 4.226981 2.788241 2.170327 1.092454 47 H 6.849592 4.710798 3.515027 2.171380 1.092991 48 H 5.882600 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429052 2.800965 24 C 5.545390 4.944535 3.764649 2.452509 2.425280 25 C 4.161828 3.764070 2.486884 3.718496 1.402609 26 C 3.865302 6.247970 5.756490 10.291531 6.763581 27 C 4.872210 7.236515 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875334 8.224129 7.968028 12.731898 9.097777 31 C 4.534172 6.862467 6.616147 11.492462 7.770219 32 H 6.775222 7.952566 7.069778 8.922600 7.168517 33 H 5.731831 7.624296 7.225367 11.305268 8.091918 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829048 2.741555 2.729861 4.583109 2.163347 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187384 5.883511 4.634031 2.675948 3.408585 40 H 3.784230 4.035143 2.687722 4.592601 2.152538 41 H 4.888304 7.131445 6.270167 9.754733 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786902 8.671807 13.628010 9.876387 44 H 3.380706 5.140474 5.009545 9.886027 6.131310 45 H 2.556096 3.926740 3.539919 8.133364 4.485716 46 H 2.767021 4.796522 4.187922 8.574008 5.084247 47 H 2.690502 4.482200 4.395348 9.435557 5.581937 48 H 3.436352 5.706920 5.403329 10.241737 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036858 9.077968 9.032040 7.923390 6.713096 27 C 8.699037 9.606432 9.360526 8.138312 7.054116 28 C 10.082298 10.989701 10.719049 9.474685 8.415073 29 C 10.847260 11.854340 11.709782 10.519751 9.378716 30 C 10.332474 11.439675 11.458105 10.362625 9.132405 31 C 8.979020 10.110191 10.190365 9.147522 7.885502 32 H 7.943633 8.395267 8.128077 7.365126 6.854944 33 H 9.105222 10.071969 10.136111 9.237158 8.178853 34 H 5.104341 5.999788 5.847218 4.730701 3.536785 35 H 6.804390 8.074366 8.403291 7.546326 6.171303 36 H 2.932222 4.252800 5.275671 5.288828 4.291811 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248782 9.041551 8.664539 7.390560 6.407683 42 H 11.924356 12.920346 12.746738 11.536013 10.416954 43 H 11.065010 12.224408 12.325614 11.275713 10.012783 44 H 7.095784 8.254524 8.567896 7.791599 6.555214 45 H 5.426032 6.526866 6.826048 6.107603 4.917594 46 H 6.441029 7.428549 7.307738 6.150724 4.920188 47 H 6.779453 7.936122 8.091525 7.126709 5.814420 48 H 7.832111 8.935127 8.935179 7.822336 6.540120 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629879 5.619033 6.440034 7.202205 7.211402 33 H 3.172103 3.703082 4.116915 4.106687 3.623238 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302217 8.312807 9.601027 10.033281 9.220301 37 H 8.340919 9.144491 10.515082 11.166590 10.527321 38 H 10.056267 10.630384 12.016004 12.851364 12.390589 39 H 8.145720 8.175655 9.457376 10.594649 10.579499 40 H 5.894214 6.118600 7.456586 8.468941 8.314562 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936606 4.994406 4.058954 45 H 3.462985 4.491011 5.717394 6.142306 5.437678 46 H 3.324188 3.653531 4.732295 5.436894 5.220207 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926551 4.232583 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474597 0.000000 33 H 3.117326 4.163051 0.000000 34 H 4.435089 5.036657 4.986997 0.000000 35 H 2.835091 7.123749 4.777164 3.475619 0.000000 36 H 7.860572 8.756951 8.545810 5.217595 5.207686 37 H 9.150190 8.398902 9.278514 5.632664 6.818052 38 H 11.044894 9.150093 10.910358 7.023259 8.942718 39 H 9.442001 7.419385 9.515410 5.019772 8.084185 40 H 7.127359 6.491160 7.595200 2.753116 5.630438 41 H 3.369629 5.282275 4.264305 3.172367 4.523660 42 H 3.390745 7.983831 4.873787 6.933488 6.066398 43 H 2.136478 7.999707 4.121408 6.557029 4.578821 44 H 2.812322 5.156042 2.675527 3.644545 2.557504 45 H 4.109069 4.601952 3.786086 2.558156 3.022580 46 H 4.247110 7.425420 6.268209 2.646998 3.063004 47 H 4.426437 8.600798 6.839908 3.875613 2.512435 48 H 3.062676 7.887855 5.748546 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312348 0.000000 38 H 4.712335 2.456641 0.000000 39 H 6.302769 4.960081 4.306718 0.000000 40 H 4.763963 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804966 10.087227 7.326284 5.427403 42 H 11.096038 12.249652 13.922743 11.569324 9.486846 43 H 9.734047 11.176873 13.144218 11.544623 9.236370 44 H 6.031436 7.107647 9.061848 8.306703 6.113755 45 H 4.832170 5.528360 7.345162 6.678929 4.606667 46 H 5.807451 6.876704 8.453539 6.377378 4.041526 47 H 5.372307 6.965123 8.864942 7.545339 5.158001 48 H 6.703056 8.112084 9.924218 8.087374 5.702729 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994786 4.537606 0.000000 45 H 4.566655 7.201653 6.089245 1.771889 0.000000 46 H 3.494570 6.391088 6.054793 4.766829 4.410026 47 H 4.896182 6.870495 5.981924 4.905971 4.824393 48 H 3.557189 5.128730 4.539439 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845371545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2960 2800. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3135 1506. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000028 0.000000655 0.000000204 2 9 0.000000386 0.000001023 0.000000656 3 9 -0.000000328 0.000000407 -0.000000089 4 8 -0.000000134 -0.000000083 0.000000108 5 7 0.000000710 -0.000000081 0.000000559 6 7 0.000000562 -0.000000522 0.000000038 7 7 0.000001085 -0.000000349 0.000000515 8 7 -0.000000189 0.000000045 -0.000000049 9 7 -0.000000407 -0.000002004 -0.000001075 10 6 0.000000862 -0.000000718 0.000000370 11 6 0.000000738 -0.000000300 0.000000380 12 6 0.000000433 0.000000244 0.000000420 13 6 -0.000000015 0.000000248 0.000000102 14 6 -0.000000129 0.000000675 0.000000135 15 6 -0.000000583 0.000000778 -0.000000112 16 6 -0.000000141 0.000000442 0.000000119 17 6 -0.000000020 0.000000153 0.000000113 18 6 -0.000000100 -0.000000094 -0.000000222 19 6 -0.000000328 -0.000001705 -0.000000886 20 6 -0.000000215 -0.000000504 -0.000000367 21 6 -0.000000088 -0.000000684 -0.000000282 22 6 -0.000000261 -0.000001012 -0.000000465 23 6 -0.000000276 -0.000001290 -0.000000773 24 6 -0.000000393 -0.000001103 -0.000000800 25 6 -0.000000412 -0.000000677 -0.000000578 26 6 -0.000000051 0.000000562 0.000000130 27 6 -0.000000212 0.000000405 0.000000069 28 6 -0.000000177 0.000000564 0.000000120 29 6 -0.000000073 0.000000923 0.000000303 30 6 0.000000072 0.000001101 0.000000549 31 6 0.000000169 0.000000841 0.000000531 32 1 0.000000933 -0.000001027 0.000000215 33 1 0.000000852 0.000000227 0.000000630 34 1 -0.000000162 -0.000000054 -0.000000240 35 1 -0.000000000 0.000000867 0.000000335 36 1 -0.000000042 0.000000191 0.000000068 37 1 0.000000078 -0.000000547 -0.000000162 38 1 -0.000000044 -0.000001209 -0.000000501 39 1 -0.000000572 -0.000001257 -0.000000918 40 1 -0.000000466 -0.000000580 -0.000000532 41 1 -0.000000297 0.000000124 -0.000000169 42 1 -0.000000088 0.000001087 0.000000353 43 1 0.000000224 0.000001370 0.000000688 44 1 0.000000597 0.000000430 0.000000584 45 1 0.000000478 -0.000000002 0.000000279 46 1 -0.000000712 0.000000519 -0.000000261 47 1 -0.000000695 0.000000980 -0.000000076 48 1 -0.000000598 0.000000939 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002004 RMS 0.000000586 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 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= -5.05D-11 DEPred=-1.39D-11 R= 3.62D+00 Trust test= 3.62D+00 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-3.71907110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726749D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 -0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 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-0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 -0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00001 -0.00001 3.11677 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13262 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0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.412484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979011 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347510 -0.042773 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123734 10.940274 5.942256 7 7 0 2.684231 12.647490 4.567207 8 7 0 -0.489078 7.380168 6.492152 9 7 0 3.766020 4.200583 11.973165 10 6 0 3.039604 11.825012 5.587945 11 6 0 1.462988 12.228896 4.281317 12 6 0 -0.109883 10.438927 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118756 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863877 7.030633 7.772015 19 6 0 2.981159 4.682670 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363677 10.063707 22 6 0 0.820124 5.787961 10.913042 23 6 0 2.016451 5.274528 10.390344 24 6 0 2.266084 5.346438 9.012746 25 6 0 1.325732 5.921556 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187489 9.285899 1.973621 28 6 0 1.301708 9.710966 0.658682 29 6 0 0.337322 10.494430 0.043740 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893299 10.436210 2.099747 32 1 0 3.996160 11.881737 6.090285 33 1 0 0.807174 12.628758 3.520591 34 1 0 0.900367 7.982367 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069900 8.960446 37 1 0 -1.020538 6.777226 10.485571 38 1 0 0.630990 5.740822 11.980029 39 1 0 3.191151 4.949464 8.608509 40 1 0 1.514320 5.970438 7.105667 41 1 0 1.960582 8.673584 2.420551 42 1 0 0.460201 10.807768 -0.986859 43 1 0 -1.568155 11.472147 0.357351 44 1 0 -0.941384 11.088191 4.835021 45 1 0 -0.252768 10.114986 6.145849 46 1 0 -0.488806 6.497083 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370871 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446426 3.885976 5.610349 2.851490 0.000000 6 N 5.936381 5.187850 6.199055 3.087219 1.350480 7 N 7.632558 5.329545 5.677011 4.513083 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144105 9.012922 10.177773 10 C 7.217033 5.847252 6.185886 4.073113 2.083091 11 C 6.596619 4.021806 5.278182 3.824264 1.345771 12 C 4.088692 3.015634 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233431 7.162257 2.933081 4.267824 17 C 1.714705 6.345603 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346275 19 C 8.189046 11.583240 12.244471 7.978235 9.177930 20 C 3.982950 7.642466 9.473314 4.750202 6.058731 21 C 4.699424 8.734052 10.830310 6.072832 7.052423 22 C 6.073968 9.959523 11.626019 6.959851 7.963184 23 C 6.764815 10.225824 11.206183 6.764761 8.010563 24 C 6.297196 9.316565 9.900824 5.608237 7.150699 25 C 4.981853 7.997112 8.964121 4.470308 6.127114 26 C 5.267684 2.375001 3.626988 2.359588 3.018944 27 C 6.424918 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035678 4.684277 29 C 7.843590 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687877 3.684021 32 H 8.004059 6.922260 6.827661 4.796023 3.125272 33 H 6.778795 3.415986 5.095980 4.316983 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745562 11.361475 6.575295 7.302170 38 H 6.770360 10.821822 12.674760 7.980901 8.810996 39 H 7.122470 9.755544 9.738048 5.796379 7.478880 40 H 4.926281 7.377180 7.954330 3.623162 5.631062 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445821 44 H 4.151683 2.316255 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450116 6.443600 0.000000 9 N 9.191975 11.285775 7.632635 0.000000 10 C 1.321785 1.358185 5.746810 9.971491 0.000000 11 C 2.203600 1.322266 5.675256 11.354396 2.087132 12 C 2.434559 3.603242 3.376423 10.049544 3.473545 13 C 3.298539 4.421950 2.970838 10.012510 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172309 10.365028 6.792024 16 C 4.715924 6.436302 1.304995 8.894184 5.989409 17 C 6.035486 8.042896 2.306719 7.760583 7.351288 18 C 5.249679 7.376242 1.378657 6.862565 6.556935 19 C 8.258408 10.409510 6.486788 1.163181 9.122543 20 C 5.640050 7.879826 2.462897 5.393198 6.865519 21 C 6.551574 8.803862 3.732643 4.832384 7.731842 22 C 7.276981 9.528780 4.877848 3.510261 8.350373 23 C 7.204004 9.418886 5.089921 2.592233 8.186496 24 C 6.382725 8.558214 4.252101 3.510965 7.368821 25 C 5.549508 7.751113 2.871180 4.833634 6.668326 26 C 4.025755 4.383106 4.427476 11.346584 4.661266 27 C 4.400406 4.501913 5.182645 11.510871 4.789652 28 C 5.486627 5.080464 6.532144 12.823989 5.638006 29 C 6.179202 5.532215 7.208577 13.916884 6.309595 30 C 5.919141 5.431494 6.690828 13.791373 6.212119 31 C 4.911359 4.876150 5.366192 12.572855 5.437281 32 H 2.101011 2.151116 6.367338 9.677881 1.081925 33 H 3.232455 2.149209 6.169128 12.297760 3.147015 34 H 3.259032 5.052392 1.909166 8.164060 4.405570 35 H 5.086670 6.132221 3.322114 10.948007 6.144753 36 H 6.905417 8.931124 3.350740 7.717315 8.204687 37 H 6.918029 9.122080 4.073497 5.635882 8.121062 38 H 8.106620 10.337687 5.835991 3.492965 9.147542 39 H 6.643650 8.709115 4.891970 3.494597 7.511320 40 H 5.140446 7.238473 2.525339 5.647573 6.237468 41 H 4.191289 4.574247 4.924601 10.701391 4.596539 42 H 7.127238 6.259276 8.281617 14.917961 7.135556 43 H 6.715958 6.098123 7.452817 14.705652 6.979618 44 H 3.262330 3.955783 4.086576 10.979614 4.118018 45 H 2.523948 4.187081 2.766766 9.224340 3.751688 46 H 5.647111 6.983146 2.990330 9.638427 6.682048 47 H 6.642247 7.932046 3.470389 10.546056 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454137 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817904 3.915590 4.672658 18 C 6.679911 4.387732 4.270433 3.670837 4.346815 19 C 10.391916 8.972302 8.928732 8.920191 9.263473 20 C 7.398473 5.368955 5.283192 4.933639 5.478399 21 C 8.385255 6.411811 6.528685 6.146397 6.769185 22 C 9.267076 7.491998 7.595347 7.344708 7.885268 23 C 9.273067 7.683518 7.629579 7.543540 7.934340 24 C 8.390448 6.839743 6.598440 6.599147 6.872938 25 C 7.412182 5.641169 5.343153 5.237148 5.562525 26 C 3.318745 2.518393 1.525001 2.537999 2.998039 27 C 3.750012 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859020 3.599917 4.874420 5.924525 34 H 4.410021 2.664942 1.923682 2.471600 3.067171 35 H 4.907347 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624464 6.564718 6.820901 6.312939 7.046936 38 H 10.102351 8.352788 8.556922 8.275477 8.863712 39 H 8.642990 7.296950 6.939626 7.074877 7.214822 40 H 6.866432 5.154978 4.627409 4.613628 4.791183 41 H 4.043550 3.828279 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015775 5.080936 4.701112 5.099686 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732535 4.178642 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366525 28 C 6.127007 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616149 11.492465 7.770222 32 H 6.775207 7.952544 7.069752 8.922557 7.168485 33 H 5.731834 7.624317 7.225373 11.305255 8.091918 34 H 2.424962 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069326 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675949 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380718 5.140496 5.009563 9.886041 6.131327 45 H 2.556094 3.926749 3.539929 8.133379 4.485729 46 H 2.767021 4.796517 4.187920 8.574011 5.084247 47 H 2.690501 4.482191 4.395345 9.435559 5.581935 48 H 3.436352 5.706915 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077981 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360529 8.138304 7.054107 28 C 10.082310 10.989713 10.719052 9.474677 8.415064 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439688 11.458108 10.362618 9.132397 31 C 8.979034 10.110203 10.190368 9.147515 7.885493 32 H 7.943627 8.395255 8.128036 7.365058 6.854879 33 H 9.105252 10.071991 10.136102 9.237119 8.178815 34 H 5.104352 5.999798 5.847220 4.730693 3.536773 35 H 6.804395 8.074371 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248795 9.041563 8.664542 7.390552 6.407673 42 H 11.924369 12.920358 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325617 11.275706 10.012775 44 H 7.095820 8.254556 8.567911 7.791596 6.555209 45 H 5.426065 6.526896 6.826063 6.107599 4.917586 46 H 6.441024 7.428545 7.307740 6.150732 4.920196 47 H 6.779442 7.936113 8.091525 7.126719 5.814431 48 H 7.832108 8.935126 8.935181 7.822342 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629903 5.619069 6.440080 7.202252 7.211439 33 H 3.172076 3.703034 4.116868 4.106654 3.623226 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340942 9.144513 10.515103 11.166612 10.527344 38 H 10.056285 10.630402 12.016022 12.851382 12.390607 39 H 8.145704 8.175639 9.457359 10.594633 10.579484 40 H 5.894192 6.118577 7.456565 8.468922 8.314543 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717397 6.142305 5.437673 46 H 3.324186 3.653529 4.732291 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666444 3.192164 3.926549 4.232579 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474624 0.000000 33 H 3.117319 4.163052 0.000000 34 H 4.435089 5.036645 4.986969 0.000000 35 H 2.835091 7.123748 4.777173 3.475617 0.000000 36 H 7.860575 8.756928 8.545837 5.217595 5.207685 37 H 9.150213 8.398919 9.278572 5.632682 6.818061 38 H 11.044912 9.150098 10.910398 7.023273 8.942725 39 H 9.441986 7.419293 9.515346 5.019757 8.084180 40 H 7.127340 6.491070 7.595133 2.753088 5.630433 41 H 3.369629 5.282308 4.264252 3.172370 4.523660 42 H 3.390745 7.983883 4.873756 6.933489 6.066398 43 H 2.136478 7.999743 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644547 2.557509 45 H 4.109063 4.601945 3.786094 2.558159 3.022570 46 H 4.247107 7.425424 6.268185 2.647002 3.063004 47 H 4.426435 8.600798 6.839899 3.875615 2.512435 48 H 3.062673 7.887869 5.748527 3.742693 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804987 10.087245 7.326267 5.427380 42 H 11.096039 12.249673 13.922761 11.569309 9.486828 43 H 9.734050 11.176896 13.144236 11.544609 9.236353 44 H 6.031460 7.107701 9.061890 8.306686 6.113732 45 H 4.832180 5.528409 7.345202 6.678914 4.606639 46 H 5.807445 6.876695 8.453532 6.377390 4.041544 47 H 5.372297 6.965104 8.864927 7.545356 5.158024 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994777 4.537597 0.000000 45 H 4.566662 7.201651 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845337759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000025 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3594 1032. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2211 1155. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000077 0.000000619 0.000000270 2 9 0.000000233 0.000001084 0.000000610 3 9 -0.000000389 0.000000429 -0.000000062 4 8 -0.000000137 0.000000043 -0.000000288 5 7 0.000000697 -0.000000131 0.000000205 6 7 0.000000708 -0.000000530 0.000000371 7 7 0.000000800 -0.000000454 0.000000285 8 7 -0.000000235 0.000000026 -0.000000138 9 7 -0.000000466 -0.000001973 -0.000001135 10 6 0.000000833 -0.000000832 0.000000327 11 6 0.000000834 0.000000048 0.000000682 12 6 0.000000502 0.000000110 0.000000341 13 6 0.000000092 0.000000403 0.000000188 14 6 -0.000000191 0.000000565 0.000000155 15 6 -0.000000547 0.000000783 -0.000000019 16 6 -0.000000067 0.000000340 0.000000063 17 6 -0.000000049 0.000000232 -0.000000006 18 6 -0.000000123 -0.000000089 -0.000000085 19 6 -0.000000337 -0.000001692 -0.000000898 20 6 -0.000000197 -0.000000485 -0.000000325 21 6 -0.000000056 -0.000000669 -0.000000381 22 6 -0.000000052 -0.000001085 -0.000000566 23 6 -0.000000388 -0.000001241 -0.000000721 24 6 -0.000000503 -0.000001087 -0.000000747 25 6 -0.000000371 -0.000000752 -0.000000513 26 6 0.000000067 0.000000501 0.000000310 27 6 -0.000000153 0.000000363 0.000000042 28 6 -0.000000200 0.000000577 0.000000095 29 6 -0.000000041 0.000000937 0.000000352 30 6 0.000000126 0.000001081 0.000000499 31 6 0.000000134 0.000000918 0.000000395 32 1 0.000000947 -0.000001039 0.000000185 33 1 0.000000877 0.000000192 0.000000694 34 1 -0.000000132 -0.000000190 -0.000000066 35 1 -0.000000040 0.000000879 0.000000351 36 1 0.000000012 0.000000172 0.000000084 37 1 0.000000067 -0.000000494 -0.000000154 38 1 -0.000000027 -0.000001189 -0.000000506 39 1 -0.000000586 -0.000001277 -0.000000899 40 1 -0.000000491 -0.000000581 -0.000000578 41 1 -0.000000258 0.000000090 -0.000000124 42 1 -0.000000083 0.000001061 0.000000399 43 1 0.000000222 0.000001354 0.000000714 44 1 0.000000580 0.000000437 0.000000564 45 1 0.000000476 0.000000072 0.000000370 46 1 -0.000000705 0.000000528 -0.000000264 47 1 -0.000000711 0.000000968 -0.000000073 48 1 -0.000000597 0.000000976 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001973 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000040 Search for a local minimum. Step number 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= 6.37D-11 DEPred=-1.41D-11 R=-4.51D+00 Trust test=-4.51D+00 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.23226920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 -0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.829176D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979010 6.698544 2 9 0 -1.994852 10.816557 2.790160 3 9 0 2.389857 9.347516 -0.042765 4 8 0 1.083862 8.428605 4.478996 5 7 0 1.111218 11.213435 5.091373 6 7 0 2.123744 10.940271 5.942236 7 7 0 2.684208 12.647511 4.567204 8 7 0 -0.489079 7.380162 6.492151 9 7 0 3.766017 4.200578 11.973165 10 6 0 3.039603 11.825020 5.587924 11 6 0 1.462964 12.228914 4.281326 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343991 4.379154 15 6 0 -1.368975 7.118752 3.455543 16 6 0 -1.474970 7.895319 5.809770 17 6 0 -2.183589 7.277626 8.053904 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981156 4.682666 11.262831 20 6 0 0.123824 6.434240 8.682000 21 6 0 -0.110428 6.363698 10.063709 22 6 0 0.820133 5.787981 10.913045 23 6 0 2.016449 5.274525 10.390344 24 6 0 2.266071 5.346413 9.012743 25 6 0 1.325720 5.921532 8.172207 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187495 9.285901 1.973626 28 6 0 1.301716 9.710970 0.658688 29 6 0 0.337331 10.494434 0.043745 30 6 0 -0.781226 10.861124 0.785600 31 6 0 -0.893295 10.436209 2.099749 32 1 0 3.996167 11.881745 6.090250 33 1 0 0.807135 12.628782 3.520617 34 1 0 0.900369 7.982360 5.329519 35 1 0 -2.211014 8.978548 4.143418 36 1 0 -2.733786 7.069902 8.960447 37 1 0 -1.020520 6.777265 10.485574 38 1 0 0.631006 5.740860 11.980034 39 1 0 3.191130 4.949421 8.608504 40 1 0 1.514299 5.970397 7.105661 41 1 0 1.960587 8.673585 2.420557 42 1 0 0.460212 10.807774 -0.986853 43 1 0 -1.568147 11.472149 0.357354 44 1 0 -0.941388 11.088181 4.835031 45 1 0 -0.252760 10.114977 6.145854 46 1 0 -0.488801 6.497080 3.635188 47 1 0 -2.263934 6.518199 3.637242 48 1 0 -1.370865 7.426654 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926373 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639534 4.246523 4.795451 0.000000 5 N 5.446424 3.885970 5.610343 2.851496 0.000000 6 N 5.936391 5.187844 6.199026 3.087215 1.350480 7 N 7.632555 5.329530 5.677008 4.513099 2.192174 8 N 2.556075 5.270759 7.407016 2.761551 4.383732 9 N 9.349359 12.699856 13.144100 9.012920 10.177778 10 C 7.217040 5.847241 6.185860 4.073117 2.083091 11 C 6.596611 4.021793 5.278196 3.824283 1.345771 12 C 4.088688 3.015638 5.833345 2.422624 1.446184 13 C 4.036795 2.886379 4.882564 1.403933 2.500468 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715610 3.808965 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267827 17 C 1.714705 6.345601 9.526642 4.978047 5.926460 18 C 2.543279 6.358553 8.776419 4.073326 5.346277 19 C 8.189045 11.583239 12.244467 7.978233 9.177935 20 C 3.982950 7.642465 9.473311 4.750201 6.058733 21 C 4.699424 8.734043 10.830301 6.072824 7.052410 22 C 6.073968 9.959516 11.626010 6.959844 7.963174 23 C 6.764815 10.225822 11.206180 6.764760 8.010567 24 C 6.297195 9.316570 9.900827 5.608243 7.150718 25 C 4.981851 7.997118 8.964125 4.470315 6.127135 26 C 5.267684 2.375002 3.626988 2.359587 3.018939 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684270 29 C 7.843591 3.617407 2.352822 4.949384 5.156977 30 C 6.931106 2.343744 3.610120 4.799674 4.716476 31 C 5.610747 1.354533 4.068748 3.687877 3.684015 32 H 8.004071 6.922248 6.827622 4.796023 3.125272 33 H 6.778778 3.415972 5.096019 4.317008 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246693 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256437 10.606464 6.041847 6.850011 37 H 4.423625 8.745547 11.361461 6.575282 7.302144 38 H 6.770361 10.821812 12.674748 7.980891 8.810977 39 H 7.122468 9.755553 9.738057 5.796390 7.478911 40 H 4.926279 7.377191 7.954341 3.623180 5.631098 41 H 6.561191 4.513805 2.589675 2.250740 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126434 43 H 7.373270 2.555470 4.509985 5.769250 5.445812 44 H 4.151670 2.316261 6.157922 3.361807 2.072339 45 H 3.496625 3.845488 6.772845 2.721915 2.044254 46 H 4.208793 4.651896 5.471655 2.629842 5.188886 47 H 3.463759 4.389286 6.573072 3.945369 5.962498 48 H 4.611297 3.468072 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450127 6.443613 0.000000 9 N 9.191987 11.285798 7.632634 0.000000 10 C 1.321785 1.358185 5.746824 9.971514 0.000000 11 C 2.203600 1.322266 5.675263 11.354409 2.087132 12 C 2.434560 3.603242 3.376420 10.049537 3.473545 13 C 3.298534 4.421953 2.970837 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743409 6.944873 3.172308 10.365026 6.792023 16 C 4.715933 6.436308 1.304995 8.894183 5.989419 17 C 6.035498 8.042897 2.306719 7.760582 7.351299 18 C 5.249691 7.376250 1.378657 6.862565 6.556949 19 C 8.258420 10.409532 6.486787 1.163181 9.122566 20 C 5.640063 7.879839 2.462896 5.393197 6.865536 21 C 6.551572 8.803856 3.732640 4.832384 7.731843 22 C 7.276980 9.528779 4.877846 3.510261 8.350378 23 C 7.204017 9.418906 5.089920 2.592233 8.186518 24 C 6.382752 8.558253 4.252102 3.510965 7.368860 25 C 5.549537 7.751151 2.871182 4.833633 6.668365 26 C 4.025739 4.383102 4.427475 11.346581 4.661252 27 C 4.400383 4.501913 5.182644 11.510867 4.789633 28 C 5.486601 5.080458 6.532143 12.823984 5.637981 29 C 6.179178 5.532201 7.208577 13.916880 6.309568 30 C 5.919122 5.431476 6.690827 13.791370 6.212096 31 C 4.911345 4.876137 5.366191 12.572852 5.437264 32 H 2.101011 2.151116 6.367355 9.677912 1.081925 33 H 3.232455 2.149208 6.169133 12.297771 3.147015 34 H 3.259035 5.052410 1.909167 8.164058 4.405580 35 H 5.086672 6.132217 3.322114 10.948005 6.144752 36 H 6.905429 8.931124 3.350740 7.717313 8.204699 37 H 6.918016 9.122056 4.073493 5.635883 8.121048 38 H 8.106611 10.337675 5.835989 3.492965 9.147536 39 H 6.643687 8.709171 4.891972 3.494596 7.511373 40 H 5.140489 7.238529 2.525343 5.647573 6.237523 41 H 4.191265 4.574255 4.924599 10.701387 4.596524 42 H 7.127213 6.259260 8.281616 14.917957 7.135526 43 H 6.715942 6.098102 7.452817 14.705649 6.979595 44 H 3.262333 3.955779 4.086568 10.979603 4.118018 45 H 2.523954 4.187081 2.766764 9.224328 3.751692 46 H 5.647107 6.983155 2.990329 9.638426 6.682048 47 H 6.642247 7.932050 3.470388 10.546055 7.752098 48 H 6.087270 6.954634 4.179377 11.327151 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900470 3.918925 2.564086 1.534451 0.000000 16 C 5.454139 2.969518 2.522640 1.504326 2.481264 17 C 7.214218 4.789516 4.817901 3.915590 4.672661 18 C 6.679913 4.387726 4.270431 3.670836 4.346816 19 C 10.391928 8.972295 8.928729 8.920189 9.263472 20 C 7.398478 5.368948 5.283189 4.933638 5.478400 21 C 8.385241 6.411791 6.528675 6.146393 6.769188 22 C 9.267067 7.491981 7.595338 7.344705 7.885270 23 C 9.273078 7.683511 7.629576 7.543539 7.934339 24 C 8.390477 6.839747 6.598443 6.599148 6.872934 25 C 7.412210 5.641175 5.343158 5.237149 5.562521 26 C 3.318750 2.518393 1.525001 2.538000 2.998040 27 C 3.750025 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729557 3.809677 4.770186 4.655597 29 C 4.715142 5.089838 4.354474 5.125941 5.093827 30 C 4.373481 4.400057 3.851707 4.424454 4.634586 31 C 3.677638 3.114002 2.564722 3.127909 3.615241 32 H 3.132067 4.460407 5.220392 6.637049 7.642809 33 H 1.081057 2.859019 3.599929 4.874423 5.924535 34 H 4.410039 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131561 5.747472 5.877198 4.951753 5.671778 37 H 8.624434 6.564689 6.820885 6.312933 7.046941 38 H 10.102331 8.352764 8.556909 8.275473 8.863716 39 H 8.643034 7.296963 6.939635 7.074879 7.214816 40 H 6.866479 5.154997 4.627423 4.613631 4.791175 41 H 4.043569 3.828277 2.726058 3.862697 3.817681 42 H 5.547870 6.138120 5.438361 6.176545 6.057201 43 H 5.015764 5.080938 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811995 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089401 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429052 2.800965 24 C 5.545390 4.944536 3.764649 2.452510 2.425280 25 C 4.161827 3.764072 2.486885 3.718496 1.402609 26 C 3.865302 6.247971 5.756490 10.291531 6.763581 27 C 4.872210 7.236515 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904012 11.855471 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224131 7.968029 12.731898 9.097777 31 C 4.534173 6.862468 6.616148 11.492463 7.770220 32 H 6.775219 7.952562 7.069772 8.922588 7.168509 33 H 5.731832 7.624303 7.225369 11.305264 8.091918 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829050 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069328 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408585 40 H 3.784229 4.035145 2.687722 4.592601 2.152538 41 H 4.888303 7.131444 6.270167 9.754732 6.898843 42 H 7.643389 10.059171 9.630045 13.925762 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380709 5.140480 5.009550 9.886030 6.131314 45 H 2.556097 3.926744 3.539922 8.133368 4.485719 46 H 2.767021 4.796520 4.187921 8.574009 5.084247 47 H 2.690501 4.482196 4.395347 9.435558 5.581937 48 H 3.436352 5.706918 5.403329 10.241738 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036863 9.077972 9.032040 7.923386 6.713092 27 C 8.699041 9.606435 9.360525 8.138308 7.054111 28 C 10.082301 10.989704 10.719049 9.474680 8.415069 29 C 10.847264 11.854344 11.709782 10.519747 9.378712 30 C 10.332479 11.439679 11.458105 10.362622 9.132401 31 C 8.979025 10.110195 10.190366 9.147519 7.885498 32 H 7.943636 8.395267 8.128066 7.365105 6.854923 33 H 9.105232 10.071977 10.136108 9.237145 8.178840 34 H 5.104345 5.999792 5.847218 4.730697 3.536780 35 H 6.804391 8.074367 8.403291 7.546325 6.171302 36 H 2.932220 4.252799 5.275672 5.288830 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248785 9.041554 8.664539 7.390555 6.407677 42 H 11.924360 12.920349 12.746738 11.536009 10.416950 43 H 11.065015 12.224412 12.325614 11.275710 10.012779 44 H 7.095795 8.254534 8.567899 7.791596 6.555211 45 H 5.426043 6.526876 6.826052 6.107599 4.917590 46 H 6.441027 7.428548 7.307739 6.150727 4.920191 47 H 6.779449 7.936119 8.091525 7.126713 5.814424 48 H 7.832110 8.935127 8.935180 7.822338 6.540122 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629885 5.619042 6.440046 7.202217 7.211411 33 H 3.172094 3.703067 4.116901 4.106677 3.623234 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059574 4.106498 36 H 7.302218 8.312807 9.601027 10.033282 9.220303 37 H 8.340927 9.144498 10.515089 11.166597 10.527329 38 H 10.056273 10.630390 12.016010 12.851369 12.390595 39 H 8.145713 8.175648 9.457368 10.594642 10.579493 40 H 5.894205 6.118590 7.456576 8.468933 8.314554 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744967 3.995997 4.936605 4.994404 4.058953 45 H 3.462984 4.491012 5.717395 6.142306 5.437677 46 H 3.324187 3.653530 4.732293 5.436892 5.220206 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666446 3.192166 3.926551 4.232581 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474604 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036654 4.986989 0.000000 35 H 2.835091 7.123749 4.777166 3.475619 0.000000 36 H 7.860573 8.756947 8.545819 5.217595 5.207686 37 H 9.150198 8.398913 9.278535 5.632671 6.818055 38 H 11.044900 9.150100 10.910372 7.023263 8.942720 39 H 9.441994 7.419353 9.515388 5.019766 8.084183 40 H 7.127351 6.491129 7.595177 2.753105 5.630436 41 H 3.369629 5.282283 4.264289 3.172367 4.523660 42 H 3.390745 7.983844 4.873778 6.933488 6.066398 43 H 2.136478 7.999716 4.121408 6.557029 4.578821 44 H 2.812321 5.156041 2.675532 3.644546 2.557505 45 H 4.109068 4.601950 3.786088 2.558157 3.022578 46 H 4.247108 7.425422 6.268201 2.646999 3.063004 47 H 4.426437 8.600799 6.839905 3.875613 2.512435 48 H 3.062674 7.887859 5.748539 3.742691 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312343 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302772 4.960081 4.306718 0.000000 40 H 4.763966 4.301181 4.959073 2.472385 0.000000 41 H 8.208477 8.804972 10.087232 7.326276 5.427393 42 H 11.096039 12.249659 13.922749 11.569317 9.486838 43 H 9.734049 11.176882 13.144225 11.544617 9.236363 44 H 6.031444 7.107665 9.061861 8.306695 6.113745 45 H 4.832174 5.528377 7.345175 6.678921 4.606655 46 H 5.807449 6.876701 8.453537 6.377383 4.041533 47 H 5.372304 6.965116 8.864937 7.545345 5.158010 48 H 6.703054 8.112083 9.924217 8.087377 5.702732 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481229 5.994784 4.537604 0.000000 45 H 4.566656 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391086 6.054791 4.766830 4.410027 47 H 4.896182 6.870494 5.981923 4.905972 4.824393 48 H 3.557189 5.128729 4.539437 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845661510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000017 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2422 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3135 1506. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000044 0.000000632 0.000000250 2 9 0.000000367 0.000001026 0.000000666 3 9 -0.000000341 0.000000413 -0.000000078 4 8 -0.000000116 -0.000000089 0.000000068 5 7 0.000000547 -0.000000184 0.000000508 6 7 0.000000675 -0.000000524 0.000000141 7 7 0.000001100 -0.000000459 0.000000617 8 7 -0.000000148 0.000000042 -0.000000102 9 7 -0.000000411 -0.000002002 -0.000001078 10 6 0.000000863 -0.000000607 0.000000232 11 6 0.000000874 -0.000000160 0.000000414 12 6 0.000000411 0.000000193 0.000000398 13 6 0.000000016 0.000000255 0.000000143 14 6 -0.000000127 0.000000654 0.000000142 15 6 -0.000000579 0.000000776 -0.000000101 16 6 -0.000000145 0.000000454 0.000000080 17 6 -0.000000064 0.000000170 0.000000092 18 6 -0.000000182 -0.000000091 -0.000000150 19 6 -0.000000392 -0.000001664 -0.000000948 20 6 -0.000000203 -0.000000511 -0.000000327 21 6 -0.000000091 -0.000000682 -0.000000290 22 6 -0.000000189 -0.000001044 -0.000000489 23 6 -0.000000275 -0.000001296 -0.000000737 24 6 -0.000000393 -0.000001114 -0.000000745 25 6 -0.000000388 -0.000000693 -0.000000577 26 6 -0.000000064 0.000000570 0.000000146 27 6 -0.000000154 0.000000389 0.000000016 28 6 -0.000000202 0.000000580 0.000000109 29 6 -0.000000073 0.000000922 0.000000331 30 6 0.000000115 0.000001086 0.000000520 31 6 0.000000132 0.000000876 0.000000491 32 1 0.000000880 -0.000001045 0.000000191 33 1 0.000000808 0.000000232 0.000000607 34 1 -0.000000179 -0.000000061 -0.000000217 35 1 -0.000000005 0.000000883 0.000000328 36 1 -0.000000012 0.000000192 0.000000050 37 1 0.000000085 -0.000000534 -0.000000165 38 1 -0.000000038 -0.000001201 -0.000000508 39 1 -0.000000582 -0.000001261 -0.000000914 40 1 -0.000000474 -0.000000582 -0.000000550 41 1 -0.000000293 0.000000121 -0.000000159 42 1 -0.000000088 0.000001081 0.000000366 43 1 0.000000224 0.000001365 0.000000698 44 1 0.000000590 0.000000440 0.000000567 45 1 0.000000474 0.000000003 0.000000317 46 1 -0.000000707 0.000000520 -0.000000260 47 1 -0.000000696 0.000000982 -0.000000074 48 1 -0.000000597 0.000000947 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002002 RMS 0.000000585 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 0.000000036 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -5.87D-11 DEPred=-6.83D-12 R= 8.59D+00 Trust test= 8.59D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.86623190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726746D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 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2.09555 A59 2.09350 -0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 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3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92767 0.00000 0.00000 -0.00001 -0.00001 0.92766 D31 3.04236 -0.00000 0.00000 -0.00001 -0.00001 3.04235 D32 -1.12670 -0.00000 0.00000 -0.00001 -0.00001 -1.12671 D33 3.05632 0.00000 0.00000 -0.00001 -0.00001 3.05632 D34 -1.11217 -0.00000 0.00000 -0.00001 -0.00001 -1.11218 D35 1.00195 -0.00000 0.00000 -0.00001 -0.00001 1.00195 D36 -1.13998 0.00000 0.00000 -0.00001 -0.00001 -1.13999 D37 0.97471 -0.00000 0.00000 -0.00001 -0.00001 0.97470 D38 3.08884 -0.00000 0.00000 -0.00001 -0.00001 3.08883 D39 -1.05738 -0.00000 0.00000 -0.00000 -0.00000 -1.05738 D40 1.07234 -0.00000 0.00000 -0.00000 -0.00000 1.07234 D41 3.13638 -0.00000 0.00000 -0.00000 -0.00000 3.13638 D42 3.11621 -0.00000 0.00000 -0.00000 -0.00000 3.11621 D43 -1.03726 -0.00000 0.00000 -0.00000 -0.00000 -1.03726 D44 1.02678 -0.00000 0.00000 -0.00000 -0.00000 1.02678 D45 1.00881 0.00000 0.00000 -0.00000 -0.00000 1.00880 D46 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D47 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0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.631080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979011 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347511 -0.042773 4 8 0 1.083860 8.428609 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123736 10.940274 5.942254 7 7 0 2.684229 12.647492 4.567207 8 7 0 -0.489078 7.380167 6.492152 9 7 0 3.766020 4.200582 11.973165 10 6 0 3.039605 11.825013 5.587943 11 6 0 1.462986 12.228898 4.281318 12 6 0 -0.109882 10.438926 5.113590 13 6 0 -0.053387 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118755 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981159 4.682670 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363679 10.063707 22 6 0 0.820125 5.787962 10.913042 23 6 0 2.016451 5.274528 10.390344 24 6 0 2.266083 5.346436 9.012746 25 6 0 1.325731 5.921554 8.172210 26 6 0 0.070943 9.646302 2.730032 27 6 0 1.187490 9.285899 1.973622 28 6 0 1.301708 9.710966 0.658683 29 6 0 0.337322 10.494431 0.043741 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436209 2.099747 32 1 0 3.996161 11.881738 6.090281 33 1 0 0.807170 12.628761 3.520594 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211014 8.978552 4.143420 36 1 0 -2.733787 7.069900 8.960446 37 1 0 -1.020537 6.777229 10.485571 38 1 0 0.630991 5.740825 11.980029 39 1 0 3.191149 4.949461 8.608509 40 1 0 1.514318 5.970435 7.105667 41 1 0 1.960583 8.673584 2.420552 42 1 0 0.460202 10.807769 -0.986858 43 1 0 -1.568154 11.472147 0.357352 44 1 0 -0.941384 11.088190 4.835021 45 1 0 -0.252768 10.114985 6.145849 46 1 0 -0.488805 6.497082 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370870 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446426 3.885975 5.610349 2.851490 0.000000 6 N 5.936382 5.187849 6.199052 3.087219 1.350480 7 N 7.632558 5.329543 5.677010 4.513085 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177774 10 C 7.217034 5.847251 6.185883 4.073113 2.083091 11 C 6.596619 4.021805 5.278184 3.824266 1.345771 12 C 4.088692 3.015635 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808963 5.597710 2.963037 5.059023 16 C 1.737351 4.233431 7.162257 2.933081 4.267824 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189045 11.583240 12.244471 7.978234 9.177931 20 C 3.982950 7.642466 9.473314 4.750202 6.058731 21 C 4.699424 8.734051 10.830310 6.072831 7.052422 22 C 6.073968 9.959523 11.626018 6.959851 7.963183 23 C 6.764815 10.225824 11.206183 6.764761 8.010563 24 C 6.297196 9.316565 9.900825 5.608237 7.150700 25 C 4.981853 7.997112 8.964121 4.470308 6.127115 26 C 5.267685 2.375001 3.626988 2.359588 3.018943 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035678 4.684277 29 C 7.843591 3.617407 2.352822 4.949387 5.156984 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687878 3.684021 32 H 8.004060 6.922259 6.827657 4.796023 3.125272 33 H 6.778793 3.415985 5.095984 4.316985 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246686 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361475 6.575294 7.302169 38 H 6.770360 10.821822 12.674760 7.980901 8.810995 39 H 7.122470 9.755544 9.738049 5.796380 7.478882 40 H 4.926281 7.377180 7.954331 3.623163 5.631064 41 H 6.561192 4.513804 2.589675 2.250744 3.782266 42 H 8.877062 4.504802 2.597535 5.993740 6.126442 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151683 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721918 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443602 0.000000 9 N 9.191977 11.285778 7.632635 0.000000 10 C 1.321785 1.358185 5.746812 9.971494 0.000000 11 C 2.203600 1.322266 5.675256 11.354397 2.087132 12 C 2.434560 3.603242 3.376422 10.049543 3.473545 13 C 3.298539 4.421950 2.970838 10.012509 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743411 6.944870 3.172309 10.365028 6.792024 16 C 4.715925 6.436303 1.304995 8.894184 5.989410 17 C 6.035488 8.042897 2.306719 7.760583 7.351289 18 C 5.249681 7.376243 1.378657 6.862565 6.556937 19 C 8.258410 10.409512 6.486788 1.163181 9.122546 20 C 5.640051 7.879827 2.462897 5.393198 6.865521 21 C 6.551574 8.803862 3.732642 4.832384 7.731843 22 C 7.276981 9.528781 4.877847 3.510261 8.350374 23 C 7.204006 9.418889 5.089921 2.592233 8.186498 24 C 6.382727 8.558217 4.252101 3.510965 7.368824 25 C 5.549510 7.751116 2.871180 4.833634 6.668330 26 C 4.025753 4.383106 4.427476 11.346584 4.661265 27 C 4.400404 4.501913 5.182645 11.510870 4.789650 28 C 5.486625 5.080463 6.532144 12.823988 5.638003 29 C 6.179199 5.532214 7.208577 13.916884 6.309592 30 C 5.919139 5.431492 6.690828 13.791373 6.212117 31 C 4.911357 4.876149 5.366192 12.572855 5.437279 32 H 2.101011 2.151116 6.367339 9.677884 1.081925 33 H 3.232455 2.149209 6.169129 12.297762 3.147015 34 H 3.259032 5.052394 1.909166 8.164060 4.405571 35 H 5.086670 6.132220 3.322114 10.948006 6.144752 36 H 6.905418 8.931124 3.350740 7.717315 8.204689 37 H 6.918029 9.122079 4.073497 5.635882 8.121061 38 H 8.106620 10.337687 5.835991 3.492965 9.147542 39 H 6.643653 8.709120 4.891970 3.494597 7.511325 40 H 5.140449 7.238478 2.525339 5.647573 6.237472 41 H 4.191287 4.574247 4.924601 10.701391 4.596538 42 H 7.127236 6.259274 8.281617 14.917961 7.135553 43 H 6.715956 6.098121 7.452817 14.705652 6.979616 44 H 3.262331 3.955783 4.086576 10.979613 4.118018 45 H 2.523949 4.187082 2.766766 9.224339 3.751689 46 H 5.647111 6.983147 2.990330 9.638427 6.682048 47 H 6.642247 7.932047 3.470389 10.546056 7.752097 48 H 6.087277 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798781 2.543996 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817904 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391917 8.972301 8.928732 8.920191 9.263473 20 C 7.398473 5.368954 5.283192 4.933639 5.478399 21 C 8.385254 6.411809 6.528684 6.146396 6.769185 22 C 9.267076 7.491997 7.595347 7.344708 7.885268 23 C 9.273069 7.683517 7.629579 7.543540 7.934340 24 C 8.390451 6.839743 6.598440 6.599147 6.872937 25 C 7.412184 5.641169 5.343153 5.237148 5.562525 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750014 3.587764 2.534549 3.622800 3.664443 28 C 4.414689 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642811 33 H 1.081057 2.859020 3.599919 4.874420 5.924526 34 H 4.410023 2.664942 1.923682 2.471600 3.067171 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951753 5.671774 37 H 8.624462 6.564716 6.820900 6.312938 7.046937 38 H 10.102350 8.352786 8.556921 8.275477 8.863713 39 H 8.642994 7.296951 6.939627 7.074877 7.214821 40 H 6.866436 5.154979 4.627410 4.613628 4.791182 41 H 4.043552 3.828278 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099686 5.347008 44 H 2.718234 1.091119 2.189606 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732535 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944537 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366525 28 C 6.127007 8.529816 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616149 11.492465 7.770222 32 H 6.775209 7.952546 7.069754 8.922561 7.168488 33 H 5.731834 7.624316 7.225373 11.305256 8.091918 34 H 2.424962 4.174891 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675948 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671809 13.628013 9.876389 44 H 3.380717 5.140495 5.009562 9.886040 6.131326 45 H 2.556095 3.926749 3.539929 8.133378 4.485728 46 H 2.767021 4.796517 4.187920 8.574011 5.084247 47 H 2.690501 4.482191 4.395345 9.435559 5.581936 48 H 3.436352 5.706916 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713088 27 C 8.699050 9.606444 9.360529 8.138305 7.054107 28 C 10.082310 10.989712 10.719052 9.474678 8.415065 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439687 11.458108 10.362619 9.132397 31 C 8.979033 10.110202 10.190368 9.147515 7.885493 32 H 7.943629 8.395257 8.128039 7.365062 6.854883 33 H 9.105250 10.071990 10.136102 9.237121 8.178817 34 H 5.104351 5.999798 5.847220 4.730694 3.536774 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291817 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664542 7.390552 6.407673 42 H 11.924368 12.920357 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325616 11.275707 10.012775 44 H 7.095818 8.254555 8.567910 7.791596 6.555209 45 H 5.426064 6.526895 6.826062 6.107599 4.917586 46 H 6.441024 7.428545 7.307740 6.150732 4.920196 47 H 6.779442 7.936113 8.091526 7.126719 5.814431 48 H 7.832109 8.935126 8.935181 7.822341 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629901 5.619066 6.440077 7.202248 7.211436 33 H 3.172078 3.703038 4.116871 4.106657 3.623227 34 H 3.195930 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340941 9.144512 10.515103 11.166611 10.527343 38 H 10.056285 10.630402 12.016022 12.851381 12.390606 39 H 8.145704 8.175639 9.457360 10.594634 10.579485 40 H 5.894193 6.118578 7.456566 8.468923 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653529 4.732292 5.436891 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402895 48 H 2.666445 3.192164 3.926549 4.232580 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474622 0.000000 33 H 3.117319 4.163051 0.000000 34 H 4.435089 5.036646 4.986971 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860575 8.756931 8.545835 5.217595 5.207686 37 H 9.150212 8.398920 9.278569 5.632681 6.818060 38 H 11.044911 9.150100 10.910396 7.023272 8.942724 39 H 9.441986 7.419298 9.515349 5.019758 8.084180 40 H 7.127341 6.491075 7.595137 2.753089 5.630433 41 H 3.369629 5.282305 4.264256 3.172370 4.523660 42 H 3.390745 7.983879 4.873759 6.933489 6.066398 43 H 2.136478 7.999740 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675541 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022571 46 H 4.247107 7.425423 6.268186 2.647002 3.063004 47 H 4.426436 8.600798 6.839900 3.875614 2.512435 48 H 3.062673 7.887868 5.748528 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312334 0.000000 38 H 4.712330 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301181 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087244 7.326268 5.427381 42 H 11.096040 12.249673 13.922760 11.569309 9.486828 43 H 9.734050 11.176895 13.144236 11.544609 9.236353 44 H 6.031459 7.107698 9.061888 8.306687 6.113732 45 H 4.832179 5.528406 7.345200 6.678914 4.606640 46 H 5.807445 6.876696 8.453533 6.377390 4.041543 47 H 5.372298 6.965105 8.864928 7.545355 5.158023 48 H 6.703051 8.112081 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994778 4.537597 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845132270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000015 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3522 3353. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2420 2240. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000066 0.000000624 0.000000265 2 9 0.000000250 0.000001077 0.000000609 3 9 -0.000000382 0.000000426 -0.000000062 4 8 -0.000000122 0.000000036 -0.000000254 5 7 0.000000673 -0.000000130 0.000000260 6 7 0.000000699 -0.000000569 0.000000339 7 7 0.000000856 -0.000000497 0.000000409 8 7 -0.000000192 0.000000015 -0.000000112 9 7 -0.000000480 -0.000001961 -0.000001148 10 6 0.000000868 -0.000000728 0.000000254 11 6 0.000000817 0.000000035 0.000000597 12 6 0.000000469 0.000000155 0.000000345 13 6 0.000000061 0.000000370 0.000000182 14 6 -0.000000185 0.000000580 0.000000139 15 6 -0.000000556 0.000000776 -0.000000027 16 6 -0.000000110 0.000000357 0.000000072 17 6 -0.000000031 0.000000224 -0.000000002 18 6 -0.000000125 -0.000000091 -0.000000096 19 6 -0.000000162 -0.000001805 -0.000000735 20 6 -0.000000193 -0.000000492 -0.000000325 21 6 -0.000000080 -0.000000651 -0.000000416 22 6 -0.000000216 -0.000001013 -0.000000500 23 6 -0.000000419 -0.000001219 -0.000000778 24 6 -0.000000464 -0.000001082 -0.000000900 25 6 -0.000000427 -0.000000716 -0.000000536 26 6 0.000000057 0.000000509 0.000000291 27 6 -0.000000160 0.000000367 0.000000049 28 6 -0.000000197 0.000000581 0.000000094 29 6 -0.000000051 0.000000932 0.000000361 30 6 0.000000129 0.000001079 0.000000501 31 6 0.000000135 0.000000914 0.000000412 32 1 0.000000940 -0.000001053 0.000000195 33 1 0.000000858 0.000000197 0.000000689 34 1 -0.000000131 -0.000000181 -0.000000087 35 1 -0.000000040 0.000000873 0.000000354 36 1 0.000000007 0.000000180 0.000000074 37 1 0.000000087 -0.000000502 -0.000000151 38 1 -0.000000014 -0.000001191 -0.000000478 39 1 -0.000000564 -0.000001297 -0.000000897 40 1 -0.000000486 -0.000000593 -0.000000559 41 1 -0.000000260 0.000000089 -0.000000124 42 1 -0.000000084 0.000001065 0.000000393 43 1 0.000000222 0.000001356 0.000000711 44 1 0.000000593 0.000000425 0.000000575 45 1 0.000000482 0.000000056 0.000000363 46 1 -0.000000705 0.000000526 -0.000000263 47 1 -0.000000705 0.000000973 -0.000000073 48 1 -0.000000596 0.000000974 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000041 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 1.55D-11 DEPred=-5.63D-12 R=-2.75D+00 Trust test=-2.75D+00 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.63551659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11187 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 -0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 -0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 -0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A79 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 -0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 -0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00000 0.00000 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 -0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 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D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.091298D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979010 6.698543 2 9 0 -1.994852 10.816556 2.790161 3 9 0 2.389859 9.347519 -0.042764 4 8 0 1.083862 8.428604 4.478996 5 7 0 1.111217 11.213435 5.091374 6 7 0 2.123746 10.940270 5.942233 7 7 0 2.684203 12.647516 4.567205 8 7 0 -0.489079 7.380160 6.492150 9 7 0 3.766016 4.200578 11.973166 10 6 0 3.039602 11.825022 5.587921 11 6 0 1.462959 12.228917 4.281329 12 6 0 -0.109882 10.438919 5.113596 13 6 0 -0.053385 9.196318 4.181822 14 6 0 -1.352371 8.343989 4.379153 15 6 0 -1.368974 7.118751 3.455542 16 6 0 -1.474969 7.895317 5.809769 17 6 0 -2.183589 7.277626 8.053904 18 6 0 -0.863878 7.030630 7.772013 19 6 0 2.981155 4.682666 11.262832 20 6 0 0.123824 6.434240 8.682000 21 6 0 -0.110425 6.363705 10.063710 22 6 0 0.820135 5.787988 10.913046 23 6 0 2.016448 5.274524 10.390344 24 6 0 2.266067 5.346405 9.012742 25 6 0 1.325716 5.921524 8.172206 26 6 0 0.070947 9.646302 2.730035 27 6 0 1.187496 9.285902 1.973627 28 6 0 1.301717 9.710972 0.658689 29 6 0 0.337332 10.494436 0.043746 30 6 0 -0.781225 10.861125 0.785601 31 6 0 -0.893294 10.436209 2.099750 32 1 0 3.996167 11.881746 6.090244 33 1 0 0.807127 12.628787 3.520623 34 1 0 0.900369 7.982358 5.329518 35 1 0 -2.211013 8.978546 4.143417 36 1 0 -2.733785 7.069903 8.960447 37 1 0 -1.020514 6.777279 10.485575 38 1 0 0.631012 5.740873 11.980036 39 1 0 3.191123 4.949407 8.608503 40 1 0 1.514293 5.970384 7.105659 41 1 0 1.960589 8.673586 2.420558 42 1 0 0.460213 10.807777 -0.986851 43 1 0 -1.568147 11.472150 0.357355 44 1 0 -0.941389 11.088179 4.835033 45 1 0 -0.252759 10.114974 6.145855 46 1 0 -0.488800 6.497079 3.635188 47 1 0 -2.263933 6.518197 3.637241 48 1 0 -1.370863 7.426653 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926372 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446423 3.885969 5.610342 2.851497 0.000000 6 N 5.936392 5.187843 6.199021 3.087214 1.350480 7 N 7.632554 5.329527 5.677009 4.513102 2.192174 8 N 2.556075 5.270758 7.407016 2.761552 4.383733 9 N 9.349359 12.699856 13.144101 9.012921 10.177779 10 C 7.217040 5.847238 6.185855 4.073118 2.083091 11 C 6.596608 4.021791 5.278199 3.824287 1.345771 12 C 4.088686 3.015638 5.833344 2.422624 1.446184 13 C 4.036795 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715611 3.808965 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162258 2.933082 4.267828 17 C 1.714705 6.345600 9.526643 4.978047 5.926459 18 C 2.543279 6.358552 8.776419 4.073326 5.346277 19 C 8.189045 11.583238 12.244468 7.978234 9.177936 20 C 3.982949 7.642464 9.473312 4.750201 6.058733 21 C 4.699424 8.734040 10.830300 6.072821 7.052405 22 C 6.073968 9.959513 11.626009 6.959842 7.963169 23 C 6.764815 10.225822 11.206181 6.764760 8.010567 24 C 6.297194 9.316571 9.900830 5.608245 7.150724 25 C 4.981851 7.997119 8.964128 4.470318 6.127141 26 C 5.267683 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684269 29 C 7.843590 3.617407 2.352822 4.949385 5.156975 30 C 6.931105 2.343744 3.610120 4.799674 4.716475 31 C 5.610746 1.354533 4.068748 3.687877 3.684013 32 H 8.004072 6.922246 6.827615 4.796023 3.125272 33 H 6.778774 3.415969 5.096027 4.317013 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246695 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256436 10.606465 6.041846 6.850009 37 H 4.423625 8.745542 11.361458 6.575277 7.302134 38 H 6.770361 10.821807 12.674745 7.980888 8.810970 39 H 7.122468 9.755556 9.738062 5.796395 7.478920 40 H 4.926278 7.377195 7.954346 3.623186 5.631110 41 H 6.561191 4.513805 2.589675 2.250740 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126433 43 H 7.373269 2.555470 4.509985 5.769250 5.445811 44 H 4.151666 2.316261 6.157923 3.361807 2.072339 45 H 3.496624 3.845489 6.772845 2.721915 2.044254 46 H 4.208794 4.651897 5.471656 2.629841 5.188886 47 H 3.463761 4.389286 6.573072 3.945369 5.962498 48 H 4.611298 3.468073 4.882078 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450129 6.443615 0.000000 9 N 9.191989 11.285802 7.632634 0.000000 10 C 1.321785 1.358185 5.746827 9.971518 0.000000 11 C 2.203600 1.322266 5.675265 11.354411 2.087132 12 C 2.434560 3.603242 3.376420 10.049537 3.473545 13 C 3.298533 4.421954 2.970837 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051606 5.733074 15 C 5.743407 6.944874 3.172308 10.365026 6.792023 16 C 4.715934 6.436309 1.304995 8.894183 5.989420 17 C 6.035499 8.042897 2.306719 7.760582 7.351299 18 C 5.249693 7.376251 1.378657 6.862565 6.556951 19 C 8.258422 10.409536 6.486787 1.163181 9.122570 20 C 5.640064 7.879840 2.462896 5.393198 6.865539 21 C 6.551568 8.803851 3.732640 4.832384 7.731839 22 C 7.276977 9.528776 4.877845 3.510262 8.350375 23 C 7.204018 9.418909 5.089920 2.592233 8.186521 24 C 6.382759 8.558263 4.252102 3.510965 7.368869 25 C 5.549544 7.751160 2.871182 4.833634 6.668375 26 C 4.025736 4.383103 4.427475 11.346582 4.661250 27 C 4.400379 4.501914 5.182645 11.510867 4.789630 28 C 5.486596 5.080458 6.532144 12.823985 5.637977 29 C 6.179173 5.532200 7.208577 13.916881 6.309564 30 C 5.919119 5.431474 6.690827 13.791370 6.212093 31 C 4.911342 4.876135 5.366191 12.572852 5.437261 32 H 2.101011 2.151116 6.367357 9.677917 1.081925 33 H 3.232455 2.149209 6.169134 12.297773 3.147015 34 H 3.259035 5.052413 1.909168 8.164058 4.405582 35 H 5.086672 6.132216 3.322114 10.948006 6.144752 36 H 6.905430 8.931122 3.350740 7.717313 8.204699 37 H 6.918008 9.122046 4.073492 5.635883 8.121039 38 H 8.106605 10.337667 5.835988 3.492965 9.147530 39 H 6.643698 8.709187 4.891973 3.494596 7.511388 40 H 5.140502 7.238545 2.525344 5.647574 6.237538 41 H 4.191261 4.574257 4.924600 10.701388 4.596521 42 H 7.127208 6.259258 8.281617 14.917958 7.135522 43 H 6.715938 6.098098 7.452817 14.705649 6.979591 44 H 3.262334 3.955779 4.086566 10.979602 4.118018 45 H 2.523956 4.187081 2.766763 9.224327 3.751692 46 H 5.647105 6.983157 2.990328 9.638426 6.682048 47 H 6.642246 7.932051 3.470388 10.546056 7.752098 48 H 6.087268 6.954635 4.179377 11.327151 6.993952 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392029 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900472 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969517 2.522640 1.504326 2.481265 17 C 7.214216 4.789514 4.817900 3.915590 4.672662 18 C 6.679913 4.387724 4.270430 3.670836 4.346816 19 C 10.391930 8.972294 8.928729 8.920189 9.263472 20 C 7.398478 5.368946 5.283189 4.933638 5.478400 21 C 8.385235 6.411786 6.528672 6.146392 6.769189 22 C 9.267063 7.491976 7.595336 7.344704 7.885271 23 C 9.273079 7.683510 7.629576 7.543539 7.934339 24 C 8.390484 6.839750 6.598445 6.599148 6.872933 25 C 7.412217 5.641178 5.343160 5.237150 5.562520 26 C 3.318752 2.518393 1.525001 2.538000 2.998040 27 C 3.750028 3.587763 2.534549 3.622800 3.664444 28 C 4.414700 4.729557 3.809677 4.770187 4.655597 29 C 4.715143 5.089838 4.354474 5.125941 5.093828 30 C 4.373481 4.400057 3.851707 4.424454 4.634587 31 C 3.677638 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220391 6.637049 7.642808 33 H 1.081057 2.859019 3.599932 4.874424 5.924538 34 H 4.410042 2.664943 1.923682 2.471601 3.067168 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131558 5.747469 5.877197 4.951753 5.671779 37 H 8.624423 6.564680 6.820879 6.312932 7.046942 38 H 10.102323 8.352757 8.556906 8.275472 8.863717 39 H 8.643047 7.296968 6.939639 7.074880 7.214814 40 H 6.866492 5.155004 4.627428 4.613632 4.791172 41 H 4.043573 3.828276 2.726058 3.862698 3.817681 42 H 5.547870 6.138120 5.438361 6.176546 6.057202 43 H 5.015763 5.080938 4.701113 5.099687 5.347010 44 H 2.718228 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089404 4.226982 2.788241 2.170327 1.092454 47 H 6.849591 4.710798 3.515027 2.171380 1.092991 48 H 5.882598 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486884 3.718497 1.402609 26 C 3.865302 6.247970 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875335 8.224130 7.968028 12.731898 9.097777 31 C 4.534172 6.862467 6.616147 11.492463 7.770219 32 H 6.775221 7.952563 7.069774 8.922593 7.168512 33 H 5.731831 7.624299 7.225368 11.305266 8.091918 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940668 37 H 4.829048 2.741554 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408586 40 H 3.784229 4.035143 2.687722 4.592601 2.152538 41 H 4.888304 7.131445 6.270167 9.754733 6.898843 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786903 8.671808 13.628011 9.876387 44 H 3.380707 5.140477 5.009547 9.886028 6.131312 45 H 2.556096 3.926742 3.539920 8.133366 4.485717 46 H 2.767021 4.796521 4.187921 8.574010 5.084247 47 H 2.690502 4.482198 4.395348 9.435559 5.581937 48 H 3.436352 5.706919 5.403329 10.241738 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036860 9.077970 9.032040 7.923388 6.713095 27 C 8.699039 9.606434 9.360526 8.138310 7.054114 28 C 10.082299 10.989702 10.719049 9.474683 8.415071 29 C 10.847262 11.854342 11.709782 10.519750 9.378714 30 C 10.332476 11.439677 11.458105 10.362624 9.132403 31 C 8.979022 10.110192 10.190365 9.147521 7.885500 32 H 7.943633 8.395265 8.128070 7.365116 6.854934 33 H 9.105226 10.071972 10.136109 9.237152 8.178847 34 H 5.104343 5.999790 5.847218 4.730700 3.536783 35 H 6.804390 8.074367 8.403291 7.546325 6.171303 36 H 2.932221 4.252799 5.275671 5.288828 4.291812 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248783 9.041552 8.664539 7.390558 6.407680 42 H 11.924357 12.920347 12.746738 11.536012 10.416952 43 H 11.065012 12.224410 12.325614 11.275712 10.012781 44 H 7.095788 8.254528 8.567897 7.791598 6.555212 45 H 5.426036 6.526870 6.826049 6.107601 4.917592 46 H 6.441029 7.428549 7.307739 6.150726 4.920189 47 H 6.779452 7.936121 8.091526 7.126711 5.814422 48 H 7.832111 8.935127 8.935180 7.822337 6.540122 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629882 5.619038 6.440040 7.202211 7.211406 33 H 3.172099 3.703075 4.116909 4.106682 3.623236 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033282 9.220302 37 H 8.340922 9.144494 10.515085 11.166593 10.527324 38 H 10.056270 10.630387 12.016007 12.851366 12.390591 39 H 8.145717 8.175652 9.457373 10.594646 10.579497 40 H 5.894210 6.118596 7.456582 8.468938 8.314559 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936605 4.994405 4.058954 45 H 3.462985 4.491011 5.717395 6.142306 5.437677 46 H 3.324188 3.653531 4.732294 5.436894 5.220207 47 H 4.007458 4.726538 5.637325 5.957370 5.402897 48 H 2.666446 3.192166 3.926551 4.232582 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474601 0.000000 33 H 3.117325 4.163051 0.000000 34 H 4.435089 5.036655 4.986993 0.000000 35 H 2.835091 7.123749 4.777165 3.475619 0.000000 36 H 7.860572 8.756949 8.545814 5.217595 5.207686 37 H 9.150193 8.398905 9.278523 5.632667 6.818053 38 H 11.044896 9.150095 10.910364 7.023261 8.942719 39 H 9.441998 7.419370 9.515400 5.019770 8.084184 40 H 7.127356 6.491146 7.595190 2.753111 5.630438 41 H 3.369629 5.282279 4.264297 3.172367 4.523660 42 H 3.390745 7.983837 4.873783 6.933488 6.066398 43 H 2.136478 7.999711 4.121408 6.557029 4.578821 44 H 2.812321 5.156042 2.675529 3.644546 2.557504 45 H 4.109068 4.601951 3.786087 2.558156 3.022579 46 H 4.247109 7.425421 6.268206 2.646998 3.063004 47 H 4.426437 8.600798 6.839906 3.875613 2.512435 48 H 3.062675 7.887857 5.748543 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312346 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302770 4.960081 4.306718 0.000000 40 H 4.763964 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804968 10.087230 7.326281 5.427399 42 H 11.096039 12.249655 13.922746 11.569321 9.486843 43 H 9.734048 11.176876 13.144221 11.544621 9.236367 44 H 6.031440 7.107654 9.061853 8.306699 6.113751 45 H 4.832172 5.528366 7.345167 6.678926 4.606662 46 H 5.807450 6.876703 8.453538 6.377381 4.041530 47 H 5.372306 6.965120 8.864940 7.545342 5.158005 48 H 6.703055 8.112084 9.924218 8.087375 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994785 4.537605 0.000000 45 H 4.566656 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391087 6.054792 4.766830 4.410026 47 H 4.896182 6.870494 5.981924 4.905972 4.824393 48 H 3.557189 5.128730 4.539438 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845394257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000020 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3128. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3014 2546. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2420 2240. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000044 0.000000643 0.000000220 2 9 0.000000376 0.000001026 0.000000657 3 9 -0.000000335 0.000000410 -0.000000084 4 8 -0.000000133 -0.000000081 0.000000083 5 7 0.000000665 -0.000000112 0.000000530 6 7 0.000000604 -0.000000530 0.000000086 7 7 0.000001069 -0.000000385 0.000000530 8 7 -0.000000180 0.000000050 -0.000000092 9 7 -0.000000387 -0.000002017 -0.000001057 10 6 0.000000852 -0.000000688 0.000000323 11 6 0.000000794 -0.000000236 0.000000402 12 6 0.000000430 0.000000218 0.000000412 13 6 -0.000000001 0.000000250 0.000000118 14 6 -0.000000130 0.000000662 0.000000141 15 6 -0.000000581 0.000000779 -0.000000106 16 6 -0.000000145 0.000000452 0.000000095 17 6 -0.000000053 0.000000166 0.000000109 18 6 -0.000000139 -0.000000087 -0.000000195 19 6 -0.000000534 -0.000001577 -0.000001073 20 6 -0.000000202 -0.000000509 -0.000000352 21 6 -0.000000056 -0.000000703 -0.000000244 22 6 -0.000000093 -0.000001087 -0.000000516 23 6 -0.000000256 -0.000001304 -0.000000739 24 6 -0.000000407 -0.000001123 -0.000000623 25 6 -0.000000364 -0.000000708 -0.000000551 26 6 -0.000000047 0.000000563 0.000000142 27 6 -0.000000192 0.000000398 0.000000052 28 6 -0.000000181 0.000000568 0.000000114 29 6 -0.000000069 0.000000924 0.000000310 30 6 0.000000083 0.000001098 0.000000538 31 6 0.000000153 0.000000855 0.000000517 32 1 0.000000919 -0.000001033 0.000000208 33 1 0.000000842 0.000000226 0.000000629 34 1 -0.000000166 -0.000000057 -0.000000229 35 1 -0.000000001 0.000000872 0.000000334 36 1 -0.000000035 0.000000188 0.000000067 37 1 0.000000066 -0.000000534 -0.000000160 38 1 -0.000000045 -0.000001200 -0.000000532 39 1 -0.000000601 -0.000001248 -0.000000915 40 1 -0.000000470 -0.000000579 -0.000000556 41 1 -0.000000295 0.000000123 -0.000000164 42 1 -0.000000088 0.000001084 0.000000359 43 1 0.000000224 0.000001367 0.000000691 44 1 0.000000593 0.000000434 0.000000577 45 1 0.000000475 0.000000003 0.000000294 46 1 -0.000000709 0.000000519 -0.000000262 47 1 -0.000000695 0.000000981 -0.000000075 48 1 -0.000000597 0.000000942 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000585 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 0.000000040 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -1.91D-11 DEPred=-9.09D-12 R= 2.10D+00 Trust test= 2.10D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.61621050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726748D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -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 0.000101 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.126064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979011 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347511 -0.042773 4 8 0 1.083861 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940274 5.942254 7 7 0 2.684229 12.647492 4.567207 8 7 0 -0.489078 7.380167 6.492152 9 7 0 3.766020 4.200582 11.973165 10 6 0 3.039604 11.825013 5.587943 11 6 0 1.462986 12.228898 4.281318 12 6 0 -0.109882 10.438926 5.113590 13 6 0 -0.053387 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118755 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863877 7.030633 7.772015 19 6 0 2.981159 4.682669 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363679 10.063707 22 6 0 0.820125 5.787962 10.913042 23 6 0 2.016451 5.274527 10.390344 24 6 0 2.266083 5.346436 9.012746 25 6 0 1.325731 5.921554 8.172210 26 6 0 0.070943 9.646302 2.730032 27 6 0 1.187490 9.285899 1.973621 28 6 0 1.301708 9.710966 0.658683 29 6 0 0.337322 10.494430 0.043741 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436209 2.099747 32 1 0 3.996161 11.881738 6.090282 33 1 0 0.807171 12.628760 3.520594 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211014 8.978552 4.143420 36 1 0 -2.733787 7.069900 8.960447 37 1 0 -1.020537 6.777229 10.485571 38 1 0 0.630991 5.740825 11.980029 39 1 0 3.191149 4.949460 8.608509 40 1 0 1.514318 5.970435 7.105666 41 1 0 1.960583 8.673584 2.420552 42 1 0 0.460201 10.807769 -0.986858 43 1 0 -1.568154 11.472147 0.357352 44 1 0 -0.941384 11.088191 4.835022 45 1 0 -0.252767 10.114985 6.145849 46 1 0 -0.488805 6.497082 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370870 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446426 3.885975 5.610349 2.851490 0.000000 6 N 5.936382 5.187849 6.199053 3.087219 1.350480 7 N 7.632557 5.329543 5.677011 4.513084 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144105 9.012922 10.177774 10 C 7.217033 5.847251 6.185884 4.073113 2.083091 11 C 6.596618 4.021805 5.278184 3.824266 1.345771 12 C 4.088692 3.015635 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808964 5.597710 2.963037 5.059023 16 C 1.737351 4.233431 7.162257 2.933081 4.267824 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978235 9.177931 20 C 3.982950 7.642466 9.473314 4.750202 6.058731 21 C 4.699424 8.734051 10.830310 6.072831 7.052422 22 C 6.073968 9.959523 11.626018 6.959851 7.963183 23 C 6.764815 10.225824 11.206183 6.764761 8.010563 24 C 6.297196 9.316566 9.900825 5.608238 7.150701 25 C 4.981853 7.997113 8.964121 4.470308 6.127116 26 C 5.267684 2.375001 3.626988 2.359588 3.018943 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035678 4.684277 29 C 7.843590 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687878 3.684021 32 H 8.004060 6.922259 6.827657 4.796023 3.125272 33 H 6.778793 3.415985 5.095984 4.316985 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246686 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745560 11.361474 6.575294 7.302169 38 H 6.770360 10.821822 12.674760 7.980901 8.810995 39 H 7.122470 9.755545 9.738049 5.796380 7.478883 40 H 4.926281 7.377181 7.954331 3.623163 5.631065 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151682 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389285 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443602 0.000000 9 N 9.191977 11.285778 7.632635 0.000000 10 C 1.321785 1.358185 5.746812 9.971494 0.000000 11 C 2.203600 1.322266 5.675256 11.354398 2.087132 12 C 2.434560 3.603242 3.376423 10.049544 3.473545 13 C 3.298539 4.421950 2.970838 10.012510 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743411 6.944870 3.172309 10.365028 6.792024 16 C 4.715925 6.436303 1.304995 8.894184 5.989410 17 C 6.035487 8.042896 2.306719 7.760583 7.351289 18 C 5.249680 7.376243 1.378657 6.862566 6.556936 19 C 8.258410 10.409513 6.486788 1.163181 9.122546 20 C 5.640051 7.879827 2.462897 5.393198 6.865521 21 C 6.551574 8.803862 3.732642 4.832384 7.731843 22 C 7.276981 9.528781 4.877847 3.510261 8.350374 23 C 7.204006 9.418889 5.089921 2.592233 8.186499 24 C 6.382727 8.558218 4.252101 3.510965 7.368824 25 C 5.549510 7.751117 2.871180 4.833634 6.668330 26 C 4.025753 4.383106 4.427476 11.346584 4.661265 27 C 4.400404 4.501913 5.182645 11.510871 4.789650 28 C 5.486625 5.080464 6.532144 12.823989 5.638004 29 C 6.179200 5.532214 7.208577 13.916884 6.309593 30 C 5.919139 5.431492 6.690828 13.791373 6.212117 31 C 4.911357 4.876149 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367339 9.677885 1.081925 33 H 3.232455 2.149209 6.169129 12.297762 3.147015 34 H 3.259032 5.052394 1.909166 8.164060 4.405571 35 H 5.086670 6.132220 3.322114 10.948007 6.144753 36 H 6.905418 8.931124 3.350740 7.717315 8.204689 37 H 6.918029 9.122079 4.073497 5.635882 8.121061 38 H 8.106620 10.337687 5.835991 3.492965 9.147542 39 H 6.643654 8.709121 4.891970 3.494597 7.511325 40 H 5.140449 7.238478 2.525340 5.647573 6.237473 41 H 4.191287 4.574247 4.924601 10.701391 4.596538 42 H 7.127236 6.259275 8.281617 14.917961 7.135553 43 H 6.715956 6.098121 7.452817 14.705652 6.979616 44 H 3.262331 3.955783 4.086576 10.979613 4.118018 45 H 2.523949 4.187082 2.766766 9.224339 3.751689 46 H 5.647111 6.983147 2.990330 9.638427 6.682048 47 H 6.642247 7.932047 3.470389 10.546056 7.752097 48 H 6.087277 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798781 2.543996 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391918 8.972302 8.928732 8.920191 9.263473 20 C 7.398473 5.368954 5.283192 4.933639 5.478399 21 C 8.385254 6.411809 6.528684 6.146396 6.769185 22 C 9.267076 7.491997 7.595347 7.344708 7.885268 23 C 9.273069 7.683517 7.629579 7.543540 7.934340 24 C 8.390451 6.839743 6.598440 6.599147 6.872937 25 C 7.412184 5.641169 5.343153 5.237149 5.562524 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750014 3.587764 2.534549 3.622800 3.664443 28 C 4.414689 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642812 33 H 1.081057 2.859020 3.599919 4.874420 5.924526 34 H 4.410023 2.664942 1.923682 2.471600 3.067170 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951753 5.671774 37 H 8.624462 6.564716 6.820899 6.312938 7.046937 38 H 10.102350 8.352786 8.556921 8.275477 8.863713 39 H 8.642994 7.296952 6.939627 7.074878 7.214821 40 H 6.866436 5.154979 4.627410 4.613629 4.791182 41 H 4.043552 3.828279 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099686 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732535 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944537 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366525 28 C 6.127007 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616149 11.492465 7.770222 32 H 6.775208 7.952546 7.069754 8.922561 7.168488 33 H 5.731834 7.624316 7.225373 11.305257 8.091918 34 H 2.424962 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675948 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671809 13.628013 9.876389 44 H 3.380717 5.140495 5.009562 9.886040 6.131326 45 H 2.556095 3.926749 3.539929 8.133378 4.485728 46 H 2.767021 4.796517 4.187920 8.574011 5.084247 47 H 2.690501 4.482192 4.395345 9.435559 5.581935 48 H 3.436352 5.706916 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713088 27 C 8.699050 9.606444 9.360529 8.138305 7.054107 28 C 10.082310 10.989712 10.719052 9.474678 8.415065 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439687 11.458108 10.362619 9.132397 31 C 8.979033 10.110202 10.190368 9.147515 7.885494 32 H 7.943629 8.395257 8.128039 7.365063 6.854883 33 H 9.105250 10.071990 10.136102 9.237121 8.178818 34 H 5.104351 5.999798 5.847220 4.730694 3.536774 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275673 5.288834 4.291817 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664542 7.390553 6.407673 42 H 11.924368 12.920357 12.746741 11.536007 10.416946 43 H 11.065023 12.224420 12.325617 11.275707 10.012775 44 H 7.095818 8.254555 8.567910 7.791596 6.555209 45 H 5.426064 6.526895 6.826062 6.107599 4.917587 46 H 6.441024 7.428545 7.307740 6.150732 4.920196 47 H 6.779442 7.936113 8.091525 7.126718 5.814431 48 H 7.832108 8.935126 8.935181 7.822341 6.540125 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619066 6.440077 7.202248 7.211436 33 H 3.172078 3.703038 4.116871 4.106657 3.623227 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340941 9.144512 10.515102 11.166611 10.527343 38 H 10.056285 10.630402 12.016022 12.851381 12.390606 39 H 8.145705 8.175640 9.457360 10.594635 10.579485 40 H 5.894193 6.118579 7.456566 8.468923 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653529 4.732292 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402895 48 H 2.666445 3.192164 3.926549 4.232580 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474622 0.000000 33 H 3.117319 4.163052 0.000000 34 H 4.435089 5.036646 4.986971 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860574 8.756930 8.545835 5.217595 5.207686 37 H 9.150212 8.398919 9.278569 5.632681 6.818060 38 H 11.044911 9.150099 10.910396 7.023272 8.942724 39 H 9.441986 7.419298 9.515350 5.019758 8.084180 40 H 7.127341 6.491075 7.595137 2.753089 5.630433 41 H 3.369629 5.282305 4.264255 3.172370 4.523660 42 H 3.390745 7.983879 4.873758 6.933489 6.066398 43 H 2.136478 7.999741 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675541 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022571 46 H 4.247107 7.425424 6.268186 2.647002 3.063004 47 H 4.426436 8.600798 6.839900 3.875614 2.512435 48 H 3.062673 7.887868 5.748528 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312334 0.000000 38 H 4.712330 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087244 7.326268 5.427381 42 H 11.096039 12.249672 13.922761 11.569310 9.486829 43 H 9.734049 11.176895 13.144236 11.544610 9.236354 44 H 6.031459 7.107698 9.061888 8.306687 6.113733 45 H 4.832179 5.528406 7.345200 6.678915 4.606641 46 H 5.807445 6.876696 8.453533 6.377390 4.041543 47 H 5.372298 6.965105 8.864928 7.545355 5.158023 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994778 4.537597 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054791 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845105214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000021 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2880 879. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2875 34. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000027 0.000000604 0.000000296 2 9 0.000000226 0.000001084 0.000000625 3 9 -0.000000403 0.000000432 -0.000000044 4 8 -0.000000096 0.000000031 -0.000000288 5 7 0.000000546 -0.000000129 0.000000158 6 7 0.000000824 -0.000000614 0.000000486 7 7 0.000000757 -0.000000597 0.000000435 8 7 -0.000000117 -0.000000007 -0.000000124 9 7 -0.000000421 -0.000001999 -0.000001094 10 6 0.000000870 -0.000000646 0.000000161 11 6 0.000000992 0.000000169 0.000000610 12 6 0.000000432 0.000000081 0.000000327 13 6 0.000000080 0.000000364 0.000000218 14 6 -0.000000171 0.000000565 0.000000140 15 6 -0.000000556 0.000000779 -0.000000019 16 6 -0.000000197 0.000000390 0.000000026 17 6 -0.000000046 0.000000238 -0.000000036 18 6 -0.000000205 -0.000000099 0.000000002 19 6 -0.000000434 -0.000001635 -0.000000984 20 6 -0.000000189 -0.000000486 -0.000000329 21 6 -0.000000075 -0.000000659 -0.000000371 22 6 -0.000000061 -0.000001079 -0.000000559 23 6 -0.000000314 -0.000001285 -0.000000668 24 6 -0.000000484 -0.000001100 -0.000000733 25 6 -0.000000373 -0.000000746 -0.000000532 26 6 0.000000043 0.000000511 0.000000324 27 6 -0.000000094 0.000000349 -0.000000008 28 6 -0.000000223 0.000000605 0.000000062 29 6 -0.000000047 0.000000922 0.000000393 30 6 0.000000171 0.000001066 0.000000471 31 6 0.000000096 0.000000957 0.000000353 32 1 0.000000905 -0.000001068 0.000000184 33 1 0.000000849 0.000000181 0.000000700 34 1 -0.000000149 -0.000000188 -0.000000062 35 1 -0.000000044 0.000000887 0.000000350 36 1 0.000000029 0.000000182 0.000000056 37 1 0.000000080 -0.000000491 -0.000000160 38 1 -0.000000030 -0.000001176 -0.000000510 39 1 -0.000000596 -0.000001282 -0.000000910 40 1 -0.000000494 -0.000000589 -0.000000583 41 1 -0.000000257 0.000000084 -0.000000112 42 1 -0.000000086 0.000001060 0.000000411 43 1 0.000000226 0.000001350 0.000000721 44 1 0.000000579 0.000000443 0.000000561 45 1 0.000000480 0.000000053 0.000000400 46 1 -0.000000698 0.000000525 -0.000000260 47 1 -0.000000707 0.000000975 -0.000000071 48 1 -0.000000596 0.000000981 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001999 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000048 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= 7.28D-12 DEPred=-9.13D-12 R=-7.97D-01 Trust test=-7.97D-01 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.46242948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 -0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 -0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 -0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 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D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.263702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979011 6.698544 2 9 0 -1.994851 10.816555 2.790161 3 9 0 2.389861 9.347521 -0.042763 4 8 0 1.083863 8.428603 4.478996 5 7 0 1.111215 11.213436 5.091373 6 7 0 2.123748 10.940271 5.942228 7 7 0 2.684197 12.647522 4.567203 8 7 0 -0.489079 7.380158 6.492150 9 7 0 3.766014 4.200574 11.973165 10 6 0 3.039601 11.825026 5.587916 11 6 0 1.462953 12.228922 4.281330 12 6 0 -0.109881 10.438918 5.113596 13 6 0 -0.053385 9.196317 4.181822 14 6 0 -1.352370 8.343988 4.379153 15 6 0 -1.368972 7.118750 3.455542 16 6 0 -1.474969 7.895317 5.809769 17 6 0 -2.183588 7.277628 8.053904 18 6 0 -0.863878 7.030630 7.772014 19 6 0 2.981154 4.682663 11.262832 20 6 0 0.123823 6.434239 8.682000 21 6 0 -0.110423 6.363710 10.063711 22 6 0 0.820137 5.787992 10.913047 23 6 0 2.016447 5.274522 10.390344 24 6 0 2.266063 5.346397 9.012741 25 6 0 1.325713 5.921517 8.172205 26 6 0 0.070948 9.646302 2.730036 27 6 0 1.187497 9.285902 1.973627 28 6 0 1.301719 9.710973 0.658690 29 6 0 0.337333 10.494437 0.043747 30 6 0 -0.781224 10.861125 0.785602 31 6 0 -0.893293 10.436209 2.099750 32 1 0 3.996167 11.881751 6.090237 33 1 0 0.807119 12.628792 3.520627 34 1 0 0.900370 7.982357 5.329518 35 1 0 -2.211012 8.978545 4.143416 36 1 0 -2.733785 7.069905 8.960448 37 1 0 -1.020509 6.777288 10.485577 38 1 0 0.631016 5.740881 11.980037 39 1 0 3.191117 4.949395 8.608502 40 1 0 1.514288 5.970373 7.105658 41 1 0 1.960590 8.673587 2.420559 42 1 0 0.460215 10.807778 -0.986850 43 1 0 -1.568146 11.472149 0.357355 44 1 0 -0.941390 11.088177 4.835034 45 1 0 -0.252758 10.114973 6.145855 46 1 0 -0.488798 6.497078 3.635189 47 1 0 -2.263931 6.518196 3.637240 48 1 0 -1.370860 7.426651 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926370 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446422 3.885967 5.610341 2.851499 0.000000 6 N 5.936393 5.187841 6.199016 3.087213 1.350480 7 N 7.632552 5.329523 5.677009 4.513106 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383735 9 N 9.349359 12.699856 13.144101 9.012921 10.177783 10 C 7.217041 5.847235 6.185851 4.073120 2.083091 11 C 6.596605 4.021788 5.278202 3.824291 1.345771 12 C 4.088684 3.015638 5.833344 2.422624 1.446184 13 C 4.036794 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715613 3.808966 5.597713 2.963034 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267828 17 C 1.714705 6.345599 9.526643 4.978047 5.926459 18 C 2.543279 6.358552 8.776419 4.073326 5.346278 19 C 8.189045 11.583238 12.244468 7.978233 9.177940 20 C 3.982949 7.642464 9.473312 4.750201 6.058735 21 C 4.699425 8.734038 10.830298 6.072820 7.052403 22 C 6.073968 9.959512 11.626007 6.959841 7.963169 23 C 6.764814 10.225822 11.206181 6.764760 8.010571 24 C 6.297194 9.316573 9.900832 5.608247 7.150731 25 C 4.981851 7.997121 8.964130 4.470321 6.127148 26 C 5.267683 2.375002 3.626988 2.359587 3.018937 27 C 6.424918 3.624495 2.348469 2.650014 3.666271 28 C 7.595265 4.078340 1.344689 4.035675 4.684268 29 C 7.843590 3.617407 2.352822 4.949385 5.156974 30 C 6.931104 2.343744 3.610120 4.799674 4.716473 31 C 5.610745 1.354533 4.068748 3.687877 3.684012 32 H 8.004074 6.922243 6.827608 4.796024 3.125272 33 H 6.778769 3.415966 5.096035 4.317018 2.136106 34 H 4.101052 4.781561 5.739657 0.977851 3.246697 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256435 10.606465 6.041846 6.850008 37 H 4.423625 8.745538 11.361455 6.575275 7.302129 38 H 6.770361 10.821805 12.674743 7.980886 8.810967 39 H 7.122468 9.755559 9.738065 5.796398 7.478931 40 H 4.926278 7.377198 7.954350 3.623191 5.631121 41 H 6.561191 4.513805 2.589675 2.250740 3.782264 42 H 8.877061 4.504802 2.597534 5.993737 6.126431 43 H 7.373268 2.555470 4.509984 5.769250 5.445808 44 H 4.151662 2.316261 6.157924 3.361807 2.072339 45 H 3.496622 3.845490 6.772844 2.721914 2.044254 46 H 4.208796 4.651898 5.471657 2.629841 5.188887 47 H 3.463763 4.389286 6.573073 3.945368 5.962499 48 H 4.611299 3.468073 4.882078 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450132 6.443618 0.000000 9 N 9.191994 11.285811 7.632634 0.000000 10 C 1.321785 1.358185 5.746831 9.971527 0.000000 11 C 2.203600 1.322266 5.675267 11.354417 2.087131 12 C 2.434561 3.603242 3.376420 10.049537 3.473545 13 C 3.298532 4.421955 2.970837 10.012506 4.295785 14 C 4.611647 5.903359 2.477700 10.051605 5.733075 15 C 5.743407 6.944875 3.172307 10.365025 6.792023 16 C 4.715936 6.436310 1.304995 8.894183 5.989422 17 C 6.035502 8.042897 2.306719 7.760582 7.351302 18 C 5.249697 7.376254 1.378657 6.862565 6.556955 19 C 8.258428 10.409544 6.486787 1.163181 9.122578 20 C 5.640069 7.879845 2.462896 5.393197 6.865545 21 C 6.551569 8.803851 3.732639 4.832384 7.731841 22 C 7.276979 9.528777 4.877845 3.510261 8.350378 23 C 7.204024 9.418917 5.089920 2.592233 8.186529 24 C 6.382768 8.558275 4.252102 3.510965 7.368882 25 C 5.549554 7.751171 2.871183 4.833633 6.668387 26 C 4.025733 4.383102 4.427475 11.346582 4.661247 27 C 4.400375 4.501915 5.182645 11.510867 4.789627 28 C 5.486591 5.080457 6.532144 12.823985 5.637972 29 C 6.179169 5.532197 7.208577 13.916881 6.309559 30 C 5.919115 5.431470 6.690827 13.791370 6.212088 31 C 4.911339 4.876132 5.366191 12.572852 5.437258 32 H 2.101011 2.151116 6.367362 9.677929 1.081925 33 H 3.232455 2.149209 6.169135 12.297777 3.147015 34 H 3.259037 5.052418 1.909168 8.164058 4.405586 35 H 5.086673 6.132215 3.322114 10.948005 6.144752 36 H 6.905433 8.931122 3.350740 7.717312 8.204701 37 H 6.918005 9.122041 4.073491 5.635883 8.121036 38 H 8.106605 10.337666 5.835987 3.492965 9.147530 39 H 6.643711 8.709203 4.891973 3.494596 7.511405 40 H 5.140515 7.238560 2.525345 5.647573 6.237554 41 H 4.191257 4.574259 4.924600 10.701388 4.596519 42 H 7.127203 6.259255 8.281617 14.917958 7.135516 43 H 6.715935 6.098093 7.452817 14.705649 6.979586 44 H 3.262334 3.955778 4.086565 10.979601 4.118018 45 H 2.523957 4.187081 2.766763 9.224326 3.751693 46 H 5.647105 6.983159 2.990328 9.638424 6.682049 47 H 6.642247 7.932051 3.470387 10.546054 7.752099 48 H 6.087267 6.954635 4.179376 11.327149 6.993951 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392031 1.554173 0.000000 14 C 4.798784 2.543997 1.566132 0.000000 15 C 5.900473 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969516 2.522640 1.504326 2.481265 17 C 7.214215 4.789512 4.817900 3.915590 4.672663 18 C 6.679914 4.387723 4.270430 3.670836 4.346816 19 C 10.391935 8.972294 8.928729 8.920189 9.263470 20 C 7.398481 5.368946 5.283189 4.933638 5.478399 21 C 8.385234 6.411782 6.528670 6.146392 6.769189 22 C 9.267063 7.491974 7.595334 7.344704 7.885270 23 C 9.273084 7.683510 7.629576 7.543539 7.934338 24 C 8.390494 6.839753 6.598447 6.599148 6.872931 25 C 7.412226 5.641182 5.343162 5.237150 5.562518 26 C 3.318753 2.518393 1.525001 2.538000 2.998040 27 C 3.750031 3.587763 2.534549 3.622800 3.664445 28 C 4.414701 4.729557 3.809677 4.770187 4.655598 29 C 4.715142 5.089838 4.354474 5.125941 5.093828 30 C 4.373479 4.400057 3.851707 4.424454 4.634588 31 C 3.677636 3.114002 2.564723 3.127909 3.615242 32 H 3.132067 4.460407 5.220390 6.637050 7.642808 33 H 1.081057 2.859019 3.599935 4.874424 5.924540 34 H 4.410046 2.664943 1.923682 2.471601 3.067168 35 H 4.907341 2.736547 2.168930 1.093389 2.154307 36 H 8.131556 5.747467 5.877196 4.951753 5.671780 37 H 8.624417 6.564674 6.820876 6.312931 7.046943 38 H 10.102320 8.352753 8.556903 8.275471 8.863717 39 H 8.643060 7.296973 6.939642 7.074881 7.214812 40 H 6.866505 5.155010 4.627432 4.613633 4.791169 41 H 4.043578 3.828276 2.726058 3.862698 3.817682 42 H 5.547870 6.138120 5.438361 6.176546 6.057203 43 H 5.015760 5.080938 4.701113 5.099687 5.347010 44 H 2.718227 1.091119 2.189606 2.811993 4.224000 45 H 3.299833 1.091289 2.177408 2.732540 4.178645 46 H 6.089406 4.226981 2.788241 2.170327 1.092454 47 H 6.849591 4.710798 3.515027 2.171380 1.092991 48 H 5.882599 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429052 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764070 2.486884 3.718496 1.402609 26 C 3.865302 6.247970 5.756490 10.291531 6.763581 27 C 4.872210 7.236515 6.551006 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746310 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875334 8.224129 7.968028 12.731898 9.097777 31 C 4.534172 6.862467 6.616147 11.492463 7.770219 32 H 6.775223 7.952567 7.069780 8.922604 7.168520 33 H 5.731831 7.624296 7.225367 11.305270 8.091919 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829048 2.741555 2.729861 4.583109 2.163347 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187384 5.883511 4.634031 2.675948 3.408585 40 H 3.784230 4.035143 2.687722 4.592601 2.152538 41 H 4.888304 7.131445 6.270167 9.754733 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786902 8.671807 13.628011 9.876387 44 H 3.380705 5.140473 5.009544 9.886027 6.131310 45 H 2.556097 3.926740 3.539919 8.133365 4.485716 46 H 2.767021 4.796522 4.187921 8.574007 5.084247 47 H 2.690502 4.482199 4.395348 9.435557 5.581937 48 H 3.436352 5.706920 5.403329 10.241736 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036858 9.077968 9.032040 7.923390 6.713097 27 C 8.699037 9.606432 9.360526 8.138312 7.054116 28 C 10.082298 10.989701 10.719050 9.474685 8.415074 29 C 10.847260 11.854341 11.709782 10.519751 9.378716 30 C 10.332474 11.439676 11.458105 10.362626 9.132405 31 C 8.979020 10.110191 10.190365 9.147522 7.885502 32 H 7.943636 8.395270 8.128081 7.365130 6.854948 33 H 9.105223 10.071970 10.136113 9.237160 8.178854 34 H 5.104341 5.999789 5.847218 4.730701 3.536785 35 H 6.804390 8.074366 8.403291 7.546326 6.171303 36 H 2.932222 4.252800 5.275671 5.288828 4.291811 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248782 9.041551 8.664540 7.390560 6.407683 42 H 11.924356 12.920346 12.746738 11.536013 10.416954 43 H 11.065010 12.224408 12.325614 11.275713 10.012783 44 H 7.095784 8.254524 8.567896 7.791600 6.555214 45 H 5.426032 6.526866 6.826049 6.107603 4.917595 46 H 6.441029 7.428548 7.307737 6.150724 4.920187 47 H 6.779453 7.936122 8.091525 7.126708 5.814420 48 H 7.832111 8.935127 8.935178 7.822336 6.540120 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629879 5.619033 6.440034 7.202204 7.211400 33 H 3.172102 3.703081 4.116915 4.106686 3.623237 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302217 8.312807 9.601027 10.033281 9.220301 37 H 8.340919 9.144491 10.515082 11.166590 10.527321 38 H 10.056267 10.630385 12.016005 12.851364 12.390589 39 H 8.145720 8.175656 9.457376 10.594649 10.579500 40 H 5.894214 6.118600 7.456586 8.468941 8.314562 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995999 4.936606 4.994406 4.058955 45 H 3.462985 4.491011 5.717394 6.142306 5.437678 46 H 3.324188 3.653531 4.732295 5.436895 5.220207 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926551 4.232583 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474596 0.000000 33 H 3.117325 4.163051 0.000000 34 H 4.435089 5.036658 4.986997 0.000000 35 H 2.835091 7.123749 4.777163 3.475619 0.000000 36 H 7.860571 8.756953 8.545810 5.217595 5.207686 37 H 9.150190 8.398905 9.278515 5.632664 6.818052 38 H 11.044894 9.150097 10.910360 7.023259 8.942719 39 H 9.442001 7.419389 9.515412 5.019772 8.084185 40 H 7.127359 6.491163 7.595201 2.753116 5.630438 41 H 3.369630 5.282275 4.264305 3.172367 4.523660 42 H 3.390745 7.983830 4.873786 6.933488 6.066398 43 H 2.136478 7.999705 4.121407 6.557029 4.578821 44 H 2.812322 5.156042 2.675527 3.644545 2.557503 45 H 4.109069 4.601952 3.786086 2.558156 3.022581 46 H 4.247110 7.425421 6.268209 2.646997 3.063004 47 H 4.426437 8.600799 6.839907 3.875613 2.512435 48 H 3.062676 7.887856 5.748545 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312349 0.000000 38 H 4.712336 2.456641 0.000000 39 H 6.302769 4.960081 4.306718 0.000000 40 H 4.763962 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804966 10.087228 7.326285 5.427404 42 H 11.096038 12.249652 13.922743 11.569324 9.486846 43 H 9.734047 11.176873 13.144218 11.544623 9.236370 44 H 6.031436 7.107647 9.061848 8.306703 6.113755 45 H 4.832170 5.528360 7.345162 6.678930 4.606667 46 H 5.807451 6.876704 8.453538 6.377377 4.041526 47 H 5.372307 6.965123 8.864942 7.545338 5.158000 48 H 6.703056 8.112084 9.924218 8.087373 5.702728 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481231 5.994786 4.537606 0.000000 45 H 4.566655 7.201653 6.089245 1.771889 0.000000 46 H 3.494570 6.391088 6.054793 4.766829 4.410026 47 H 4.896182 6.870495 5.981924 4.905970 4.824393 48 H 3.557189 5.128730 4.539439 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844854798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000023 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3617 3371. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2075 1016. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000039 0.000000650 0.000000206 2 9 0.000000394 0.000001020 0.000000648 3 9 -0.000000321 0.000000405 -0.000000096 4 8 -0.000000140 -0.000000076 0.000000105 5 7 0.000000685 -0.000000114 0.000000576 6 7 0.000000564 -0.000000500 0.000000019 7 7 0.000001127 -0.000000342 0.000000530 8 7 -0.000000199 0.000000066 -0.000000109 9 7 -0.000000400 -0.000002008 -0.000001069 10 6 0.000000850 -0.000000725 0.000000366 11 6 0.000000724 -0.000000310 0.000000392 12 6 0.000000450 0.000000252 0.000000419 13 6 -0.000000015 0.000000264 0.000000098 14 6 -0.000000137 0.000000670 0.000000146 15 6 -0.000000585 0.000000775 -0.000000111 16 6 -0.000000129 0.000000432 0.000000133 17 6 -0.000000059 0.000000165 0.000000112 18 6 -0.000000106 -0.000000085 -0.000000239 19 6 -0.000000453 -0.000001627 -0.000000999 20 6 -0.000000207 -0.000000505 -0.000000366 21 6 -0.000000077 -0.000000699 -0.000000228 22 6 -0.000000151 -0.000001061 -0.000000496 23 6 -0.000000253 -0.000001305 -0.000000745 24 6 -0.000000404 -0.000001115 -0.000000682 25 6 -0.000000360 -0.000000701 -0.000000580 26 6 -0.000000042 0.000000562 0.000000115 27 6 -0.000000232 0.000000408 0.000000089 28 6 -0.000000167 0.000000554 0.000000132 29 6 -0.000000072 0.000000928 0.000000291 30 6 0.000000058 0.000001105 0.000000560 31 6 0.000000178 0.000000830 0.000000550 32 1 0.000000934 -0.000001027 0.000000216 33 1 0.000000836 0.000000236 0.000000615 34 1 -0.000000156 -0.000000058 -0.000000239 35 1 0.000000006 0.000000862 0.000000337 36 1 -0.000000048 0.000000187 0.000000083 37 1 0.000000065 -0.000000539 -0.000000162 38 1 -0.000000051 -0.000001203 -0.000000521 39 1 -0.000000592 -0.000001247 -0.000000921 40 1 -0.000000471 -0.000000577 -0.000000542 41 1 -0.000000300 0.000000127 -0.000000170 42 1 -0.000000087 0.000001089 0.000000345 43 1 0.000000221 0.000001372 0.000000685 44 1 0.000000602 0.000000426 0.000000588 45 1 0.000000482 0.000000007 0.000000268 46 1 -0.000000714 0.000000520 -0.000000263 47 1 -0.000000693 0.000000979 -0.000000079 48 1 -0.000000598 0.000000936 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 RMS 0.000000586 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 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -5.00D-12 DEPred=-1.26D-11 R= 3.96D-01 Trust test= 3.96D-01 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.55042906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726749D-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 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 -0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 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-3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11409 -0.00000 0.00000 0.00000 0.00000 -3.11409 D13 0.03885 -0.00000 0.00000 0.00000 0.00000 0.03886 D14 -1.55657 -0.00000 0.00000 -0.00002 -0.00002 -1.55659 D15 2.58040 -0.00000 0.00000 -0.00002 -0.00002 2.58037 D16 0.54179 -0.00000 0.00000 -0.00002 -0.00002 0.54177 D17 1.55219 -0.00000 0.00000 -0.00002 -0.00002 1.55216 D18 -0.59403 -0.00000 0.00000 -0.00002 -0.00002 -0.59406 D19 -2.63264 -0.00000 0.00000 -0.00003 -0.00003 -2.63266 D20 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 -0.00000 0.00000 -0.00000 -0.00000 3.13177 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D27 -3.12397 0.00000 0.00000 0.00001 0.00001 -3.12397 D28 0.01389 -0.00000 0.00000 -0.00000 -0.00000 0.01389 D29 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-0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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 0.000024 0.000004 NO Predicted change in Energy=-1.358729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979012 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347510 -0.042773 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940275 5.942255 7 7 0 2.684230 12.647491 4.567207 8 7 0 -0.489078 7.380168 6.492153 9 7 0 3.766020 4.200581 11.973165 10 6 0 3.039604 11.825013 5.587944 11 6 0 1.462987 12.228897 4.281317 12 6 0 -0.109883 10.438927 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118755 3.455546 16 6 0 -1.474969 7.895324 5.809772 17 6 0 -2.183589 7.277626 8.053905 18 6 0 -0.863877 7.030633 7.772015 19 6 0 2.981159 4.682669 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363678 10.063707 22 6 0 0.820124 5.787961 10.913042 23 6 0 2.016451 5.274527 10.390344 24 6 0 2.266083 5.346437 9.012746 25 6 0 1.325731 5.921555 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187489 9.285899 1.973621 28 6 0 1.301708 9.710966 0.658682 29 6 0 0.337322 10.494430 0.043740 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436209 2.099747 32 1 0 3.996160 11.881739 6.090283 33 1 0 0.807172 12.628759 3.520592 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020538 6.777227 10.485571 38 1 0 0.630990 5.740823 11.980029 39 1 0 3.191150 4.949462 8.608509 40 1 0 1.514319 5.970437 7.105667 41 1 0 1.960582 8.673584 2.420552 42 1 0 0.460201 10.807768 -0.986858 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941384 11.088191 4.835021 45 1 0 -0.252768 10.114985 6.145849 46 1 0 -0.488805 6.497082 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370870 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446425 3.885975 5.610349 2.851490 0.000000 6 N 5.936381 5.187849 6.199054 3.087219 1.350480 7 N 7.632557 5.329544 5.677010 4.513084 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177774 10 C 7.217033 5.847251 6.185885 4.073113 2.083092 11 C 6.596618 4.021805 5.278183 3.824265 1.345771 12 C 4.088692 3.015634 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808964 5.597710 2.963038 5.059023 16 C 1.737351 4.233431 7.162257 2.933081 4.267824 17 C 1.714705 6.345602 9.526643 4.978048 5.926461 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189045 11.583240 12.244471 7.978234 9.177931 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734052 10.830310 6.072832 7.052423 22 C 6.073968 9.959524 11.626018 6.959851 7.963184 23 C 6.764815 10.225824 11.206183 6.764761 8.010563 24 C 6.297196 9.316565 9.900824 5.608237 7.150700 25 C 4.981853 7.997112 8.964121 4.470308 6.127115 26 C 5.267684 2.375001 3.626988 2.359588 3.018943 27 C 6.424918 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035678 4.684277 29 C 7.843590 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687878 3.684021 32 H 8.004059 6.922260 6.827659 4.796023 3.125272 33 H 6.778794 3.415985 5.095981 4.316984 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361475 6.575295 7.302170 38 H 6.770360 10.821822 12.674760 7.980901 8.810996 39 H 7.122470 9.755544 9.738048 5.796379 7.478882 40 H 4.926281 7.377180 7.954330 3.623162 5.631063 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151682 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188885 47 H 3.463755 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191977 11.285777 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971493 0.000000 11 C 2.203600 1.322266 5.675256 11.354398 2.087132 12 C 2.434560 3.603242 3.376423 10.049544 3.473545 13 C 3.298539 4.421950 2.970838 10.012510 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944870 3.172309 10.365027 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989410 17 C 6.035487 8.042896 2.306719 7.760583 7.351288 18 C 5.249680 7.376242 1.378657 6.862565 6.556936 19 C 8.258410 10.409512 6.486788 1.163181 9.122545 20 C 5.640051 7.879827 2.462897 5.393198 6.865520 21 C 6.551575 8.803862 3.732643 4.832384 7.731843 22 C 7.276982 9.528781 4.877848 3.510261 8.350375 23 C 7.204006 9.418888 5.089921 2.592233 8.186498 24 C 6.382727 8.558216 4.252101 3.510965 7.368823 25 C 5.549509 7.751115 2.871180 4.833634 6.668329 26 C 4.025754 4.383106 4.427476 11.346584 4.661266 27 C 4.400405 4.501913 5.182645 11.510870 4.789651 28 C 5.486626 5.080464 6.532144 12.823988 5.638005 29 C 6.179201 5.532215 7.208577 13.916884 6.309594 30 C 5.919140 5.431493 6.690828 13.791373 6.212118 31 C 4.911358 4.876150 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367339 9.677884 1.081925 33 H 3.232455 2.149209 6.169129 12.297762 3.147015 34 H 3.259033 5.052393 1.909166 8.164060 4.405571 35 H 5.086670 6.132220 3.322114 10.948007 6.144753 36 H 6.905417 8.931124 3.350740 7.717315 8.204688 37 H 6.918030 9.122080 4.073497 5.635882 8.121062 38 H 8.106621 10.337688 5.835991 3.492965 9.147543 39 H 6.643652 8.709118 4.891970 3.494597 7.511323 40 H 5.140448 7.238475 2.525339 5.647573 6.237471 41 H 4.191288 4.574247 4.924601 10.701391 4.596539 42 H 7.127237 6.259275 8.281617 14.917961 7.135554 43 H 6.715957 6.098122 7.452817 14.705652 6.979617 44 H 3.262330 3.955783 4.086576 10.979613 4.118018 45 H 2.523948 4.187081 2.766767 9.224339 3.751688 46 H 5.647112 6.983147 2.990330 9.638427 6.682048 47 H 6.642247 7.932047 3.470389 10.546055 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391917 8.972302 8.928732 8.920191 9.263472 20 C 7.398473 5.368955 5.283192 4.933639 5.478399 21 C 8.385255 6.411810 6.528685 6.146397 6.769185 22 C 9.267077 7.491998 7.595347 7.344708 7.885267 23 C 9.273069 7.683518 7.629579 7.543540 7.934340 24 C 8.390450 6.839743 6.598440 6.599147 6.872937 25 C 7.412183 5.641169 5.343153 5.237148 5.562524 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750013 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410022 2.664943 1.923682 2.471600 3.067170 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624464 6.564718 6.820900 6.312939 7.046937 38 H 10.102351 8.352787 8.556922 8.275477 8.863712 39 H 8.642992 7.296951 6.939627 7.074877 7.214821 40 H 6.866434 5.154978 4.627410 4.613628 4.791182 41 H 4.043551 3.828279 2.726059 3.862697 3.817680 42 H 5.547869 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732535 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718496 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366525 28 C 6.127007 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616150 11.492465 7.770222 32 H 6.775208 7.952545 7.069753 8.922560 7.168487 33 H 5.731834 7.624317 7.225373 11.305257 8.091919 34 H 2.424962 4.174891 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675948 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380717 5.140495 5.009562 9.886040 6.131327 45 H 2.556095 3.926749 3.539929 8.133379 4.485729 46 H 2.767021 4.796517 4.187920 8.574010 5.084246 47 H 2.690501 4.482192 4.395345 9.435558 5.581935 48 H 3.436352 5.706916 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360529 8.138304 7.054107 28 C 10.082310 10.989713 10.719052 9.474677 8.415064 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439687 11.458108 10.362618 9.132397 31 C 8.979034 10.110203 10.190368 9.147515 7.885493 32 H 7.943629 8.395257 8.128039 7.365061 6.854882 33 H 9.105252 10.071991 10.136102 9.237120 8.178816 34 H 5.104352 5.999798 5.847220 4.730693 3.536773 35 H 6.804395 8.074371 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041563 8.664542 7.390552 6.407673 42 H 11.924368 12.920358 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325617 11.275706 10.012775 44 H 7.095820 8.254556 8.567910 7.791596 6.555209 45 H 5.426065 6.526896 6.826063 6.107599 4.917586 46 H 6.441024 7.428545 7.307739 6.150732 4.920196 47 H 6.779442 7.936113 8.091525 7.126719 5.814431 48 H 7.832108 8.935126 8.935181 7.822341 6.540125 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629903 5.619068 6.440079 7.202250 7.211438 33 H 3.172076 3.703036 4.116869 4.106655 3.623226 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340942 9.144512 10.515103 11.166612 10.527344 38 H 10.056285 10.630402 12.016022 12.851382 12.390607 39 H 8.145704 8.175639 9.457359 10.594634 10.579484 40 H 5.894192 6.118578 7.456565 8.468922 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380632 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437673 46 H 3.324186 3.653529 4.732292 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666445 3.192164 3.926549 4.232580 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474623 0.000000 33 H 3.117319 4.163052 0.000000 34 H 4.435089 5.036646 4.986970 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860574 8.756929 8.545836 5.217595 5.207685 37 H 9.150213 8.398920 9.278572 5.632682 6.818061 38 H 11.044912 9.150100 10.910398 7.023272 8.942725 39 H 9.441986 7.419296 9.515348 5.019757 8.084180 40 H 7.127340 6.491073 7.595135 2.753088 5.630433 41 H 3.369629 5.282307 4.264253 3.172370 4.523660 42 H 3.390745 7.983881 4.873757 6.933489 6.066398 43 H 2.136478 7.999742 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644547 2.557508 45 H 4.109064 4.601945 3.786094 2.558159 3.022570 46 H 4.247107 7.425424 6.268185 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875614 2.512435 48 H 3.062673 7.887869 5.748527 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087245 7.326267 5.427380 42 H 11.096039 12.249673 13.922761 11.569309 9.486828 43 H 9.734050 11.176896 13.144236 11.544609 9.236353 44 H 6.031459 7.107700 9.061890 8.306686 6.113732 45 H 4.832179 5.528408 7.345202 6.678914 4.606640 46 H 5.807445 6.876695 8.453532 6.377390 4.041543 47 H 5.372298 6.965104 8.864927 7.545355 5.158024 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994778 4.537597 0.000000 45 H 4.566661 7.201651 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054791 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845184351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2470 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3526 3448. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000075 0.000000621 0.000000265 2 9 0.000000234 0.000001084 0.000000612 3 9 -0.000000389 0.000000429 -0.000000061 4 8 -0.000000137 0.000000041 -0.000000283 5 7 0.000000712 -0.000000108 0.000000192 6 7 0.000000704 -0.000000540 0.000000378 7 7 0.000000786 -0.000000448 0.000000273 8 7 -0.000000229 0.000000020 -0.000000117 9 7 -0.000000459 -0.000001977 -0.000001128 10 6 0.000000834 -0.000000838 0.000000333 11 6 0.000000827 0.000000043 0.000000680 12 6 0.000000500 0.000000108 0.000000342 13 6 0.000000094 0.000000398 0.000000189 14 6 -0.000000188 0.000000563 0.000000155 15 6 -0.000000547 0.000000786 -0.000000020 16 6 -0.000000081 0.000000351 0.000000056 17 6 -0.000000032 0.000000229 -0.000000009 18 6 -0.000000120 -0.000000100 -0.000000064 19 6 -0.000000303 -0.000001712 -0.000000867 20 6 -0.000000200 -0.000000486 -0.000000327 21 6 -0.000000066 -0.000000659 -0.000000402 22 6 -0.000000100 -0.000001063 -0.000000551 23 6 -0.000000382 -0.000001245 -0.000000717 24 6 -0.000000498 -0.000001081 -0.000000800 25 6 -0.000000391 -0.000000741 -0.000000518 26 6 0.000000061 0.000000502 0.000000312 27 6 -0.000000148 0.000000363 0.000000035 28 6 -0.000000206 0.000000581 0.000000092 29 6 -0.000000043 0.000000936 0.000000356 30 6 0.000000132 0.000001079 0.000000497 31 6 0.000000132 0.000000921 0.000000390 32 1 0.000000951 -0.000001039 0.000000187 33 1 0.000000885 0.000000188 0.000000702 34 1 -0.000000136 -0.000000187 -0.000000069 35 1 -0.000000040 0.000000880 0.000000349 36 1 0.000000016 0.000000173 0.000000078 37 1 0.000000074 -0.000000496 -0.000000156 38 1 -0.000000026 -0.000001189 -0.000000498 39 1 -0.000000579 -0.000001281 -0.000000900 40 1 -0.000000491 -0.000000582 -0.000000572 41 1 -0.000000257 0.000000090 -0.000000123 42 1 -0.000000084 0.000001060 0.000000402 43 1 0.000000224 0.000001353 0.000000714 44 1 0.000000580 0.000000435 0.000000564 45 1 0.000000474 0.000000069 0.000000372 46 1 -0.000000705 0.000000528 -0.000000264 47 1 -0.000000711 0.000000968 -0.000000072 48 1 -0.000000596 0.000000975 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 RMS 0.000000586 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 0.000000040 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= 2.64D-11 DEPred=-1.36D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.25191115D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.176585D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979011 6.698544 2 9 0 -1.994852 10.816556 2.790160 3 9 0 2.389858 9.347517 -0.042765 4 8 0 1.083862 8.428605 4.478996 5 7 0 1.111217 11.213435 5.091373 6 7 0 2.123745 10.940272 5.942235 7 7 0 2.684206 12.647514 4.567203 8 7 0 -0.489079 7.380161 6.492151 9 7 0 3.766016 4.200576 11.973165 10 6 0 3.039603 11.825023 5.587922 11 6 0 1.462962 12.228915 4.281326 12 6 0 -0.109881 10.438921 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352372 8.343990 4.379154 15 6 0 -1.368975 7.118752 3.455543 16 6 0 -1.474969 7.895319 5.809770 17 6 0 -2.183589 7.277627 8.053905 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981155 4.682664 11.262831 20 6 0 0.123824 6.434240 8.682000 21 6 0 -0.110428 6.363699 10.063709 22 6 0 0.820133 5.787981 10.913045 23 6 0 2.016448 5.274524 10.390344 24 6 0 2.266070 5.346410 9.012743 25 6 0 1.325719 5.921530 8.172207 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187495 9.285901 1.973627 28 6 0 1.301716 9.710970 0.658689 29 6 0 0.337331 10.494434 0.043746 30 6 0 -0.781225 10.861124 0.785600 31 6 0 -0.893294 10.436209 2.099749 32 1 0 3.996167 11.881748 6.090247 33 1 0 0.807132 12.628784 3.520618 34 1 0 0.900369 7.982359 5.329519 35 1 0 -2.211013 8.978547 4.143418 36 1 0 -2.733786 7.069904 8.960448 37 1 0 -1.020519 6.777268 10.485575 38 1 0 0.631007 5.740861 11.980034 39 1 0 3.191128 4.949417 8.608504 40 1 0 1.514298 5.970394 7.105661 41 1 0 1.960588 8.673586 2.420558 42 1 0 0.460212 10.807774 -0.986852 43 1 0 -1.568147 11.472149 0.357354 44 1 0 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6.345601 9.526643 4.978047 5.926460 18 C 2.543279 6.358553 8.776419 4.073326 5.346278 19 C 8.189045 11.583239 12.244467 7.978233 9.177937 20 C 3.982950 7.642465 9.473311 4.750201 6.058735 21 C 4.699424 8.734043 10.830301 6.072824 7.052410 22 C 6.073968 9.959516 11.626010 6.959844 7.963175 23 C 6.764815 10.225823 11.206180 6.764760 8.010569 24 C 6.297195 9.316570 9.900828 5.608244 7.150721 25 C 4.981851 7.997118 8.964125 4.470316 6.127138 26 C 5.267683 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684270 29 C 7.843590 3.617407 2.352822 4.949385 5.156976 30 C 6.931105 2.343744 3.610120 4.799674 4.716475 31 C 5.610746 1.354533 4.068748 3.687877 3.684014 32 H 8.004072 6.922247 6.827619 4.796024 3.125272 33 H 6.778776 3.415970 5.096021 4.317009 2.136106 34 H 4.101051 4.781560 5.739657 0.977851 3.246694 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256437 10.606464 6.041847 6.850011 37 H 4.423625 8.745547 11.361461 6.575281 7.302144 38 H 6.770361 10.821811 12.674747 7.980891 8.810978 39 H 7.122468 9.755554 9.738058 5.796391 7.478915 40 H 4.926279 7.377192 7.954342 3.623181 5.631102 41 H 6.561191 4.513805 2.589675 2.250740 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126434 43 H 7.373269 2.555470 4.509984 5.769250 5.445811 44 H 4.151668 2.316261 6.157923 3.361807 2.072339 45 H 3.496624 3.845488 6.772845 2.721915 2.044254 46 H 4.208794 4.651897 5.471655 2.629842 5.188886 47 H 3.463760 4.389286 6.573072 3.945369 5.962498 48 H 4.611297 3.468072 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450129 6.443614 0.000000 9 N 9.191990 11.285803 7.632634 0.000000 10 C 1.321785 1.358185 5.746826 9.971519 0.000000 11 C 2.203600 1.322266 5.675264 11.354412 2.087132 12 C 2.434560 3.603242 3.376420 10.049538 3.473545 13 C 3.298534 4.421954 2.970837 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051605 5.733075 15 C 5.743409 6.944873 3.172308 10.365025 6.792023 16 C 4.715934 6.436309 1.304995 8.894183 5.989420 17 C 6.035499 8.042898 2.306719 7.760582 7.351300 18 C 5.249693 7.376251 1.378657 6.862565 6.556951 19 C 8.258423 10.409536 6.486787 1.163181 9.122570 20 C 5.640065 7.879841 2.462896 5.393197 6.865539 21 C 6.551573 8.803857 3.732640 4.832384 7.731845 22 C 7.276982 9.528781 4.877846 3.510261 8.350380 23 C 7.204020 9.418910 5.089920 2.592233 8.186522 24 C 6.382756 8.558258 4.252102 3.510965 7.368865 25 C 5.549540 7.751155 2.871182 4.833633 6.668370 26 C 4.025738 4.383102 4.427475 11.346582 4.661251 27 C 4.400382 4.501913 5.182644 11.510867 4.789632 28 C 5.486599 5.080458 6.532143 12.823985 5.637979 29 C 6.179176 5.532200 7.208577 13.916881 6.309566 30 C 5.919121 5.431475 6.690827 13.791370 6.212095 31 C 4.911344 4.876136 5.366191 12.572853 5.437263 32 H 2.101011 2.151116 6.367357 9.677918 1.081925 33 H 3.232455 2.149208 6.169133 12.297773 3.147015 34 H 3.259036 5.052412 1.909168 8.164058 4.405582 35 H 5.086672 6.132216 3.322114 10.948005 6.144752 36 H 6.905430 8.931124 3.350740 7.717313 8.204700 37 H 6.918016 9.122056 4.073493 5.635883 8.121048 38 H 8.106612 10.337676 5.835988 3.492965 9.147538 39 H 6.643692 8.709178 4.891972 3.494596 7.511380 40 H 5.140494 7.238534 2.525343 5.647573 6.237528 41 H 4.191264 4.574255 4.924600 10.701387 4.596523 42 H 7.127211 6.259258 8.281616 14.917957 7.135524 43 H 6.715940 6.098099 7.452817 14.705649 6.979593 44 H 3.262333 3.955779 4.086568 10.979604 4.118018 45 H 2.523955 4.187081 2.766764 9.224329 3.751692 46 H 5.647107 6.983155 2.990328 9.638425 6.682049 47 H 6.642247 7.932050 3.470388 10.546054 7.752098 48 H 6.087270 6.954634 4.179377 11.327150 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900471 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969517 2.522640 1.504326 2.481264 17 C 7.214218 4.789516 4.817901 3.915590 4.672661 18 C 6.679914 4.387726 4.270431 3.670836 4.346816 19 C 10.391931 8.972296 8.928729 8.920189 9.263471 20 C 7.398479 5.368948 5.283189 4.933638 5.478399 21 C 8.385242 6.411791 6.528674 6.146393 6.769188 22 C 9.267068 7.491981 7.595338 7.344705 7.885269 23 C 9.273080 7.683512 7.629576 7.543539 7.934338 24 C 8.390481 6.839748 6.598444 6.599148 6.872933 25 C 7.412213 5.641177 5.343158 5.237149 5.562520 26 C 3.318750 2.518393 1.525001 2.538000 2.998040 27 C 3.750026 3.587763 2.534549 3.622800 3.664444 28 C 4.414697 4.729557 3.809677 4.770186 4.655597 29 C 4.715141 5.089838 4.354474 5.125941 5.093827 30 C 4.373480 4.400057 3.851707 4.424454 4.634587 31 C 3.677637 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220392 6.637050 7.642809 33 H 1.081057 2.859019 3.599930 4.874422 5.924536 34 H 4.410040 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131560 5.747471 5.877197 4.951753 5.671778 37 H 8.624433 6.564688 6.820884 6.312933 7.046941 38 H 10.102331 8.352764 8.556909 8.275473 8.863716 39 H 8.643039 7.296965 6.939636 7.074879 7.214815 40 H 6.866483 5.154999 4.627424 4.613631 4.791174 41 H 4.043570 3.828277 2.726058 3.862698 3.817681 42 H 5.547869 6.138120 5.438361 6.176545 6.057201 43 H 5.015763 5.080938 4.701113 5.099687 5.347009 44 H 2.718229 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089402 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429052 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161827 3.764071 2.486885 3.718496 1.402609 26 C 3.865302 6.247971 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992527 8.553769 12.908693 9.547262 30 C 5.875335 8.224130 7.968029 12.731898 9.097777 31 C 4.534172 6.862468 6.616148 11.492463 7.770220 32 H 6.775220 7.952563 7.069774 8.922594 7.168512 33 H 5.731831 7.624302 7.225369 11.305267 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829049 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187383 5.883513 4.634031 2.675948 3.408585 40 H 3.784229 4.035144 2.687722 4.592601 2.152538 41 H 4.888303 7.131444 6.270167 9.754733 6.898843 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786904 8.671808 13.628011 9.876388 44 H 3.380708 5.140479 5.009549 9.886030 6.131314 45 H 2.556097 3.926743 3.539922 8.133368 4.485719 46 H 2.767021 4.796520 4.187921 8.574008 5.084247 47 H 2.690502 4.482197 4.395347 9.435557 5.581936 48 H 3.436352 5.706918 5.403329 10.241737 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077972 9.032041 7.923386 6.713093 27 C 8.699041 9.606435 9.360526 8.138308 7.054112 28 C 10.082301 10.989704 10.719049 9.474681 8.415069 29 C 10.847264 11.854344 11.709782 10.519748 9.378713 30 C 10.332478 11.439679 11.458105 10.362623 9.132402 31 C 8.979024 10.110195 10.190366 9.147519 7.885499 32 H 7.943638 8.395270 8.128071 7.365111 6.854929 33 H 9.105232 10.071977 10.136110 9.237148 8.178843 34 H 5.104344 5.999791 5.847218 4.730698 3.536781 35 H 6.804391 8.074367 8.403291 7.546325 6.171302 36 H 2.932221 4.252799 5.275672 5.288830 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248785 9.041553 8.664539 7.390556 6.407678 42 H 11.924359 12.920349 12.746738 11.536010 10.416950 43 H 11.065014 12.224412 12.325614 11.275710 10.012780 44 H 7.095794 8.254533 8.567899 7.791597 6.555211 45 H 5.426042 6.526875 6.826052 6.107600 4.917591 46 H 6.441027 7.428547 7.307738 6.150726 4.920190 47 H 6.779449 7.936119 8.091525 7.126712 5.814423 48 H 7.832110 8.935127 8.935179 7.822337 6.540122 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629884 5.619041 6.440044 7.202214 7.211409 33 H 3.172095 3.703069 4.116903 4.106677 3.623233 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033282 9.220302 37 H 8.340926 9.144497 10.515088 11.166597 10.527329 38 H 10.056273 10.630389 12.016009 12.851369 12.390595 39 H 8.145714 8.175649 9.457369 10.594643 10.579494 40 H 5.894206 6.118591 7.456578 8.468934 8.314555 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936605 4.994405 4.058953 45 H 3.462984 4.491011 5.717395 6.142306 5.437677 46 H 3.324187 3.653530 4.732293 5.436893 5.220206 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666446 3.192166 3.926551 4.232582 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474603 0.000000 33 H 3.117322 4.163051 0.000000 34 H 4.435089 5.036655 4.986990 0.000000 35 H 2.835091 7.123749 4.777165 3.475619 0.000000 36 H 7.860573 8.756949 8.545817 5.217595 5.207686 37 H 9.150197 8.398914 9.278533 5.632670 6.818054 38 H 11.044900 9.150103 10.910372 7.023263 8.942720 39 H 9.441995 7.419361 9.515392 5.019767 8.084183 40 H 7.127352 6.491135 7.595180 2.753106 5.630436 41 H 3.369629 5.282282 4.264292 3.172367 4.523660 42 H 3.390745 7.983841 4.873778 6.933488 6.066398 43 H 2.136478 7.999714 4.121407 6.557029 4.578821 44 H 2.812321 5.156042 2.675531 3.644546 2.557504 45 H 4.109068 4.601950 3.786088 2.558157 3.022579 46 H 4.247109 7.425422 6.268202 2.646999 3.063004 47 H 4.426437 8.600799 6.839905 3.875613 2.512435 48 H 3.062675 7.887859 5.748540 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312343 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302771 4.960081 4.306718 0.000000 40 H 4.763966 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804971 10.087232 7.326277 5.427394 42 H 11.096039 12.249659 13.922748 11.569318 9.486839 43 H 9.734048 11.176881 13.144224 11.544618 9.236364 44 H 6.031442 7.107663 9.061860 8.306696 6.113746 45 H 4.832173 5.528375 7.345174 6.678923 4.606657 46 H 5.807449 6.876701 8.453536 6.377382 4.041531 47 H 5.372304 6.965117 8.864937 7.545344 5.158008 48 H 6.703054 8.112083 9.924217 8.087376 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994785 4.537605 0.000000 45 H 4.566656 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391086 6.054792 4.766830 4.410027 47 H 4.896182 6.870494 5.981924 4.905972 4.824393 48 H 3.557189 5.128729 4.539437 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845263978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000017 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2434. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2246 1238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2434. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3135 1506. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000637 0.000000243 2 9 0.000000372 0.000001026 0.000000659 3 9 -0.000000334 0.000000411 -0.000000084 4 8 -0.000000124 -0.000000088 0.000000074 5 7 0.000000581 -0.000000203 0.000000550 6 7 0.000000628 -0.000000494 0.000000079 7 7 0.000001151 -0.000000418 0.000000606 8 7 -0.000000174 0.000000052 -0.000000113 9 7 -0.000000416 -0.000001998 -0.000001083 10 6 0.000000862 -0.000000642 0.000000268 11 6 0.000000814 -0.000000214 0.000000426 12 6 0.000000433 0.000000219 0.000000402 13 6 0.000000011 0.000000266 0.000000129 14 6 -0.000000134 0.000000658 0.000000143 15 6 -0.000000579 0.000000775 -0.000000102 16 6 -0.000000114 0.000000434 0.000000101 17 6 -0.000000074 0.000000168 0.000000104 18 6 -0.000000158 -0.000000081 -0.000000191 19 6 -0.000000405 -0.000001656 -0.000000959 20 6 -0.000000203 -0.000000511 -0.000000330 21 6 -0.000000087 -0.000000687 -0.000000273 22 6 -0.000000163 -0.000001056 -0.000000496 23 6 -0.000000277 -0.000001293 -0.000000741 24 6 -0.000000399 -0.000001115 -0.000000716 25 6 -0.000000377 -0.000000698 -0.000000578 26 6 -0.000000054 0.000000566 0.000000134 27 6 -0.000000179 0.000000395 0.000000038 28 6 -0.000000192 0.000000570 0.000000122 29 6 -0.000000072 0.000000925 0.000000316 30 6 0.000000097 0.000001092 0.000000532 31 6 0.000000146 0.000000861 0.000000510 32 1 0.000000887 -0.000001038 0.000000190 33 1 0.000000808 0.000000241 0.000000597 34 1 -0.000000170 -0.000000062 -0.000000222 35 1 -0.000000003 0.000000879 0.000000330 36 1 -0.000000020 0.000000190 0.000000059 37 1 0.000000080 -0.000000533 -0.000000164 38 1 -0.000000040 -0.000001201 -0.000000511 39 1 -0.000000585 -0.000001259 -0.000000914 40 1 -0.000000474 -0.000000580 -0.000000550 41 1 -0.000000294 0.000000123 -0.000000163 42 1 -0.000000087 0.000001083 0.000000360 43 1 0.000000223 0.000001367 0.000000695 44 1 0.000000593 0.000000435 0.000000572 45 1 0.000000475 0.000000005 0.000000304 46 1 -0.000000709 0.000000520 -0.000000261 47 1 -0.000000696 0.000000981 -0.000000075 48 1 -0.000000597 0.000000945 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001998 RMS 0.000000585 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 0.000000037 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -2.55D-11 DEPred=-7.18D-12 R= 3.55D+00 Trust test= 3.55D+00 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.99922623D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 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0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 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3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92767 0.00000 0.00000 -0.00001 -0.00001 0.92766 D31 3.04236 -0.00000 0.00000 -0.00001 -0.00001 3.04235 D32 -1.12670 -0.00000 0.00000 -0.00001 -0.00001 -1.12671 D33 3.05633 0.00000 0.00000 -0.00001 -0.00001 3.05632 D34 -1.11217 -0.00000 0.00000 -0.00001 -0.00001 -1.11218 D35 1.00195 -0.00000 0.00000 -0.00001 -0.00001 1.00195 D36 -1.13998 0.00000 0.00000 -0.00001 -0.00001 -1.13999 D37 0.97471 -0.00000 0.00000 -0.00001 -0.00001 0.97470 D38 3.08884 -0.00000 0.00000 -0.00001 -0.00001 3.08883 D39 -1.05738 -0.00000 0.00000 -0.00000 -0.00000 -1.05738 D40 1.07234 -0.00000 0.00000 -0.00000 -0.00000 1.07234 D41 3.13638 -0.00000 0.00000 -0.00000 -0.00000 3.13638 D42 3.11621 -0.00000 0.00000 -0.00000 -0.00000 3.11621 D43 -1.03726 -0.00000 0.00000 -0.00000 -0.00000 -1.03726 D44 1.02678 -0.00000 0.00000 -0.00000 -0.00000 1.02678 D45 1.00881 0.00000 0.00000 -0.00000 -0.00000 1.00880 D46 3.13852 0.00000 0.00000 -0.00000 -0.00000 3.13852 D47 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0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.488772D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979011 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347511 -0.042773 4 8 0 1.083860 8.428609 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940274 5.942254 7 7 0 2.684229 12.647492 4.567207 8 7 0 -0.489078 7.380167 6.492152 9 7 0 3.766020 4.200582 11.973165 10 6 0 3.039604 11.825013 5.587943 11 6 0 1.462986 12.228898 4.281318 12 6 0 -0.109882 10.438926 5.113590 13 6 0 -0.053387 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118755 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981159 4.682670 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363679 10.063707 22 6 0 0.820125 5.787962 10.913042 23 6 0 2.016451 5.274528 10.390344 24 6 0 2.266083 5.346436 9.012746 25 6 0 1.325731 5.921555 8.172210 26 6 0 0.070943 9.646302 2.730032 27 6 0 1.187490 9.285899 1.973622 28 6 0 1.301708 9.710966 0.658683 29 6 0 0.337322 10.494430 0.043741 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436209 2.099747 32 1 0 3.996161 11.881738 6.090281 33 1 0 0.807171 12.628760 3.520594 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211014 8.978552 4.143420 36 1 0 -2.733787 7.069900 8.960447 37 1 0 -1.020537 6.777228 10.485571 38 1 0 0.630991 5.740825 11.980029 39 1 0 3.191150 4.949462 8.608509 40 1 0 1.514318 5.970436 7.105666 41 1 0 1.960583 8.673584 2.420552 42 1 0 0.460202 10.807769 -0.986858 43 1 0 -1.568154 11.472147 0.357352 44 1 0 -0.941384 11.088191 4.835021 45 1 0 -0.252768 10.114985 6.145849 46 1 0 -0.488805 6.497082 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370871 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446426 3.885975 5.610349 2.851490 0.000000 6 N 5.936382 5.187849 6.199053 3.087219 1.350480 7 N 7.632558 5.329543 5.677010 4.513084 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177773 10 C 7.217034 5.847251 6.185884 4.073113 2.083092 11 C 6.596619 4.021805 5.278184 3.824266 1.345771 12 C 4.088692 3.015635 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808963 5.597710 2.963037 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345603 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189045 11.583240 12.244471 7.978234 9.177931 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734051 10.830310 6.072831 7.052422 22 C 6.073968 9.959523 11.626018 6.959851 7.963183 23 C 6.764815 10.225824 11.206183 6.764761 8.010563 24 C 6.297196 9.316565 9.900825 5.608237 7.150700 25 C 4.981853 7.997112 8.964121 4.470308 6.127115 26 C 5.267685 2.375001 3.626988 2.359588 3.018943 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035678 4.684277 29 C 7.843591 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687878 3.684021 32 H 8.004060 6.922259 6.827657 4.796023 3.125272 33 H 6.778793 3.415985 5.095983 4.316985 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246686 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361475 6.575294 7.302169 38 H 6.770360 10.821822 12.674760 7.980901 8.810995 39 H 7.122470 9.755544 9.738049 5.796379 7.478882 40 H 4.926281 7.377180 7.954330 3.623163 5.631064 41 H 6.561191 4.513804 2.589675 2.250744 3.782266 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151683 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721918 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443602 0.000000 9 N 9.191976 11.285777 7.632635 0.000000 10 C 1.321785 1.358185 5.746812 9.971493 0.000000 11 C 2.203600 1.322266 5.675256 11.354397 2.087132 12 C 2.434560 3.603242 3.376423 10.049543 3.473545 13 C 3.298539 4.421950 2.970838 10.012509 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944870 3.172309 10.365028 6.792024 16 C 4.715925 6.436303 1.304995 8.894184 5.989410 17 C 6.035487 8.042897 2.306719 7.760583 7.351289 18 C 5.249680 7.376243 1.378657 6.862565 6.556936 19 C 8.258409 10.409512 6.486788 1.163181 9.122545 20 C 5.640051 7.879827 2.462897 5.393198 6.865521 21 C 6.551574 8.803862 3.732643 4.832384 7.731843 22 C 7.276981 9.528781 4.877847 3.510261 8.350374 23 C 7.204005 9.418888 5.089921 2.592233 8.186498 24 C 6.382727 8.558217 4.252101 3.510965 7.368823 25 C 5.549510 7.751116 2.871180 4.833634 6.668329 26 C 4.025754 4.383106 4.427476 11.346584 4.661265 27 C 4.400404 4.501913 5.182645 11.510870 4.789650 28 C 5.486625 5.080464 6.532144 12.823988 5.638004 29 C 6.179200 5.532214 7.208577 13.916884 6.309593 30 C 5.919139 5.431492 6.690828 13.791373 6.212117 31 C 4.911357 4.876149 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367339 9.677884 1.081925 33 H 3.232455 2.149209 6.169129 12.297761 3.147015 34 H 3.259032 5.052394 1.909166 8.164060 4.405571 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905418 8.931124 3.350740 7.717315 8.204689 37 H 6.918029 9.122079 4.073497 5.635882 8.121062 38 H 8.106620 10.337687 5.835991 3.492965 9.147542 39 H 6.643653 8.709119 4.891970 3.494597 7.511324 40 H 5.140448 7.238477 2.525339 5.647573 6.237472 41 H 4.191287 4.574247 4.924601 10.701391 4.596538 42 H 7.127236 6.259274 8.281617 14.917960 7.135553 43 H 6.715956 6.098121 7.452817 14.705652 6.979616 44 H 3.262331 3.955783 4.086576 10.979613 4.118018 45 H 2.523949 4.187082 2.766766 9.224339 3.751689 46 H 5.647111 6.983147 2.990330 9.638427 6.682048 47 H 6.642247 7.932047 3.470389 10.546056 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798781 2.543996 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391917 8.972301 8.928732 8.920190 9.263473 20 C 7.398473 5.368954 5.283192 4.933639 5.478399 21 C 8.385254 6.411809 6.528684 6.146396 6.769185 22 C 9.267076 7.491997 7.595347 7.344708 7.885268 23 C 9.273068 7.683517 7.629579 7.543540 7.934340 24 C 8.390450 6.839743 6.598440 6.599147 6.872938 25 C 7.412184 5.641169 5.343153 5.237148 5.562525 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750014 3.587764 2.534549 3.622800 3.664443 28 C 4.414689 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642812 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410023 2.664942 1.923682 2.471600 3.067171 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951753 5.671775 37 H 8.624463 6.564717 6.820900 6.312938 7.046937 38 H 10.102350 8.352786 8.556921 8.275477 8.863713 39 H 8.642993 7.296951 6.939627 7.074877 7.214821 40 H 6.866435 5.154978 4.627410 4.613628 4.791182 41 H 4.043552 3.828278 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099686 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732535 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127007 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731900 9.097779 31 C 4.534172 6.862470 6.616149 11.492465 7.770222 32 H 6.775209 7.952546 7.069754 8.922560 7.168487 33 H 5.731834 7.624316 7.225373 11.305256 8.091918 34 H 2.424962 4.174891 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675948 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671809 13.628013 9.876389 44 H 3.380717 5.140495 5.009562 9.886040 6.131326 45 H 2.556095 3.926749 3.539929 8.133378 4.485728 46 H 2.767021 4.796517 4.187920 8.574011 5.084247 47 H 2.690501 4.482192 4.395345 9.435559 5.581936 48 H 3.436352 5.706916 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360529 8.138304 7.054107 28 C 10.082310 10.989712 10.719052 9.474677 8.415065 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439687 11.458108 10.362618 9.132397 31 C 8.979033 10.110202 10.190368 9.147515 7.885493 32 H 7.943629 8.395257 8.128039 7.365062 6.854882 33 H 9.105250 10.071990 10.136102 9.237121 8.178817 34 H 5.104351 5.999798 5.847220 4.730693 3.536774 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664542 7.390552 6.407673 42 H 11.924368 12.920357 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325616 11.275706 10.012775 44 H 7.095818 8.254555 8.567910 7.791596 6.555209 45 H 5.426064 6.526895 6.826062 6.107599 4.917586 46 H 6.441024 7.428545 7.307740 6.150732 4.920196 47 H 6.779442 7.936113 8.091526 7.126719 5.814431 48 H 7.832109 8.935126 8.935181 7.822341 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619066 6.440077 7.202248 7.211436 33 H 3.172078 3.703038 4.116871 4.106657 3.623227 34 H 3.195930 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340941 9.144512 10.515103 11.166611 10.527343 38 H 10.056285 10.630402 12.016022 12.851381 12.390606 39 H 8.145704 8.175639 9.457360 10.594634 10.579485 40 H 5.894193 6.118578 7.456566 8.468922 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653529 4.732291 5.436891 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666445 3.192164 3.926549 4.232580 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474622 0.000000 33 H 3.117319 4.163051 0.000000 34 H 4.435089 5.036646 4.986971 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860575 8.756930 8.545835 5.217595 5.207686 37 H 9.150212 8.398920 9.278570 5.632681 6.818060 38 H 11.044912 9.150099 10.910396 7.023272 8.942724 39 H 9.441986 7.419297 9.515349 5.019757 8.084180 40 H 7.127340 6.491074 7.595136 2.753089 5.630433 41 H 3.369629 5.282305 4.264255 3.172370 4.523660 42 H 3.390745 7.983879 4.873758 6.933489 6.066398 43 H 2.136478 7.999741 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675541 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022571 46 H 4.247107 7.425424 6.268186 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875614 2.512435 48 H 3.062673 7.887868 5.748528 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312334 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087244 7.326267 5.427381 42 H 11.096040 12.249673 13.922761 11.569309 9.486828 43 H 9.734050 11.176895 13.144236 11.544609 9.236353 44 H 6.031459 7.107698 9.061888 8.306686 6.113732 45 H 4.832179 5.528407 7.345200 6.678914 4.606640 46 H 5.807445 6.876696 8.453533 6.377390 4.041543 47 H 5.372298 6.965105 8.864928 7.545355 5.158024 48 H 6.703051 8.112081 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994778 4.537597 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845203388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000016 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3594 1032. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000070 0.000000624 0.000000268 2 9 0.000000253 0.000001075 0.000000606 3 9 -0.000000380 0.000000425 -0.000000064 4 8 -0.000000124 0.000000033 -0.000000256 5 7 0.000000679 -0.000000165 0.000000285 6 7 0.000000685 -0.000000557 0.000000325 7 7 0.000000892 -0.000000500 0.000000430 8 7 -0.000000204 0.000000020 -0.000000115 9 7 -0.000000487 -0.000001957 -0.000001154 10 6 0.000000863 -0.000000718 0.000000237 11 6 0.000000802 0.000000039 0.000000601 12 6 0.000000476 0.000000159 0.000000344 13 6 0.000000065 0.000000370 0.000000183 14 6 -0.000000189 0.000000574 0.000000141 15 6 -0.000000554 0.000000779 -0.000000027 16 6 -0.000000088 0.000000357 0.000000070 17 6 -0.000000034 0.000000225 0.000000005 18 6 -0.000000126 -0.000000093 -0.000000095 19 6 -0.000000128 -0.000001825 -0.000000705 20 6 -0.000000192 -0.000000496 -0.000000313 21 6 -0.000000085 -0.000000644 -0.000000429 22 6 -0.000000239 -0.000001001 -0.000000496 23 6 -0.000000425 -0.000001217 -0.000000780 24 6 -0.000000462 -0.000001080 -0.000000927 25 6 -0.000000437 -0.000000712 -0.000000540 26 6 0.000000059 0.000000509 0.000000288 27 6 -0.000000158 0.000000367 0.000000047 28 6 -0.000000201 0.000000580 0.000000100 29 6 -0.000000050 0.000000934 0.000000357 30 6 0.000000129 0.000001079 0.000000502 31 6 0.000000127 0.000000917 0.000000415 32 1 0.000000933 -0.000001055 0.000000189 33 1 0.000000852 0.000000203 0.000000680 34 1 -0.000000135 -0.000000179 -0.000000087 35 1 -0.000000040 0.000000875 0.000000352 36 1 0.000000012 0.000000179 0.000000069 37 1 0.000000092 -0.000000502 -0.000000153 38 1 -0.000000011 -0.000001191 -0.000000472 39 1 -0.000000560 -0.000001301 -0.000000896 40 1 -0.000000486 -0.000000595 -0.000000558 41 1 -0.000000260 0.000000090 -0.000000125 42 1 -0.000000084 0.000001065 0.000000394 43 1 0.000000223 0.000001356 0.000000711 44 1 0.000000592 0.000000424 0.000000572 45 1 0.000000480 0.000000057 0.000000366 46 1 -0.000000705 0.000000526 -0.000000263 47 1 -0.000000706 0.000000973 -0.000000073 48 1 -0.000000596 0.000000974 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001957 RMS 0.000000586 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 0.000000043 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 2.14D-11 DEPred=-6.49D-12 R=-3.29D+00 Trust test=-3.29D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.97562802D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11187 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 -0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 -0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 -0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 -0.00000 0.00000 0.00000 0.00000 2.11973 A78 2.08272 0.00000 0.00000 0.00000 0.00000 2.08272 A79 2.11917 -0.00000 0.00000 0.00000 0.00000 2.11917 A80 2.08129 -0.00000 0.00000 -0.00000 -0.00000 2.08129 A81 2.08312 0.00000 0.00000 0.00000 0.00000 2.08312 A82 2.05224 -0.00000 0.00000 -0.00000 -0.00000 2.05224 A83 2.14782 -0.00000 0.00000 -0.00000 -0.00000 2.14782 A84 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 A85 3.14207 -0.00000 0.00000 0.00000 0.00000 3.14207 D1 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11677 0.00000 0.00000 0.00000 0.00000 3.11677 D3 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00667 D4 -3.11235 -0.00000 0.00000 0.00000 0.00000 -3.11235 D5 1.27958 -0.00000 0.00000 -0.00000 -0.00000 1.27958 D6 -0.82347 0.00000 0.00000 -0.00000 -0.00000 -0.82347 D7 -2.92257 -0.00000 0.00000 -0.00000 -0.00000 -2.92257 D8 0.00156 -0.00000 0.00000 -0.00000 -0.00000 0.00156 D9 3.11619 -0.00000 0.00000 0.00000 0.00000 3.11619 D10 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00238 D11 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D12 -3.11409 0.00000 0.00000 -0.00000 -0.00000 -3.11409 D13 0.03886 0.00000 0.00000 -0.00000 -0.00000 0.03886 D14 -1.55659 0.00000 0.00000 0.00002 0.00002 -1.55657 D15 2.58038 0.00000 0.00000 0.00002 0.00002 2.58039 D16 0.54177 0.00000 0.00000 0.00002 0.00002 0.54179 D17 1.55216 0.00000 0.00000 0.00002 0.00002 1.55218 D18 -0.59406 0.00000 0.00000 0.00002 0.00002 -0.59404 D19 -2.63266 0.00000 0.00000 0.00002 0.00002 -2.63264 D20 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 D25 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 -0.00000 0.00000 -0.00001 -0.00001 -3.12397 D28 0.01389 0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92766 -0.00000 0.00000 0.00001 0.00001 0.92767 D31 3.04235 0.00000 0.00000 0.00001 0.00001 3.04236 D32 -1.12671 0.00000 0.00000 0.00001 0.00001 -1.12670 D33 3.05632 -0.00000 0.00000 0.00001 0.00001 3.05633 D34 -1.11218 0.00000 0.00000 0.00001 0.00001 -1.11217 D35 1.00195 0.00000 0.00000 0.00001 0.00001 1.00196 D36 -1.13999 -0.00000 0.00000 0.00001 0.00001 -1.13998 D37 0.97470 0.00000 0.00000 0.00001 0.00001 0.97471 D38 3.08883 0.00000 0.00000 0.00001 0.00001 3.08884 D39 -1.05738 0.00000 0.00000 0.00000 0.00000 -1.05737 D40 1.07234 0.00000 0.00000 0.00000 0.00000 1.07234 D41 3.13638 0.00000 0.00000 0.00000 0.00000 3.13638 D42 3.11621 0.00000 0.00000 0.00000 0.00000 3.11621 D43 -1.03726 0.00000 0.00000 0.00000 0.00000 -1.03726 D44 1.02678 0.00000 0.00000 0.00000 0.00000 1.02678 D45 1.00880 -0.00000 0.00000 0.00000 0.00000 1.00881 D46 3.13852 0.00000 0.00000 0.00000 0.00000 3.13853 D47 -1.08062 -0.00000 0.00000 0.00000 0.00000 -1.08062 D48 -0.01116 -0.00000 0.00000 -0.00000 -0.00000 -0.01117 D49 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D50 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 D51 -1.05718 -0.00000 0.00000 -0.00000 -0.00000 -1.05718 D52 -2.10988 -0.00000 0.00000 -0.00000 -0.00000 -2.10988 D53 1.04491 -0.00000 0.00000 -0.00000 -0.00000 1.04491 D54 1.00813 -0.00000 0.00000 -0.00000 -0.00000 1.00813 D55 3.10308 -0.00000 0.00000 -0.00000 -0.00000 3.10308 D56 -1.09004 -0.00000 0.00000 -0.00000 -0.00000 -1.09005 D57 -1.13159 0.00000 0.00000 0.00000 0.00000 -1.13159 D58 0.96336 0.00000 0.00000 0.00000 0.00000 0.96336 D59 3.05342 0.00000 0.00000 0.00000 0.00000 3.05342 D60 3.08706 0.00000 0.00000 -0.00000 -0.00000 3.08706 D61 -1.10117 0.00000 0.00000 0.00000 0.00000 -1.10117 D62 0.98889 0.00000 0.00000 0.00000 0.00000 0.98889 D63 2.36256 -0.00000 0.00000 -0.00001 -0.00001 2.36256 D64 -0.80744 -0.00000 0.00000 -0.00000 -0.00000 -0.80745 D65 -1.76949 -0.00000 0.00000 -0.00001 -0.00001 -1.76950 D66 1.34369 0.00000 0.00000 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0.00000 0.00000 3.13985 D85 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D94 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 -0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D101 -3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.063528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979010 6.698543 2 9 0 -1.994852 10.816555 2.790161 3 9 0 2.389860 9.347520 -0.042764 4 8 0 1.083862 8.428604 4.478996 5 7 0 1.111216 11.213435 5.091374 6 7 0 2.123746 10.940269 5.942232 7 7 0 2.684202 12.647517 4.567206 8 7 0 -0.489079 7.380159 6.492149 9 7 0 3.766015 4.200577 11.973166 10 6 0 3.039602 11.825022 5.587921 11 6 0 1.462957 12.228919 4.281331 12 6 0 -0.109882 10.438918 5.113596 13 6 0 -0.053385 9.196317 4.181822 14 6 0 -1.352371 8.343988 4.379153 15 6 0 -1.368973 7.118750 3.455542 16 6 0 -1.474969 7.895317 5.809768 17 6 0 -2.183589 7.277626 8.053904 18 6 0 -0.863878 7.030630 7.772013 19 6 0 2.981155 4.682665 11.262832 20 6 0 0.123824 6.434239 8.682000 21 6 0 -0.110424 6.363708 10.063710 22 6 0 0.820136 5.787991 10.913046 23 6 0 2.016448 5.274524 10.390344 24 6 0 2.266066 5.346402 9.012742 25 6 0 1.325715 5.921521 8.172205 26 6 0 0.070947 9.646302 2.730035 27 6 0 1.187496 9.285902 1.973627 28 6 0 1.301718 9.710972 0.658689 29 6 0 0.337332 10.494437 0.043747 30 6 0 -0.781225 10.861125 0.785601 31 6 0 -0.893294 10.436209 2.099750 32 1 0 3.996167 11.881746 6.090243 33 1 0 0.807125 12.628789 3.520625 34 1 0 0.900370 7.982358 5.329518 35 1 0 -2.211013 8.978545 4.143416 36 1 0 -2.733785 7.069904 8.960447 37 1 0 -1.020512 6.777284 10.485576 38 1 0 0.631014 5.740878 11.980036 39 1 0 3.191121 4.949402 8.608503 40 1 0 1.514291 5.970379 7.105659 41 1 0 1.960589 8.673587 2.420558 42 1 0 0.460214 10.807778 -0.986851 43 1 0 -1.568147 11.472150 0.357355 44 1 0 -0.941390 11.088178 4.835033 45 1 0 -0.252759 10.114974 6.145855 46 1 0 -0.488799 6.497078 3.635188 47 1 0 -2.263932 6.518197 3.637240 48 1 0 -1.370862 7.426652 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926371 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446422 3.885969 5.610342 2.851498 0.000000 6 N 5.936392 5.187842 6.199020 3.087213 1.350480 7 N 7.632553 5.329526 5.677010 4.513103 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383733 9 N 9.349359 12.699856 13.144102 9.012921 10.177779 10 C 7.217040 5.847238 6.185854 4.073118 2.083091 11 C 6.596607 4.021791 5.278200 3.824288 1.345771 12 C 4.088685 3.015638 5.833344 2.422624 1.446184 13 C 4.036795 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715612 3.808965 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162258 2.933082 4.267827 17 C 1.714705 6.345599 9.526643 4.978047 5.926458 18 C 2.543279 6.358552 8.776419 4.073326 5.346277 19 C 8.189045 11.583238 12.244469 7.978234 9.177936 20 C 3.982949 7.642463 9.473312 4.750201 6.058733 21 C 4.699424 8.734039 10.830299 6.072821 7.052403 22 C 6.073968 9.959512 11.626008 6.959842 7.963168 23 C 6.764814 10.225821 11.206181 6.764760 8.010568 24 C 6.297194 9.316572 9.900831 5.608246 7.150726 25 C 4.981851 7.997120 8.964129 4.470319 6.127143 26 C 5.267683 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666271 28 C 7.595265 4.078340 1.344689 4.035675 4.684269 29 C 7.843590 3.617407 2.352822 4.949385 5.156975 30 C 6.931105 2.343744 3.610120 4.799674 4.716474 31 C 5.610745 1.354533 4.068748 3.687877 3.684013 32 H 8.004072 6.922246 6.827613 4.796023 3.125272 33 H 6.778772 3.415969 5.096030 4.317015 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246695 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256436 10.606465 6.041846 6.850008 37 H 4.423625 8.745540 11.361456 6.575276 7.302131 38 H 6.770361 10.821806 12.674744 7.980887 8.810967 39 H 7.122468 9.755557 9.738063 5.796396 7.478924 40 H 4.926278 7.377197 7.954348 3.623189 5.631114 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126433 43 H 7.373268 2.555470 4.509985 5.769250 5.445810 44 H 4.151665 2.316261 6.157923 3.361807 2.072339 45 H 3.496623 3.845489 6.772845 2.721915 2.044254 46 H 4.208795 4.651897 5.471657 2.629841 5.188886 47 H 3.463762 4.389286 6.573073 3.945369 5.962498 48 H 4.611298 3.468073 4.882078 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450129 6.443615 0.000000 9 N 9.191989 11.285804 7.632634 0.000000 10 C 1.321785 1.358185 5.746827 9.971519 0.000000 11 C 2.203600 1.322266 5.675265 11.354412 2.087132 12 C 2.434560 3.603242 3.376420 10.049536 3.473545 13 C 3.298532 4.421955 2.970837 10.012507 4.295785 14 C 4.611647 5.903359 2.477700 10.051606 5.733074 15 C 5.743407 6.944875 3.172308 10.365026 6.792022 16 C 4.715934 6.436309 1.304995 8.894183 5.989420 17 C 6.035499 8.042896 2.306719 7.760582 7.351299 18 C 5.249693 7.376251 1.378657 6.862565 6.556951 19 C 8.258423 10.409537 6.486787 1.163181 9.122571 20 C 5.640064 7.879841 2.462896 5.393198 6.865539 21 C 6.551566 8.803849 3.732639 4.832384 7.731837 22 C 7.276975 9.528774 4.877845 3.510262 8.350374 23 C 7.204019 9.418910 5.089920 2.592233 8.186522 24 C 6.382761 8.558266 4.252102 3.510965 7.368872 25 C 5.549547 7.751163 2.871182 4.833634 6.668378 26 C 4.025735 4.383103 4.427475 11.346582 4.661249 27 C 4.400377 4.501915 5.182645 11.510868 4.789629 28 C 5.486595 5.080458 6.532144 12.823985 5.637976 29 C 6.179172 5.532200 7.208577 13.916881 6.309563 30 C 5.919118 5.431474 6.690827 13.791370 6.212092 31 C 4.911342 4.876135 5.366191 12.572852 5.437261 32 H 2.101011 2.151116 6.367358 9.677919 1.081925 33 H 3.232455 2.149209 6.169134 12.297773 3.147015 34 H 3.259035 5.052414 1.909168 8.164058 4.405583 35 H 5.086672 6.132216 3.322114 10.948006 6.144752 36 H 6.905430 8.931121 3.350740 7.717313 8.204699 37 H 6.918004 9.122042 4.073492 5.635884 8.121035 38 H 8.106603 10.337664 5.835988 3.492965 9.147527 39 H 6.643702 8.709192 4.891973 3.494596 7.511393 40 H 5.140507 7.238550 2.525344 5.647574 6.237544 41 H 4.191260 4.574258 4.924600 10.701388 4.596521 42 H 7.127207 6.259258 8.281617 14.917958 7.135521 43 H 6.715938 6.098098 7.452817 14.705649 6.979590 44 H 3.262334 3.955778 4.086566 10.979601 4.118018 45 H 2.523956 4.187081 2.766763 9.224326 3.751693 46 H 5.647105 6.983157 2.990328 9.638425 6.682048 47 H 6.642246 7.932051 3.470388 10.546055 7.752098 48 H 6.087268 6.954635 4.179377 11.327151 6.993952 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392030 1.554173 0.000000 14 C 4.798784 2.543997 1.566132 0.000000 15 C 5.900473 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969517 2.522640 1.504326 2.481265 17 C 7.214215 4.789513 4.817900 3.915590 4.672662 18 C 6.679912 4.387724 4.270430 3.670836 4.346816 19 C 10.391931 8.972294 8.928729 8.920189 9.263472 20 C 7.398478 5.368946 5.283189 4.933638 5.478400 21 C 8.385233 6.411784 6.528671 6.146392 6.769189 22 C 9.267061 7.491975 7.595335 7.344704 7.885271 23 C 9.273080 7.683510 7.629576 7.543539 7.934339 24 C 8.390487 6.839751 6.598446 6.599148 6.872932 25 C 7.412220 5.641180 5.343161 5.237150 5.562519 26 C 3.318753 2.518393 1.525001 2.538000 2.998040 27 C 3.750030 3.587763 2.534549 3.622800 3.664445 28 C 4.414701 4.729557 3.809677 4.770187 4.655597 29 C 4.715143 5.089838 4.354474 5.125941 5.093828 30 C 4.373481 4.400057 3.851707 4.424454 4.634587 31 C 3.677638 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220390 6.637049 7.642808 33 H 1.081057 2.859019 3.599933 4.874424 5.924539 34 H 4.410043 2.664943 1.923682 2.471601 3.067168 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131557 5.747469 5.877197 4.951753 5.671780 37 H 8.624419 6.564677 6.820878 6.312931 7.046943 38 H 10.102320 8.352755 8.556905 8.275472 8.863718 39 H 8.643051 7.296971 6.939641 7.074881 7.214814 40 H 6.866497 5.155007 4.627430 4.613633 4.791171 41 H 4.043575 3.828276 2.726058 3.862698 3.817682 42 H 5.547871 6.138120 5.438361 6.176546 6.057202 43 H 5.015763 5.080938 4.701113 5.099687 5.347010 44 H 2.718227 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089404 4.226982 2.788241 2.170327 1.092454 47 H 6.849591 4.710798 3.515027 2.171380 1.092991 48 H 5.882599 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486884 3.718497 1.402609 26 C 3.865302 6.247970 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551005 10.521233 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875335 8.224130 7.968028 12.731898 9.097777 31 C 4.534172 6.862467 6.616147 11.492463 7.770219 32 H 6.775221 7.952563 7.069775 8.922595 7.168513 33 H 5.731831 7.624298 7.225367 11.305267 8.091918 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940668 37 H 4.829048 2.741554 2.729861 4.583109 2.163347 38 H 6.866511 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408586 40 H 3.784230 4.035143 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270167 9.754733 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786903 8.671807 13.628011 9.876387 44 H 3.380707 5.140476 5.009546 9.886028 6.131311 45 H 2.556096 3.926741 3.539920 8.133366 4.485717 46 H 2.767021 4.796522 4.187922 8.574009 5.084247 47 H 2.690502 4.482199 4.395348 9.435559 5.581938 48 H 3.436352 5.706919 5.403329 10.241738 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036859 9.077969 9.032040 7.923389 6.713096 27 C 8.699038 9.606433 9.360526 8.138311 7.054115 28 C 10.082298 10.989702 10.719050 9.474684 8.415072 29 C 10.847261 11.854341 11.709782 10.519750 9.378715 30 C 10.332475 11.439676 11.458105 10.362625 9.132404 31 C 8.979021 10.110191 10.190365 9.147521 7.885501 32 H 7.943631 8.395264 8.128071 7.365119 6.854938 33 H 9.105224 10.071970 10.136109 9.237154 8.178849 34 H 5.104342 5.999789 5.847218 4.730700 3.536784 35 H 6.804390 8.074366 8.403291 7.546325 6.171303 36 H 2.932222 4.252799 5.275671 5.288828 4.291812 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248782 9.041552 8.664540 7.390559 6.407682 42 H 11.924357 12.920347 12.746738 11.536012 10.416953 43 H 11.065011 12.224409 12.325614 11.275712 10.012782 44 H 7.095786 8.254526 8.567897 7.791599 6.555213 45 H 5.426034 6.526868 6.826049 6.107602 4.917593 46 H 6.441029 7.428549 7.307738 6.150725 4.920189 47 H 6.779452 7.936122 8.091526 7.126710 5.814421 48 H 7.832111 8.935128 8.935179 7.822337 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629881 5.619036 6.440038 7.202209 7.211405 33 H 3.172101 3.703077 4.116911 4.106684 3.623237 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033281 9.220301 37 H 8.340921 9.144492 10.515083 11.166591 10.527323 38 H 10.056268 10.630386 12.016006 12.851365 12.390590 39 H 8.145719 8.175654 9.457374 10.594648 10.579498 40 H 5.894212 6.118598 7.456584 8.468939 8.314560 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936606 4.994405 4.058954 45 H 3.462985 4.491011 5.717395 6.142306 5.437677 46 H 3.324188 3.653531 4.732294 5.436894 5.220207 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926551 4.232582 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474600 0.000000 33 H 3.117326 4.163051 0.000000 34 H 4.435089 5.036655 4.986994 0.000000 35 H 2.835091 7.123749 4.777165 3.475619 0.000000 36 H 7.860572 8.756949 8.545813 5.217595 5.207686 37 H 9.150191 8.398902 9.278518 5.632665 6.818052 38 H 11.044895 9.150092 10.910361 7.023260 8.942719 39 H 9.442000 7.419375 9.515404 5.019771 8.084184 40 H 7.127358 6.491151 7.595194 2.753113 5.630438 41 H 3.369629 5.282278 4.264300 3.172367 4.523660 42 H 3.390745 7.983836 4.873784 6.933488 6.066398 43 H 2.136478 7.999710 4.121409 6.557029 4.578821 44 H 2.812321 5.156042 2.675529 3.644545 2.557504 45 H 4.109068 4.601951 3.786087 2.558156 3.022579 46 H 4.247109 7.425420 6.268207 2.646998 3.063004 47 H 4.426437 8.600798 6.839907 3.875613 2.512435 48 H 3.062675 7.887857 5.748544 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312347 0.000000 38 H 4.712335 2.456641 0.000000 39 H 6.302769 4.960081 4.306718 0.000000 40 H 4.763963 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804967 10.087229 7.326283 5.427401 42 H 11.096039 12.249653 13.922744 11.569323 9.486844 43 H 9.734047 11.176875 13.144219 11.544622 9.236369 44 H 6.031439 7.107651 9.061851 8.306701 6.113753 45 H 4.832171 5.528363 7.345165 6.678928 4.606664 46 H 5.807450 6.876703 8.453539 6.377380 4.041528 47 H 5.372306 6.965122 8.864941 7.545341 5.158003 48 H 6.703056 8.112084 9.924218 8.087375 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994785 4.537605 0.000000 45 H 4.566656 7.201652 6.089244 1.771889 0.000000 46 H 3.494570 6.391087 6.054793 4.766829 4.410026 47 H 4.896182 6.870494 5.981924 4.905971 4.824393 48 H 3.557189 5.128730 4.539438 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845352918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000022 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3285 3023. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2421 1731. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000040 0.000000646 0.000000213 2 9 0.000000373 0.000001028 0.000000659 3 9 -0.000000337 0.000000409 -0.000000082 4 8 -0.000000135 -0.000000079 0.000000088 5 7 0.000000699 -0.000000072 0.000000522 6 7 0.000000591 -0.000000541 0.000000082 7 7 0.000001040 -0.000000373 0.000000505 8 7 -0.000000178 0.000000046 -0.000000079 9 7 -0.000000381 -0.000002020 -0.000001052 10 6 0.000000864 -0.000000706 0.000000353 11 6 0.000000771 -0.000000253 0.000000388 12 6 0.000000426 0.000000227 0.000000415 13 6 -0.000000005 0.000000243 0.000000115 14 6 -0.000000131 0.000000666 0.000000137 15 6 -0.000000581 0.000000779 -0.000000106 16 6 -0.000000152 0.000000454 0.000000095 17 6 -0.000000047 0.000000164 0.000000110 18 6 -0.000000128 -0.000000085 -0.000000206 19 6 -0.000000556 -0.000001564 -0.000001092 20 6 -0.000000204 -0.000000507 -0.000000363 21 6 -0.000000052 -0.000000707 -0.000000236 22 6 -0.000000081 -0.000001094 -0.000000516 23 6 -0.000000253 -0.000001305 -0.000000742 24 6 -0.000000407 -0.000001125 -0.000000605 25 6 -0.000000361 -0.000000709 -0.000000546 26 6 -0.000000047 0.000000562 0.000000145 27 6 -0.000000197 0.000000400 0.000000056 28 6 -0.000000181 0.000000570 0.000000109 29 6 -0.000000070 0.000000922 0.000000314 30 6 0.000000083 0.000001098 0.000000539 31 6 0.000000162 0.000000851 0.000000513 32 1 0.000000930 -0.000001031 0.000000214 33 1 0.000000856 0.000000219 0.000000642 34 1 -0.000000162 -0.000000057 -0.000000234 35 1 -0.000000002 0.000000869 0.000000336 36 1 -0.000000040 0.000000188 0.000000069 37 1 0.000000062 -0.000000534 -0.000000158 38 1 -0.000000046 -0.000001201 -0.000000536 39 1 -0.000000604 -0.000001245 -0.000000915 40 1 -0.000000469 -0.000000578 -0.000000556 41 1 -0.000000294 0.000000122 -0.000000164 42 1 -0.000000088 0.000001084 0.000000359 43 1 0.000000225 0.000001367 0.000000691 44 1 0.000000594 0.000000432 0.000000581 45 1 0.000000475 0.000000001 0.000000292 46 1 -0.000000710 0.000000519 -0.000000261 47 1 -0.000000695 0.000000981 -0.000000075 48 1 -0.000000598 0.000000942 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000585 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 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= -9.09D-12 DEPred=-1.06D-11 R= 8.55D-01 Trust test= 8.55D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.92919874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726748D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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 0.000021 0.000004 NO Predicted change in Energy=-1.052205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979012 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347511 -0.042773 4 8 0 1.083861 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940274 5.942254 7 7 0 2.684229 12.647492 4.567207 8 7 0 -0.489078 7.380167 6.492152 9 7 0 3.766020 4.200581 11.973165 10 6 0 3.039604 11.825013 5.587943 11 6 0 1.462986 12.228898 4.281317 12 6 0 -0.109882 10.438926 5.113590 13 6 0 -0.053387 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118755 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863877 7.030633 7.772015 19 6 0 2.981159 4.682669 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363679 10.063707 22 6 0 0.820125 5.787962 10.913042 23 6 0 2.016451 5.274527 10.390344 24 6 0 2.266083 5.346435 9.012746 25 6 0 1.325731 5.921554 8.172210 26 6 0 0.070943 9.646302 2.730032 27 6 0 1.187490 9.285899 1.973622 28 6 0 1.301708 9.710966 0.658683 29 6 0 0.337322 10.494430 0.043741 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436209 2.099747 32 1 0 3.996161 11.881739 6.090281 33 1 0 0.807170 12.628760 3.520593 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211014 8.978552 4.143420 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020537 6.777229 10.485571 38 1 0 0.630991 5.740825 11.980029 39 1 0 3.191149 4.949460 8.608509 40 1 0 1.514318 5.970435 7.105666 41 1 0 1.960583 8.673584 2.420552 42 1 0 0.460202 10.807769 -0.986858 43 1 0 -1.568154 11.472147 0.357352 44 1 0 -0.941384 11.088191 4.835022 45 1 0 -0.252767 10.114985 6.145849 46 1 0 -0.488805 6.497082 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370870 7.426655 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446425 3.885975 5.610349 2.851490 0.000000 6 N 5.936382 5.187849 6.199053 3.087219 1.350480 7 N 7.632557 5.329543 5.677010 4.513084 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144105 9.012922 10.177774 10 C 7.217033 5.847251 6.185884 4.073114 2.083091 11 C 6.596618 4.021804 5.278184 3.824266 1.345771 12 C 4.088692 3.015635 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808964 5.597710 2.963037 5.059023 16 C 1.737351 4.233431 7.162257 2.933081 4.267824 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978235 9.177932 20 C 3.982950 7.642466 9.473314 4.750202 6.058731 21 C 4.699424 8.734051 10.830310 6.072831 7.052422 22 C 6.073968 9.959523 11.626018 6.959851 7.963184 23 C 6.764815 10.225824 11.206183 6.764761 8.010564 24 C 6.297196 9.316566 9.900825 5.608238 7.150701 25 C 4.981853 7.997113 8.964121 4.470309 6.127116 26 C 5.267684 2.375001 3.626988 2.359588 3.018943 27 C 6.424918 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035677 4.684277 29 C 7.843590 3.617407 2.352822 4.949387 5.156984 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687877 3.684021 32 H 8.004060 6.922259 6.827657 4.796023 3.125272 33 H 6.778793 3.415985 5.095983 4.316985 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246686 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256438 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361474 6.575294 7.302169 38 H 6.770360 10.821822 12.674760 7.980901 8.810995 39 H 7.122470 9.755545 9.738049 5.796380 7.478883 40 H 4.926281 7.377181 7.954331 3.623164 5.631065 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993740 6.126442 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151682 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188885 47 H 3.463755 4.389285 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443602 0.000000 9 N 9.191977 11.285779 7.632635 0.000000 10 C 1.321785 1.358185 5.746812 9.971495 0.000000 11 C 2.203600 1.322266 5.675256 11.354398 2.087132 12 C 2.434560 3.603242 3.376423 10.049544 3.473545 13 C 3.298539 4.421950 2.970838 10.012510 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944870 3.172309 10.365027 6.792024 16 C 4.715925 6.436303 1.304995 8.894184 5.989410 17 C 6.035487 8.042896 2.306719 7.760583 7.351289 18 C 5.249681 7.376243 1.378657 6.862565 6.556937 19 C 8.258410 10.409513 6.486788 1.163181 9.122547 20 C 5.640052 7.879828 2.462897 5.393198 6.865521 21 C 6.551574 8.803862 3.732642 4.832384 7.731843 22 C 7.276982 9.528781 4.877847 3.510261 8.350375 23 C 7.204006 9.418889 5.089921 2.592233 8.186499 24 C 6.382728 8.558218 4.252101 3.510965 7.368825 25 C 5.549511 7.751117 2.871180 4.833634 6.668331 26 C 4.025753 4.383106 4.427476 11.346585 4.661265 27 C 4.400404 4.501913 5.182645 11.510871 4.789650 28 C 5.486625 5.080464 6.532144 12.823989 5.638004 29 C 6.179199 5.532214 7.208577 13.916884 6.309593 30 C 5.919139 5.431492 6.690828 13.791373 6.212117 31 C 4.911357 4.876149 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367339 9.677885 1.081925 33 H 3.232455 2.149209 6.169129 12.297762 3.147015 34 H 3.259032 5.052394 1.909166 8.164061 4.405571 35 H 5.086670 6.132220 3.322114 10.948007 6.144753 36 H 6.905418 8.931124 3.350740 7.717315 8.204689 37 H 6.918029 9.122079 4.073497 5.635882 8.121061 38 H 8.106620 10.337688 5.835991 3.492965 9.147543 39 H 6.643654 8.709121 4.891970 3.494597 7.511326 40 H 5.140450 7.238478 2.525340 5.647573 6.237473 41 H 4.191287 4.574247 4.924601 10.701391 4.596538 42 H 7.127236 6.259274 8.281617 14.917961 7.135553 43 H 6.715956 6.098121 7.452817 14.705652 6.979616 44 H 3.262331 3.955783 4.086576 10.979613 4.118018 45 H 2.523949 4.187081 2.766766 9.224339 3.751688 46 H 5.647111 6.983147 2.990330 9.638427 6.682048 47 H 6.642247 7.932047 3.470389 10.546056 7.752097 48 H 6.087277 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798781 2.543996 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391918 8.972302 8.928732 8.920191 9.263473 20 C 7.398474 5.368954 5.283192 4.933639 5.478399 21 C 8.385254 6.411809 6.528684 6.146396 6.769185 22 C 9.267077 7.491997 7.595347 7.344708 7.885268 23 C 9.273069 7.683518 7.629579 7.543540 7.934340 24 C 8.390451 6.839743 6.598440 6.599147 6.872937 25 C 7.412185 5.641170 5.343153 5.237149 5.562524 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750014 3.587764 2.534549 3.622800 3.664443 28 C 4.414689 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373486 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410023 2.664942 1.923682 2.471600 3.067170 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624463 6.564716 6.820900 6.312938 7.046937 38 H 10.102350 8.352786 8.556921 8.275477 8.863712 39 H 8.642995 7.296952 6.939627 7.074878 7.214821 40 H 6.866436 5.154979 4.627410 4.613629 4.791182 41 H 4.043552 3.828279 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099686 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732535 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944537 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366525 28 C 6.127007 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616149 11.492465 7.770222 32 H 6.775209 7.952546 7.069754 8.922562 7.168488 33 H 5.731833 7.624316 7.225373 11.305257 8.091919 34 H 2.424962 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675948 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671809 13.628013 9.876389 44 H 3.380717 5.140495 5.009561 9.886040 6.131326 45 H 2.556095 3.926749 3.539929 8.133378 4.485728 46 H 2.767021 4.796517 4.187920 8.574010 5.084246 47 H 2.690501 4.482192 4.395345 9.435558 5.581935 48 H 3.436352 5.706916 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713088 27 C 8.699050 9.606444 9.360529 8.138305 7.054107 28 C 10.082310 10.989712 10.719052 9.474678 8.415065 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439687 11.458108 10.362619 9.132397 31 C 8.979033 10.110202 10.190368 9.147515 7.885494 32 H 7.943629 8.395257 8.128040 7.365063 6.854884 33 H 9.105250 10.071990 10.136103 9.237122 8.178818 34 H 5.104351 5.999798 5.847220 4.730694 3.536774 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291817 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664542 7.390552 6.407673 42 H 11.924368 12.920357 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325617 11.275707 10.012775 44 H 7.095818 8.254555 8.567910 7.791596 6.555209 45 H 5.426064 6.526895 6.826062 6.107599 4.917587 46 H 6.441024 7.428545 7.307739 6.150732 4.920195 47 H 6.779442 7.936113 8.091525 7.126718 5.814430 48 H 7.832108 8.935126 8.935181 7.822341 6.540125 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619066 6.440077 7.202248 7.211436 33 H 3.172078 3.703038 4.116871 4.106657 3.623227 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340941 9.144512 10.515102 11.166611 10.527343 38 H 10.056285 10.630402 12.016022 12.851381 12.390606 39 H 8.145705 8.175640 9.457360 10.594634 10.579485 40 H 5.894193 6.118579 7.456566 8.468923 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653529 4.732292 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402895 48 H 2.666445 3.192164 3.926549 4.232580 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474622 0.000000 33 H 3.117319 4.163052 0.000000 34 H 4.435089 5.036646 4.986971 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860574 8.756930 8.545835 5.217595 5.207685 37 H 9.150212 8.398920 9.278570 5.632681 6.818060 38 H 11.044912 9.150100 10.910397 7.023272 8.942724 39 H 9.441986 7.419299 9.515350 5.019758 8.084180 40 H 7.127341 6.491076 7.595137 2.753089 5.630433 41 H 3.369629 5.282306 4.264255 3.172370 4.523660 42 H 3.390745 7.983879 4.873758 6.933489 6.066398 43 H 2.136478 7.999741 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675541 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022571 46 H 4.247107 7.425424 6.268186 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875614 2.512435 48 H 3.062673 7.887868 5.748528 3.742692 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312334 0.000000 38 H 4.712330 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087244 7.326268 5.427381 42 H 11.096039 12.249672 13.922761 11.569310 9.486829 43 H 9.734049 11.176895 13.144236 11.544610 9.236354 44 H 6.031458 7.107698 9.061888 8.306687 6.113733 45 H 4.832179 5.528406 7.345200 6.678915 4.606641 46 H 5.807445 6.876696 8.453532 6.377390 4.041542 47 H 5.372298 6.965105 8.864928 7.545355 5.158023 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994778 4.537598 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391085 6.054791 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845093600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000022 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1219 608. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2781 384. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000020 0.000000600 0.000000304 2 9 0.000000224 0.000001084 0.000000627 3 9 -0.000000406 0.000000433 -0.000000042 4 8 -0.000000092 0.000000030 -0.000000294 5 7 0.000000510 -0.000000153 0.000000153 6 7 0.000000851 -0.000000616 0.000000510 7 7 0.000000757 -0.000000618 0.000000450 8 7 -0.000000111 -0.000000009 -0.000000130 9 7 -0.000000423 -0.000001998 -0.000001096 10 6 0.000000861 -0.000000623 0.000000130 11 6 0.000001038 0.000000202 0.000000618 12 6 0.000000425 0.000000062 0.000000322 13 6 0.000000085 0.000000366 0.000000223 14 6 -0.000000167 0.000000563 0.000000143 15 6 -0.000000555 0.000000779 -0.000000018 16 6 -0.000000204 0.000000393 0.000000017 17 6 -0.000000047 0.000000239 -0.000000040 18 6 -0.000000220 -0.000000101 0.000000023 19 6 -0.000000418 -0.000001643 -0.000000971 20 6 -0.000000188 -0.000000486 -0.000000321 21 6 -0.000000076 -0.000000656 -0.000000381 22 6 -0.000000072 -0.000001072 -0.000000560 23 6 -0.000000319 -0.000001284 -0.000000665 24 6 -0.000000483 -0.000001099 -0.000000749 25 6 -0.000000377 -0.000000744 -0.000000532 26 6 0.000000043 0.000000511 0.000000328 27 6 -0.000000081 0.000000345 -0.000000019 28 6 -0.000000225 0.000000605 0.000000060 29 6 -0.000000044 0.000000921 0.000000394 30 6 0.000000175 0.000001066 0.000000466 31 6 0.000000084 0.000000966 0.000000349 32 1 0.000000895 -0.000001071 0.000000179 33 1 0.000000840 0.000000183 0.000000694 34 1 -0.000000153 -0.000000189 -0.000000055 35 1 -0.000000044 0.000000891 0.000000348 36 1 0.000000034 0.000000183 0.000000052 37 1 0.000000084 -0.000000490 -0.000000161 38 1 -0.000000028 -0.000001176 -0.000000507 39 1 -0.000000594 -0.000001284 -0.000000909 40 1 -0.000000495 -0.000000589 -0.000000584 41 1 -0.000000258 0.000000085 -0.000000111 42 1 -0.000000086 0.000001059 0.000000413 43 1 0.000000225 0.000001350 0.000000722 44 1 0.000000576 0.000000449 0.000000556 45 1 0.000000480 0.000000054 0.000000406 46 1 -0.000000697 0.000000526 -0.000000260 47 1 -0.000000707 0.000000975 -0.000000071 48 1 -0.000000596 0.000000982 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001998 RMS 0.000000588 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 0.000000050 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 1.27D-11 DEPred=-1.05D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-3.84673143D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-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 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 -0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 -0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.412381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979012 6.698544 2 9 0 -1.994851 10.816554 2.790161 3 9 0 2.389862 9.347522 -0.042763 4 8 0 1.083863 8.428603 4.478996 5 7 0 1.111215 11.213436 5.091373 6 7 0 2.123748 10.940271 5.942228 7 7 0 2.684196 12.647523 4.567204 8 7 0 -0.489079 7.380158 6.492150 9 7 0 3.766013 4.200573 11.973165 10 6 0 3.039600 11.825027 5.587916 11 6 0 1.462952 12.228923 4.281331 12 6 0 -0.109882 10.438918 5.113597 13 6 0 -0.053384 9.196317 4.181822 14 6 0 -1.352370 8.343988 4.379153 15 6 0 -1.368971 7.118749 3.455542 16 6 0 -1.474969 7.895316 5.809768 17 6 0 -2.183588 7.277628 8.053904 18 6 0 -0.863878 7.030630 7.772014 19 6 0 2.981153 4.682662 11.262832 20 6 0 0.123823 6.434239 8.682000 21 6 0 -0.110422 6.363712 10.063711 22 6 0 0.820138 5.787994 10.913047 23 6 0 2.016447 5.274522 10.390344 24 6 0 2.266062 5.346394 9.012741 25 6 0 1.325712 5.921515 8.172205 26 6 0 0.070948 9.646302 2.730036 27 6 0 1.187498 9.285902 1.973628 28 6 0 1.301719 9.710973 0.658690 29 6 0 0.337334 10.494437 0.043747 30 6 0 -0.781223 10.861125 0.785602 31 6 0 -0.893293 10.436209 2.099750 32 1 0 3.996167 11.881752 6.090236 33 1 0 0.807116 12.628794 3.520629 34 1 0 0.900370 7.982357 5.329518 35 1 0 -2.211012 8.978544 4.143416 36 1 0 -2.733785 7.069906 8.960448 37 1 0 -1.020507 6.777293 10.485577 38 1 0 0.631018 5.740885 11.980037 39 1 0 3.191115 4.949390 8.608501 40 1 0 1.514286 5.970369 7.105658 41 1 0 1.960591 8.673587 2.420559 42 1 0 0.460216 10.807778 -0.986850 43 1 0 -1.568145 11.472149 0.357355 44 1 0 -0.941391 11.088176 4.835035 45 1 0 -0.252758 10.114973 6.145856 46 1 0 -0.488797 6.497078 3.635188 47 1 0 -2.263930 6.518196 3.637240 48 1 0 -1.370860 7.426651 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926370 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446421 3.885967 5.610341 2.851499 0.000000 6 N 5.936393 5.187841 6.199015 3.087213 1.350480 7 N 7.632551 5.329522 5.677009 4.513107 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383735 9 N 9.349359 12.699856 13.144102 9.012921 10.177783 10 C 7.217040 5.847235 6.185850 4.073120 2.083091 11 C 6.596605 4.021787 5.278203 3.824292 1.345771 12 C 4.088683 3.015638 5.833344 2.422624 1.446184 13 C 4.036794 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715613 3.808966 5.597713 2.963034 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267828 17 C 1.714705 6.345598 9.526643 4.978047 5.926458 18 C 2.543279 6.358552 8.776420 4.073326 5.346278 19 C 8.189045 11.583238 12.244469 7.978233 9.177940 20 C 3.982949 7.642463 9.473312 4.750201 6.058736 21 C 4.699425 8.734038 10.830298 6.072819 7.052402 22 C 6.073969 9.959511 11.626007 6.959840 7.963168 23 C 6.764814 10.225822 11.206181 6.764760 8.010571 24 C 6.297194 9.316573 9.900833 5.608248 7.150733 25 C 4.981851 7.997122 8.964131 4.470322 6.127150 26 C 5.267682 2.375002 3.626988 2.359587 3.018937 27 C 6.424918 3.624496 2.348469 2.650014 3.666271 28 C 7.595265 4.078340 1.344689 4.035675 4.684268 29 C 7.843590 3.617407 2.352822 4.949385 5.156973 30 C 6.931104 2.343744 3.610120 4.799674 4.716472 31 C 5.610745 1.354533 4.068748 3.687877 3.684011 32 H 8.004074 6.922242 6.827607 4.796024 3.125272 33 H 6.778768 3.415965 5.096037 4.317020 2.136106 34 H 4.101051 4.781561 5.739657 0.977851 3.246697 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256435 10.606465 6.041846 6.850008 37 H 4.423625 8.745537 11.361454 6.575273 7.302126 38 H 6.770362 10.821804 12.674742 7.980885 8.810965 39 H 7.122467 9.755560 9.738067 5.796399 7.478934 40 H 4.926277 7.377200 7.954352 3.623193 5.631125 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877061 4.504802 2.597534 5.993737 6.126431 43 H 7.373268 2.555470 4.509984 5.769250 5.445808 44 H 4.151661 2.316261 6.157924 3.361807 2.072339 45 H 3.496622 3.845490 6.772844 2.721914 2.044255 46 H 4.208796 4.651898 5.471658 2.629841 5.188887 47 H 3.463764 4.389287 6.573073 3.945368 5.962499 48 H 4.611299 3.468073 4.882078 3.364855 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450133 6.443619 0.000000 9 N 9.191995 11.285813 7.632634 0.000000 10 C 1.321785 1.358185 5.746832 9.971529 0.000000 11 C 2.203600 1.322266 5.675268 11.354418 2.087131 12 C 2.434561 3.603242 3.376420 10.049537 3.473545 13 C 3.298532 4.421956 2.970837 10.012506 4.295785 14 C 4.611647 5.903359 2.477700 10.051605 5.733075 15 C 5.743407 6.944876 3.172307 10.365024 6.792023 16 C 4.715937 6.436310 1.304995 8.894183 5.989422 17 C 6.035502 8.042896 2.306719 7.760582 7.351302 18 C 5.249697 7.376254 1.378657 6.862565 6.556956 19 C 8.258429 10.409545 6.486787 1.163181 9.122580 20 C 5.640069 7.879845 2.462896 5.393197 6.865545 21 C 6.551567 8.803849 3.732639 4.832384 7.731840 22 C 7.276978 9.528776 4.877845 3.510261 8.350377 23 C 7.204025 9.418918 5.089920 2.592233 8.186531 24 C 6.382771 8.558278 4.252103 3.510965 7.368885 25 C 5.549557 7.751175 2.871183 4.833633 6.668390 26 C 4.025733 4.383102 4.427475 11.346582 4.661247 27 C 4.400374 4.501915 5.182645 11.510868 4.789626 28 C 5.486590 5.080457 6.532144 12.823985 5.637971 29 C 6.179168 5.532196 7.208577 13.916881 6.309558 30 C 5.919114 5.431470 6.690827 13.791370 6.212087 31 C 4.911339 4.876132 5.366191 12.572852 5.437257 32 H 2.101011 2.151116 6.367363 9.677931 1.081925 33 H 3.232455 2.149209 6.169136 12.297778 3.147015 34 H 3.259037 5.052419 1.909168 8.164058 4.405586 35 H 5.086673 6.132215 3.322114 10.948005 6.144752 36 H 6.905433 8.931121 3.350740 7.717312 8.204701 37 H 6.918002 9.122038 4.073491 5.635883 8.121033 38 H 8.106603 10.337664 5.835987 3.492965 9.147528 39 H 6.643715 8.709208 4.891973 3.494596 7.511410 40 H 5.140520 7.238566 2.525345 5.647573 6.237560 41 H 4.191256 4.574260 4.924601 10.701388 4.596519 42 H 7.127202 6.259254 8.281617 14.917958 7.135515 43 H 6.715934 6.098093 7.452817 14.705649 6.979585 44 H 3.262335 3.955778 4.086565 10.979601 4.118018 45 H 2.523957 4.187081 2.766763 9.224325 3.751693 46 H 5.647105 6.983160 2.990327 9.638423 6.682049 47 H 6.642247 7.932052 3.470387 10.546053 7.752099 48 H 6.087266 6.954635 4.179376 11.327149 6.993951 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392031 1.554173 0.000000 14 C 4.798784 2.543996 1.566132 0.000000 15 C 5.900474 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969516 2.522640 1.504326 2.481265 17 C 7.214214 4.789512 4.817899 3.915590 4.672663 18 C 6.679914 4.387723 4.270430 3.670836 4.346816 19 C 10.391936 8.972294 8.928729 8.920189 9.263470 20 C 7.398481 5.368946 5.283188 4.933638 5.478399 21 C 8.385232 6.411781 6.528669 6.146392 6.769189 22 C 9.267062 7.491972 7.595334 7.344704 7.885271 23 C 9.273085 7.683510 7.629576 7.543538 7.934338 24 C 8.390496 6.839754 6.598448 6.599148 6.872930 25 C 7.412229 5.641183 5.343163 5.237150 5.562517 26 C 3.318753 2.518393 1.525001 2.538000 2.998041 27 C 3.750032 3.587763 2.534549 3.622800 3.664445 28 C 4.414702 4.729557 3.809677 4.770187 4.655598 29 C 4.715143 5.089838 4.354474 5.125941 5.093828 30 C 4.373479 4.400057 3.851707 4.424455 4.634588 31 C 3.677636 3.114002 2.564723 3.127909 3.615242 32 H 3.132067 4.460407 5.220390 6.637050 7.642808 33 H 1.081057 2.859019 3.599936 4.874424 5.924541 34 H 4.410047 2.664943 1.923682 2.471601 3.067168 35 H 4.907340 2.736547 2.168930 1.093389 2.154307 36 H 8.131555 5.747467 5.877196 4.951753 5.671780 37 H 8.624414 6.564671 6.820875 6.312930 7.046944 38 H 10.102318 8.352751 8.556902 8.275471 8.863718 39 H 8.643064 7.296975 6.939643 7.074881 7.214811 40 H 6.866510 5.155013 4.627434 4.613633 4.791168 41 H 4.043579 3.828276 2.726058 3.862698 3.817682 42 H 5.547870 6.138120 5.438361 6.176546 6.057203 43 H 5.015759 5.080938 4.701113 5.099687 5.347011 44 H 2.718226 1.091119 2.189606 2.811993 4.224000 45 H 3.299833 1.091289 2.177408 2.732540 4.178645 46 H 6.089407 4.226981 2.788241 2.170327 1.092454 47 H 6.849592 4.710798 3.515027 2.171380 1.092991 48 H 5.882600 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944534 3.764649 2.452510 2.425280 25 C 4.161828 3.764070 2.486884 3.718496 1.402609 26 C 3.865302 6.247970 5.756490 10.291531 6.763581 27 C 4.872210 7.236515 6.551006 10.521233 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746310 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875334 8.224129 7.968028 12.731898 9.097777 31 C 4.534172 6.862467 6.616147 11.492462 7.770219 32 H 6.775224 7.952567 7.069780 8.922606 7.168521 33 H 5.731831 7.624295 7.225367 11.305271 8.091919 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829048 2.741555 2.729861 4.583109 2.163347 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187384 5.883511 4.634031 2.675948 3.408585 40 H 3.784230 4.035142 2.687722 4.592601 2.152538 41 H 4.888304 7.131445 6.270167 9.754733 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786902 8.671807 13.628010 9.876387 44 H 3.380705 5.140472 5.009544 9.886027 6.131309 45 H 2.556096 3.926739 3.539919 8.133365 4.485716 46 H 2.767021 4.796522 4.187921 8.574007 5.084246 47 H 2.690502 4.482200 4.395348 9.435557 5.581937 48 H 3.436352 5.706920 5.403329 10.241736 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036858 9.077968 9.032040 7.923390 6.713097 27 C 8.699037 9.606432 9.360526 8.138313 7.054117 28 C 10.082297 10.989700 10.719050 9.474686 8.415074 29 C 10.847260 11.854340 11.709782 10.519752 9.378717 30 C 10.332473 11.439675 11.458105 10.362626 9.132406 31 C 8.979019 10.110190 10.190365 9.147523 7.885503 32 H 7.943635 8.395270 8.128082 7.365134 6.854951 33 H 9.105221 10.071969 10.136113 9.237162 8.178857 34 H 5.104340 5.999788 5.847218 4.730702 3.536786 35 H 6.804390 8.074366 8.403291 7.546326 6.171303 36 H 2.932223 4.252800 5.275671 5.288827 4.291811 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248781 9.041551 8.664540 7.390561 6.407684 42 H 11.924355 12.920345 12.746738 11.536014 10.416955 43 H 11.065009 12.224408 12.325614 11.275714 10.012783 44 H 7.095782 8.254523 8.567896 7.791600 6.555215 45 H 5.426030 6.526865 6.826048 6.107604 4.917596 46 H 6.441029 7.428549 7.307737 6.150723 4.920186 47 H 6.779454 7.936122 8.091524 7.126707 5.814419 48 H 7.832111 8.935127 8.935178 7.822335 6.540119 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629878 5.619032 6.440032 7.202203 7.211399 33 H 3.172103 3.703083 4.116917 4.106687 3.623237 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302217 8.312807 9.601027 10.033281 9.220301 37 H 8.340918 9.144490 10.515081 11.166589 10.527320 38 H 10.056266 10.630384 12.016004 12.851363 12.390588 39 H 8.145721 8.175657 9.457377 10.594651 10.579501 40 H 5.894215 6.118602 7.456587 8.468943 8.314563 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995999 4.936607 4.994406 4.058955 45 H 3.462985 4.491011 5.717394 6.142306 5.437678 46 H 3.324188 3.653532 4.732295 5.436895 5.220208 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926551 4.232583 3.843514 31 32 33 34 35 31 C 0.000000 32 H 6.474596 0.000000 33 H 3.117325 4.163051 0.000000 34 H 4.435090 5.036659 4.986998 0.000000 35 H 2.835091 7.123749 4.777163 3.475619 0.000000 36 H 7.860571 8.756953 8.545809 5.217595 5.207686 37 H 9.150188 8.398902 9.278512 5.632663 6.818051 38 H 11.044893 9.150095 10.910357 7.023258 8.942718 39 H 9.442002 7.419394 9.515416 5.019774 8.084185 40 H 7.127361 6.491169 7.595205 2.753118 5.630439 41 H 3.369630 5.282274 4.264307 3.172367 4.523660 42 H 3.390745 7.983828 4.873787 6.933488 6.066398 43 H 2.136478 7.999704 4.121407 6.557029 4.578821 44 H 2.812322 5.156042 2.675527 3.644545 2.557503 45 H 4.109069 4.601952 3.786086 2.558156 3.022581 46 H 4.247110 7.425421 6.268210 2.646997 3.063004 47 H 4.426437 8.600799 6.839907 3.875612 2.512435 48 H 3.062676 7.887855 5.748545 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312350 0.000000 38 H 4.712336 2.456641 0.000000 39 H 6.302768 4.960081 4.306718 0.000000 40 H 4.763962 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804965 10.087227 7.326286 5.427406 42 H 11.096038 12.249651 13.922742 11.569326 9.486848 43 H 9.734047 11.176872 13.144217 11.544625 9.236371 44 H 6.031435 7.107644 9.061846 8.306705 6.113757 45 H 4.832169 5.528357 7.345160 6.678931 4.606670 46 H 5.807451 6.876704 8.453539 6.377376 4.041524 47 H 5.372308 6.965124 8.864943 7.545337 5.157999 48 H 6.703057 8.112085 9.924218 8.087372 5.702727 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481231 5.994787 4.537606 0.000000 45 H 4.566655 7.201653 6.089245 1.771889 0.000000 46 H 3.494570 6.391088 6.054793 4.766829 4.410026 47 H 4.896182 6.870495 5.981924 4.905970 4.824394 48 H 3.557189 5.128731 4.539439 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844767115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000024 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1396 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 709. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2371 80. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000038 0.000000652 0.000000204 2 9 0.000000395 0.000001020 0.000000647 3 9 -0.000000319 0.000000404 -0.000000096 4 8 -0.000000140 -0.000000074 0.000000106 5 7 0.000000692 -0.000000098 0.000000574 6 7 0.000000561 -0.000000504 0.000000014 7 7 0.000001121 -0.000000342 0.000000531 8 7 -0.000000194 0.000000067 -0.000000107 9 7 -0.000000399 -0.000002008 -0.000001068 10 6 0.000000858 -0.000000727 0.000000376 11 6 0.000000712 -0.000000321 0.000000380 12 6 0.000000450 0.000000262 0.000000421 13 6 -0.000000019 0.000000260 0.000000099 14 6 -0.000000139 0.000000671 0.000000142 15 6 -0.000000586 0.000000775 -0.000000113 16 6 -0.000000133 0.000000433 0.000000139 17 6 -0.000000059 0.000000166 0.000000112 18 6 -0.000000102 -0.000000083 -0.000000251 19 6 -0.000000465 -0.000001621 -0.000001009 20 6 -0.000000206 -0.000000505 -0.000000372 21 6 -0.000000076 -0.000000701 -0.000000219 22 6 -0.000000143 -0.000001066 -0.000000495 23 6 -0.000000248 -0.000001306 -0.000000746 24 6 -0.000000403 -0.000001116 -0.000000670 25 6 -0.000000354 -0.000000703 -0.000000580 26 6 -0.000000043 0.000000562 0.000000113 27 6 -0.000000237 0.000000410 0.000000094 28 6 -0.000000167 0.000000555 0.000000130 29 6 -0.000000074 0.000000927 0.000000294 30 6 0.000000058 0.000001104 0.000000563 31 6 0.000000183 0.000000826 0.000000549 32 1 0.000000938 -0.000001028 0.000000219 33 1 0.000000839 0.000000234 0.000000618 34 1 -0.000000155 -0.000000058 -0.000000243 35 1 0.000000006 0.000000860 0.000000339 36 1 -0.000000052 0.000000187 0.000000085 37 1 0.000000063 -0.000000540 -0.000000161 38 1 -0.000000052 -0.000001203 -0.000000523 39 1 -0.000000594 -0.000001245 -0.000000922 40 1 -0.000000471 -0.000000576 -0.000000541 41 1 -0.000000300 0.000000126 -0.000000169 42 1 -0.000000087 0.000001089 0.000000344 43 1 0.000000221 0.000001372 0.000000685 44 1 0.000000604 0.000000424 0.000000592 45 1 0.000000484 0.000000006 0.000000265 46 1 -0.000000714 0.000000520 -0.000000263 47 1 -0.000000692 0.000000979 -0.000000079 48 1 -0.000000598 0.000000936 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000047 Search for a local minimum. Step number 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= 2.05D-11 DEPred=-1.41D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.85550446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726749D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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 0.000026 0.000004 NO Predicted change in Energy=-1.499759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979012 6.698546 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347510 -0.042773 4 8 0 1.083861 8.428610 4.478997 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940275 5.942255 7 7 0 2.684229 12.647492 4.567207 8 7 0 -0.489078 7.380168 6.492153 9 7 0 3.766020 4.200581 11.973165 10 6 0 3.039604 11.825014 5.587944 11 6 0 1.462987 12.228898 4.281316 12 6 0 -0.109883 10.438927 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118755 3.455546 16 6 0 -1.474969 7.895324 5.809772 17 6 0 -2.183589 7.277626 8.053905 18 6 0 -0.863877 7.030634 7.772015 19 6 0 2.981159 4.682669 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363678 10.063707 22 6 0 0.820124 5.787961 10.913042 23 6 0 2.016451 5.274527 10.390344 24 6 0 2.266083 5.346436 9.012746 25 6 0 1.325731 5.921555 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187490 9.285899 1.973622 28 6 0 1.301708 9.710966 0.658682 29 6 0 0.337322 10.494430 0.043740 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436209 2.099747 32 1 0 3.996160 11.881739 6.090283 33 1 0 0.807172 12.628759 3.520592 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069902 8.960447 37 1 0 -1.020538 6.777227 10.485571 38 1 0 0.630990 5.740823 11.980029 39 1 0 3.191150 4.949462 8.608509 40 1 0 1.514319 5.970437 7.105667 41 1 0 1.960583 8.673584 2.420552 42 1 0 0.460201 10.807768 -0.986858 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941385 11.088191 4.835021 45 1 0 -0.252768 10.114985 6.145849 46 1 0 -0.488805 6.497082 3.635191 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370870 7.426655 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446425 3.885975 5.610349 2.851490 0.000000 6 N 5.936381 5.187849 6.199054 3.087219 1.350480 7 N 7.632557 5.329544 5.677010 4.513084 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177775 10 C 7.217033 5.847251 6.185885 4.073114 2.083092 11 C 6.596618 4.021805 5.278183 3.824265 1.345771 12 C 4.088691 3.015634 5.833346 2.422624 1.446184 13 C 4.036796 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808964 5.597710 2.963038 5.059023 16 C 1.737351 4.233431 7.162257 2.933081 4.267824 17 C 1.714705 6.345602 9.526643 4.978048 5.926461 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189045 11.583240 12.244471 7.978234 9.177932 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734052 10.830310 6.072832 7.052424 22 C 6.073968 9.959524 11.626018 6.959851 7.963185 23 C 6.764815 10.225824 11.206183 6.764761 8.010564 24 C 6.297196 9.316566 9.900824 5.608237 7.150700 25 C 4.981853 7.997112 8.964121 4.470308 6.127115 26 C 5.267684 2.375001 3.626988 2.359588 3.018943 27 C 6.424918 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035678 4.684277 29 C 7.843590 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687878 3.684021 32 H 8.004059 6.922259 6.827659 4.796023 3.125272 33 H 6.778793 3.415985 5.095981 4.316984 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246686 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256438 10.606465 6.041847 6.850012 37 H 4.423624 8.745562 11.361475 6.575295 7.302170 38 H 6.770360 10.821823 12.674760 7.980901 8.810997 39 H 7.122470 9.755544 9.738048 5.796379 7.478882 40 H 4.926281 7.377180 7.954330 3.623163 5.631064 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151682 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188885 47 H 3.463755 4.389285 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450117 6.443602 0.000000 9 N 9.191978 11.285778 7.632635 0.000000 10 C 1.321785 1.358185 5.746812 9.971494 0.000000 11 C 2.203600 1.322266 5.675256 11.354398 2.087132 12 C 2.434560 3.603242 3.376423 10.049544 3.473545 13 C 3.298539 4.421950 2.970838 10.012510 4.295788 14 C 4.611646 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944870 3.172309 10.365027 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989410 17 C 6.035487 8.042896 2.306719 7.760583 7.351288 18 C 5.249680 7.376243 1.378657 6.862565 6.556936 19 C 8.258410 10.409513 6.486788 1.163181 9.122546 20 C 5.640052 7.879827 2.462897 5.393198 6.865521 21 C 6.551575 8.803863 3.732643 4.832384 7.731844 22 C 7.276982 9.528782 4.877848 3.510261 8.350375 23 C 7.204006 9.418889 5.089921 2.592233 8.186499 24 C 6.382727 8.558217 4.252101 3.510965 7.368824 25 C 5.549510 7.751116 2.871180 4.833634 6.668329 26 C 4.025754 4.383106 4.427476 11.346584 4.661266 27 C 4.400405 4.501913 5.182645 11.510870 4.789651 28 C 5.486626 5.080464 6.532144 12.823988 5.638005 29 C 6.179200 5.532214 7.208577 13.916884 6.309594 30 C 5.919140 5.431492 6.690828 13.791373 6.212118 31 C 4.911358 4.876149 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367339 9.677885 1.081925 33 H 3.232455 2.149209 6.169129 12.297762 3.147015 34 H 3.259033 5.052394 1.909166 8.164060 4.405571 35 H 5.086670 6.132220 3.322115 10.948007 6.144753 36 H 6.905417 8.931124 3.350740 7.717315 8.204688 37 H 6.918030 9.122081 4.073497 5.635882 8.121063 38 H 8.106621 10.337689 5.835991 3.492965 9.147544 39 H 6.643653 8.709119 4.891970 3.494597 7.511324 40 H 5.140448 7.238476 2.525339 5.647573 6.237471 41 H 4.191288 4.574247 4.924601 10.701391 4.596539 42 H 7.127237 6.259275 8.281617 14.917961 7.135554 43 H 6.715957 6.098121 7.452817 14.705652 6.979617 44 H 3.262330 3.955783 4.086576 10.979614 4.118018 45 H 2.523948 4.187081 2.766767 9.224340 3.751688 46 H 5.647112 6.983147 2.990330 9.638426 6.682048 47 H 6.642247 7.932047 3.470388 10.546055 7.752097 48 H 6.087278 6.954634 4.179378 11.327152 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391918 8.972302 8.928732 8.920190 9.263472 20 C 7.398474 5.368955 5.283192 4.933639 5.478399 21 C 8.385255 6.411810 6.528685 6.146397 6.769185 22 C 9.267078 7.491998 7.595347 7.344708 7.885267 23 C 9.273069 7.683518 7.629579 7.543540 7.934339 24 C 8.390451 6.839743 6.598440 6.599147 6.872937 25 C 7.412184 5.641169 5.343153 5.237148 5.562524 26 C 3.318745 2.518393 1.525001 2.537999 2.998039 27 C 3.750013 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715140 5.089838 4.354474 5.125940 5.093825 30 C 4.373486 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859021 3.599918 4.874420 5.924526 34 H 4.410023 2.664943 1.923682 2.471600 3.067170 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671775 37 H 8.624465 6.564718 6.820900 6.312939 7.046936 38 H 10.102352 8.352787 8.556922 8.275477 8.863712 39 H 8.642993 7.296951 6.939627 7.074877 7.214821 40 H 6.866435 5.154979 4.627410 4.613628 4.791182 41 H 4.043551 3.828279 2.726059 3.862697 3.817680 42 H 5.547869 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732535 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718496 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127007 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616150 11.492465 7.770222 32 H 6.775208 7.952545 7.069754 8.922561 7.168487 33 H 5.731834 7.624316 7.225373 11.305257 8.091919 34 H 2.424962 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675948 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270168 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876390 44 H 3.380717 5.140495 5.009562 9.886041 6.131327 45 H 2.556095 3.926749 3.539929 8.133379 4.485729 46 H 2.767021 4.796517 4.187920 8.574010 5.084246 47 H 2.690501 4.482192 4.395345 9.435558 5.581935 48 H 3.436352 5.706916 5.403328 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077981 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360529 8.138304 7.054107 28 C 10.082310 10.989713 10.719052 9.474677 8.415064 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439688 11.458108 10.362619 9.132397 31 C 8.979034 10.110203 10.190368 9.147515 7.885493 32 H 7.943629 8.395257 8.128040 7.365062 6.854882 33 H 9.105252 10.071991 10.136103 9.237121 8.178817 34 H 5.104352 5.999798 5.847220 4.730694 3.536774 35 H 6.804395 8.074371 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664542 7.390552 6.407673 42 H 11.924368 12.920358 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325617 11.275707 10.012775 44 H 7.095820 8.254556 8.567911 7.791597 6.555209 45 H 5.426065 6.526896 6.826063 6.107599 4.917587 46 H 6.441023 7.428545 7.307739 6.150731 4.920195 47 H 6.779442 7.936113 8.091525 7.126718 5.814430 48 H 7.832108 8.935126 8.935180 7.822341 6.540125 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629903 5.619068 6.440079 7.202250 7.211437 33 H 3.172076 3.703036 4.116869 4.106655 3.623226 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340942 9.144512 10.515103 11.166612 10.527344 38 H 10.056285 10.630402 12.016022 12.851382 12.390607 39 H 8.145704 8.175639 9.457359 10.594634 10.579484 40 H 5.894192 6.118578 7.456565 8.468922 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653529 4.732292 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402895 48 H 2.666445 3.192164 3.926549 4.232580 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474623 0.000000 33 H 3.117318 4.163052 0.000000 34 H 4.435089 5.036646 4.986970 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860574 8.756929 8.545836 5.217595 5.207685 37 H 9.150213 8.398921 9.278572 5.632682 6.818061 38 H 11.044912 9.150100 10.910398 7.023272 8.942725 39 H 9.441986 7.419297 9.515348 5.019758 8.084180 40 H 7.127340 6.491074 7.595135 2.753088 5.630433 41 H 3.369629 5.282307 4.264253 3.172370 4.523660 42 H 3.390745 7.983881 4.873756 6.933489 6.066398 43 H 2.136478 7.999742 4.121409 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644547 2.557508 45 H 4.109064 4.601945 3.786094 2.558159 3.022571 46 H 4.247108 7.425424 6.268185 2.647002 3.063004 47 H 4.426436 8.600799 6.839899 3.875614 2.512435 48 H 3.062673 7.887869 5.748527 3.742692 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087245 7.326267 5.427380 42 H 11.096039 12.249673 13.922761 11.569309 9.486828 43 H 9.734049 11.176896 13.144236 11.544609 9.236353 44 H 6.031458 7.107700 9.061890 8.306687 6.113732 45 H 4.832179 5.528408 7.345202 6.678914 4.606640 46 H 5.807445 6.876695 8.453532 6.377389 4.041542 47 H 5.372298 6.965104 8.864927 7.545355 5.158023 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994778 4.537598 0.000000 45 H 4.566661 7.201651 6.089239 1.771889 0.000000 46 H 3.494568 6.391085 6.054791 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845134930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000026 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 479. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3164 1611. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 479. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2420 2240. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000078 0.000000622 0.000000263 2 9 0.000000236 0.000001083 0.000000610 3 9 -0.000000388 0.000000429 -0.000000064 4 8 -0.000000142 0.000000040 -0.000000282 5 7 0.000000724 -0.000000113 0.000000196 6 7 0.000000690 -0.000000530 0.000000367 7 7 0.000000797 -0.000000431 0.000000257 8 7 -0.000000243 0.000000022 -0.000000119 9 7 -0.000000458 -0.000001978 -0.000001128 10 6 0.000000828 -0.000000856 0.000000346 11 6 0.000000812 0.000000032 0.000000696 12 6 0.000000509 0.000000106 0.000000342 13 6 0.000000097 0.000000406 0.000000185 14 6 -0.000000188 0.000000563 0.000000159 15 6 -0.000000546 0.000000786 -0.000000020 16 6 -0.000000069 0.000000345 0.000000055 17 6 -0.000000030 0.000000227 -0.000000008 18 6 -0.000000113 -0.000000101 -0.000000063 19 6 -0.000000302 -0.000001712 -0.000000868 20 6 -0.000000202 -0.000000485 -0.000000324 21 6 -0.000000065 -0.000000659 -0.000000407 22 6 -0.000000098 -0.000001063 -0.000000553 23 6 -0.000000384 -0.000001245 -0.000000715 24 6 -0.000000502 -0.000001081 -0.000000803 25 6 -0.000000393 -0.000000741 -0.000000516 26 6 0.000000063 0.000000501 0.000000309 27 6 -0.000000151 0.000000363 0.000000038 28 6 -0.000000204 0.000000577 0.000000097 29 6 -0.000000041 0.000000938 0.000000350 30 6 0.000000127 0.000001080 0.000000499 31 6 0.000000132 0.000000918 0.000000396 32 1 0.000000955 -0.000001036 0.000000186 33 1 0.000000887 0.000000191 0.000000701 34 1 -0.000000135 -0.000000187 -0.000000067 35 1 -0.000000039 0.000000881 0.000000348 36 1 0.000000017 0.000000172 0.000000081 37 1 0.000000074 -0.000000495 -0.000000156 38 1 -0.000000026 -0.000001189 -0.000000498 39 1 -0.000000579 -0.000001281 -0.000000899 40 1 -0.000000491 -0.000000582 -0.000000572 41 1 -0.000000259 0.000000091 -0.000000125 42 1 -0.000000083 0.000001061 0.000000400 43 1 0.000000223 0.000001354 0.000000714 44 1 0.000000580 0.000000434 0.000000562 45 1 0.000000473 0.000000071 0.000000371 46 1 -0.000000706 0.000000529 -0.000000264 47 1 -0.000000711 0.000000968 -0.000000073 48 1 -0.000000597 0.000000975 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001978 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000040 Search for a local minimum. Step number 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= -2.55D-11 DEPred=-1.50D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.30646712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 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-0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.456154D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979011 6.698544 2 9 0 -1.994852 10.816556 2.790160 3 9 0 2.389858 9.347517 -0.042765 4 8 0 1.083862 8.428605 4.478996 5 7 0 1.111217 11.213435 5.091373 6 7 0 2.123745 10.940272 5.942234 7 7 0 2.684206 12.647514 4.567203 8 7 0 -0.489079 7.380161 6.492151 9 7 0 3.766015 4.200576 11.973165 10 6 0 3.039602 11.825023 5.587922 11 6 0 1.462961 12.228916 4.281326 12 6 0 -0.109881 10.438920 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352371 8.343990 4.379154 15 6 0 -1.368974 7.118752 3.455543 16 6 0 -1.474969 7.895319 5.809770 17 6 0 -2.183589 7.277627 8.053905 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981155 4.682664 11.262831 20 6 0 0.123824 6.434240 8.682000 21 6 0 -0.110427 6.363700 10.063709 22 6 0 0.820133 5.787982 10.913045 23 6 0 2.016448 5.274524 10.390344 24 6 0 2.266069 5.346409 9.012743 25 6 0 1.325718 5.921529 8.172207 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187495 9.285901 1.973627 28 6 0 1.301717 9.710970 0.658689 29 6 0 0.337331 10.494435 0.043746 30 6 0 -0.781225 10.861124 0.785600 31 6 0 -0.893294 10.436209 2.099749 32 1 0 3.996166 11.881748 6.090247 33 1 0 0.807132 12.628784 3.520618 34 1 0 0.900369 7.982359 5.329519 35 1 0 -2.211013 8.978547 4.143418 36 1 0 -2.733786 7.069904 8.960448 37 1 0 -1.020518 6.777269 10.485575 38 1 0 0.631008 5.740863 11.980034 39 1 0 3.191127 4.949416 8.608504 40 1 0 1.514297 5.970393 7.105661 41 1 0 1.960588 8.673586 2.420558 42 1 0 0.460212 10.807774 -0.986852 43 1 0 -1.568147 11.472149 0.357354 44 1 0 -0.941389 11.088180 4.835032 45 1 0 -0.252759 10.114977 6.145854 46 1 0 -0.488800 6.497080 3.635189 47 1 0 -2.263933 6.518198 3.637242 48 1 0 -1.370864 7.426653 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926372 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446424 3.885969 5.610343 2.851497 0.000000 6 N 5.936392 5.187843 6.199024 3.087215 1.350480 7 N 7.632554 5.329528 5.677008 4.513100 2.192174 8 N 2.556075 5.270759 7.407016 2.761552 4.383733 9 N 9.349359 12.699857 13.144101 9.012921 10.177780 10 C 7.217040 5.847239 6.185858 4.073118 2.083091 11 C 6.596609 4.021792 5.278197 3.824285 1.345771 12 C 4.088687 3.015638 5.833345 2.422624 1.446184 13 C 4.036795 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715611 3.808965 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345601 9.526643 4.978047 5.926460 18 C 2.543279 6.358553 8.776419 4.073326 5.346278 19 C 8.189045 11.583239 12.244467 7.978233 9.177938 20 C 3.982950 7.642465 9.473311 4.750201 6.058735 21 C 4.699424 8.734043 10.830301 6.072823 7.052410 22 C 6.073968 9.959516 11.626009 6.959844 7.963174 23 C 6.764815 10.225822 11.206180 6.764760 8.010569 24 C 6.297195 9.316571 9.900828 5.608244 7.150722 25 C 4.981851 7.997118 8.964126 4.470316 6.127138 26 C 5.267683 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684270 29 C 7.843590 3.617407 2.352822 4.949385 5.156976 30 C 6.931105 2.343744 3.610120 4.799674 4.716475 31 C 5.610746 1.354533 4.068748 3.687877 3.684014 32 H 8.004072 6.922247 6.827619 4.796024 3.125272 33 H 6.778776 3.415970 5.096022 4.317010 2.136106 34 H 4.101051 4.781560 5.739657 0.977851 3.246694 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256437 10.606464 6.041847 6.850010 37 H 4.423625 8.745546 11.361460 6.575281 7.302142 38 H 6.770361 10.821811 12.674747 7.980890 8.810977 39 H 7.122468 9.755554 9.738058 5.796392 7.478916 40 H 4.926279 7.377193 7.954342 3.623182 5.631103 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126434 43 H 7.373269 2.555470 4.509984 5.769250 5.445811 44 H 4.151668 2.316261 6.157923 3.361807 2.072339 45 H 3.496624 3.845488 6.772845 2.721915 2.044254 46 H 4.208794 4.651897 5.471656 2.629842 5.188886 47 H 3.463760 4.389286 6.573072 3.945369 5.962498 48 H 4.611297 3.468072 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450129 6.443614 0.000000 9 N 9.191990 11.285803 7.632634 0.000000 10 C 1.321785 1.358185 5.746827 9.971519 0.000000 11 C 2.203600 1.322266 5.675264 11.354412 2.087132 12 C 2.434560 3.603242 3.376420 10.049538 3.473545 13 C 3.298534 4.421954 2.970837 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051605 5.733075 15 C 5.743409 6.944874 3.172308 10.365025 6.792023 16 C 4.715934 6.436309 1.304995 8.894183 5.989420 17 C 6.035499 8.042897 2.306719 7.760582 7.351300 18 C 5.249693 7.376251 1.378657 6.862565 6.556951 19 C 8.258423 10.409536 6.486787 1.163181 9.122571 20 C 5.640065 7.879841 2.462896 5.393197 6.865539 21 C 6.551572 8.803856 3.732640 4.832384 7.731844 22 C 7.276981 9.528780 4.877846 3.510261 8.350380 23 C 7.204020 9.418910 5.089920 2.592233 8.186522 24 C 6.382756 8.558259 4.252102 3.510965 7.368866 25 C 5.549541 7.751156 2.871182 4.833633 6.668371 26 C 4.025738 4.383102 4.427475 11.346582 4.661251 27 C 4.400381 4.501913 5.182645 11.510867 4.789632 28 C 5.486599 5.080458 6.532143 12.823985 5.637979 29 C 6.179176 5.532200 7.208577 13.916881 6.309566 30 C 5.919121 5.431475 6.690827 13.791370 6.212094 31 C 4.911344 4.876136 5.366191 12.572853 5.437263 32 H 2.101011 2.151116 6.367357 9.677918 1.081925 33 H 3.232455 2.149208 6.169133 12.297773 3.147015 34 H 3.259036 5.052412 1.909168 8.164058 4.405582 35 H 5.086672 6.132216 3.322114 10.948005 6.144752 36 H 6.905430 8.931123 3.350740 7.717313 8.204700 37 H 6.918015 9.122055 4.073493 5.635883 8.121047 38 H 8.106612 10.337675 5.835988 3.492965 9.147537 39 H 6.643693 8.709179 4.891972 3.494596 7.511381 40 H 5.140495 7.238536 2.525343 5.647573 6.237530 41 H 4.191264 4.574256 4.924600 10.701387 4.596523 42 H 7.127211 6.259258 8.281616 14.917957 7.135524 43 H 6.715940 6.098099 7.452817 14.705649 6.979593 44 H 3.262333 3.955779 4.086568 10.979603 4.118018 45 H 2.523955 4.187081 2.766764 9.224329 3.751692 46 H 5.647107 6.983156 2.990328 9.638425 6.682049 47 H 6.642247 7.932050 3.470387 10.546054 7.752098 48 H 6.087270 6.954634 4.179377 11.327150 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900471 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969517 2.522640 1.504326 2.481264 17 C 7.214218 4.789515 4.817901 3.915590 4.672661 18 C 6.679913 4.387726 4.270431 3.670836 4.346816 19 C 10.391931 8.972296 8.928729 8.920189 9.263471 20 C 7.398479 5.368948 5.283189 4.933638 5.478399 21 C 8.385241 6.411790 6.528674 6.146393 6.769188 22 C 9.267068 7.491981 7.595338 7.344705 7.885269 23 C 9.273080 7.683512 7.629576 7.543539 7.934338 24 C 8.390481 6.839749 6.598444 6.599148 6.872933 25 C 7.412214 5.641177 5.343159 5.237149 5.562520 26 C 3.318751 2.518393 1.525001 2.538000 2.998040 27 C 3.750026 3.587763 2.534549 3.622800 3.664444 28 C 4.414698 4.729557 3.809677 4.770186 4.655597 29 C 4.715141 5.089838 4.354474 5.125941 5.093827 30 C 4.373480 4.400057 3.851707 4.424454 4.634587 31 C 3.677637 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220391 6.637050 7.642809 33 H 1.081057 2.859019 3.599930 4.874422 5.924536 34 H 4.410041 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131560 5.747471 5.877197 4.951753 5.671778 37 H 8.624432 6.564687 6.820883 6.312933 7.046941 38 H 10.102330 8.352763 8.556909 8.275473 8.863716 39 H 8.643040 7.296966 6.939637 7.074879 7.214814 40 H 6.866484 5.155000 4.627425 4.613631 4.791173 41 H 4.043571 3.828277 2.726058 3.862698 3.817681 42 H 5.547869 6.138120 5.438361 6.176545 6.057202 43 H 5.015763 5.080938 4.701113 5.099687 5.347010 44 H 2.718228 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089402 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429052 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161827 3.764071 2.486885 3.718496 1.402609 26 C 3.865302 6.247971 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875335 8.224130 7.968029 12.731898 9.097777 31 C 4.534172 6.862468 6.616148 11.492463 7.770220 32 H 6.775220 7.952563 7.069774 8.922594 7.168513 33 H 5.731831 7.624302 7.225369 11.305267 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829049 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883513 4.634031 2.675948 3.408585 40 H 3.784229 4.035144 2.687722 4.592601 2.152538 41 H 4.888303 7.131444 6.270167 9.754733 6.898843 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786903 8.671808 13.628011 9.876387 44 H 3.380708 5.140479 5.009549 9.886030 6.131314 45 H 2.556097 3.926743 3.539922 8.133368 4.485719 46 H 2.767021 4.796521 4.187921 8.574008 5.084247 47 H 2.690502 4.482197 4.395347 9.435557 5.581936 48 H 3.436352 5.706918 5.403329 10.241737 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077971 9.032041 7.923387 6.713093 27 C 8.699040 9.606435 9.360526 8.138309 7.054112 28 C 10.082301 10.989704 10.719049 9.474681 8.415070 29 C 10.847264 11.854343 11.709782 10.519748 9.378713 30 C 10.332478 11.439679 11.458105 10.362623 9.132402 31 C 8.979024 10.110194 10.190366 9.147520 7.885499 32 H 7.943638 8.395270 8.128071 7.365112 6.854930 33 H 9.105231 10.071977 10.136110 9.237148 8.178843 34 H 5.104344 5.999791 5.847218 4.730698 3.536781 35 H 6.804391 8.074367 8.403291 7.546325 6.171302 36 H 2.932221 4.252799 5.275672 5.288829 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248784 9.041553 8.664539 7.390556 6.407678 42 H 11.924359 12.920349 12.746738 11.536010 10.416950 43 H 11.065014 12.224412 12.325614 11.275711 10.012780 44 H 7.095793 8.254532 8.567899 7.791597 6.555211 45 H 5.426042 6.526874 6.826052 6.107600 4.917591 46 H 6.441027 7.428547 7.307738 6.150726 4.920190 47 H 6.779449 7.936119 8.091525 7.126711 5.814423 48 H 7.832110 8.935127 8.935179 7.822337 6.540122 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629884 5.619040 6.440043 7.202214 7.211409 33 H 3.172095 3.703070 4.116903 4.106678 3.623234 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001905 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033282 9.220302 37 H 8.340926 9.144497 10.515088 11.166596 10.527328 38 H 10.056272 10.630389 12.016009 12.851369 12.390594 39 H 8.145714 8.175649 9.457369 10.594643 10.579494 40 H 5.894206 6.118592 7.456578 8.468934 8.314556 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936605 4.994405 4.058953 45 H 3.462984 4.491011 5.717395 6.142306 5.437677 46 H 3.324187 3.653530 4.732293 5.436893 5.220206 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666446 3.192166 3.926551 4.232582 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474602 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036656 4.986991 0.000000 35 H 2.835091 7.123749 4.777165 3.475619 0.000000 36 H 7.860573 8.756949 8.545817 5.217595 5.207686 37 H 9.150197 8.398913 9.278532 5.632670 6.818054 38 H 11.044899 9.150102 10.910371 7.023263 8.942720 39 H 9.441996 7.419362 9.515393 5.019767 8.084183 40 H 7.127353 6.491137 7.595182 2.753107 5.630436 41 H 3.369629 5.282282 4.264292 3.172367 4.523660 42 H 3.390745 7.983841 4.873779 6.933488 6.066398 43 H 2.136478 7.999713 4.121407 6.557029 4.578821 44 H 2.812321 5.156042 2.675531 3.644546 2.557504 45 H 4.109068 4.601950 3.786088 2.558157 3.022579 46 H 4.247109 7.425422 6.268203 2.646999 3.063004 47 H 4.426437 8.600799 6.839905 3.875613 2.512435 48 H 3.062675 7.887859 5.748540 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312344 0.000000 38 H 4.712333 2.456641 0.000000 39 H 6.302771 4.960081 4.306718 0.000000 40 H 4.763965 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804971 10.087232 7.326278 5.427395 42 H 11.096039 12.249658 13.922748 11.569318 9.486839 43 H 9.734048 11.176880 13.144224 11.544618 9.236364 44 H 6.031442 7.107662 9.061859 8.306697 6.113747 45 H 4.832173 5.528374 7.345174 6.678923 4.606657 46 H 5.807449 6.876701 8.453536 6.377381 4.041531 47 H 5.372304 6.965117 8.864937 7.545343 5.158008 48 H 6.703055 8.112083 9.924217 8.087375 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994785 4.537605 0.000000 45 H 4.566656 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391086 6.054792 4.766830 4.410027 47 H 4.896182 6.870494 5.981924 4.905972 4.824393 48 H 3.557189 5.128729 4.539437 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845272233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000018 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3173. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2797 368. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000029 0.000000637 0.000000243 2 9 0.000000370 0.000001027 0.000000659 3 9 -0.000000334 0.000000411 -0.000000084 4 8 -0.000000123 -0.000000087 0.000000073 5 7 0.000000583 -0.000000206 0.000000553 6 7 0.000000626 -0.000000491 0.000000075 7 7 0.000001155 -0.000000418 0.000000609 8 7 -0.000000173 0.000000054 -0.000000115 9 7 -0.000000418 -0.000001997 -0.000001085 10 6 0.000000864 -0.000000642 0.000000270 11 6 0.000000809 -0.000000216 0.000000424 12 6 0.000000433 0.000000223 0.000000403 13 6 0.000000011 0.000000264 0.000000130 14 6 -0.000000136 0.000000658 0.000000142 15 6 -0.000000579 0.000000776 -0.000000102 16 6 -0.000000109 0.000000434 0.000000103 17 6 -0.000000078 0.000000170 0.000000107 18 6 -0.000000159 -0.000000080 -0.000000198 19 6 -0.000000404 -0.000001658 -0.000000957 20 6 -0.000000202 -0.000000512 -0.000000329 21 6 -0.000000089 -0.000000687 -0.000000269 22 6 -0.000000163 -0.000001057 -0.000000496 23 6 -0.000000276 -0.000001294 -0.000000741 24 6 -0.000000398 -0.000001115 -0.000000714 25 6 -0.000000375 -0.000000698 -0.000000580 26 6 -0.000000054 0.000000566 0.000000135 27 6 -0.000000180 0.000000396 0.000000038 28 6 -0.000000193 0.000000571 0.000000121 29 6 -0.000000073 0.000000925 0.000000318 30 6 0.000000098 0.000001091 0.000000532 31 6 0.000000148 0.000000861 0.000000508 32 1 0.000000885 -0.000001038 0.000000188 33 1 0.000000808 0.000000242 0.000000595 34 1 -0.000000170 -0.000000062 -0.000000224 35 1 -0.000000004 0.000000878 0.000000330 36 1 -0.000000020 0.000000191 0.000000058 37 1 0.000000079 -0.000000533 -0.000000164 38 1 -0.000000040 -0.000001201 -0.000000511 39 1 -0.000000585 -0.000001258 -0.000000914 40 1 -0.000000475 -0.000000580 -0.000000550 41 1 -0.000000293 0.000000122 -0.000000163 42 1 -0.000000087 0.000001083 0.000000361 43 1 0.000000223 0.000001367 0.000000695 44 1 0.000000593 0.000000435 0.000000572 45 1 0.000000474 0.000000005 0.000000304 46 1 -0.000000709 0.000000520 -0.000000261 47 1 -0.000000696 0.000000981 -0.000000075 48 1 -0.000000598 0.000000945 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001997 RMS 0.000000585 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 0.000000038 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -2.77D-11 DEPred=-7.46D-12 R= 3.72D+00 Trust test= 3.72D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.05772046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 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D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.828718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979011 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347511 -0.042773 4 8 0 1.083860 8.428609 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940274 5.942254 7 7 0 2.684229 12.647492 4.567207 8 7 0 -0.489078 7.380167 6.492152 9 7 0 3.766020 4.200582 11.973165 10 6 0 3.039604 11.825013 5.587943 11 6 0 1.462986 12.228898 4.281317 12 6 0 -0.109882 10.438926 5.113590 13 6 0 -0.053387 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118755 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981159 4.682670 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363678 10.063707 22 6 0 0.820125 5.787962 10.913042 23 6 0 2.016451 5.274528 10.390344 24 6 0 2.266083 5.346436 9.012746 25 6 0 1.325731 5.921555 8.172210 26 6 0 0.070943 9.646302 2.730032 27 6 0 1.187490 9.285899 1.973622 28 6 0 1.301708 9.710966 0.658683 29 6 0 0.337322 10.494430 0.043741 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436209 2.099747 32 1 0 3.996161 11.881738 6.090282 33 1 0 0.807171 12.628760 3.520593 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020537 6.777228 10.485571 38 1 0 0.630990 5.740824 11.980029 39 1 0 3.191150 4.949462 8.608509 40 1 0 1.514318 5.970436 7.105667 41 1 0 1.960583 8.673584 2.420552 42 1 0 0.460202 10.807769 -0.986858 43 1 0 -1.568154 11.472147 0.357352 44 1 0 -0.941384 11.088191 4.835021 45 1 0 -0.252768 10.114985 6.145849 46 1 0 -0.488805 6.497082 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370870 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446426 3.885975 5.610349 2.851490 0.000000 6 N 5.936382 5.187849 6.199053 3.087219 1.350480 7 N 7.632558 5.329543 5.677010 4.513084 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177774 10 C 7.217033 5.847251 6.185884 4.073113 2.083092 11 C 6.596619 4.021805 5.278183 3.824265 1.345771 12 C 4.088692 3.015635 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808963 5.597710 2.963037 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345603 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189045 11.583240 12.244471 7.978234 9.177931 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734051 10.830310 6.072831 7.052422 22 C 6.073968 9.959523 11.626018 6.959851 7.963184 23 C 6.764815 10.225824 11.206183 6.764761 8.010563 24 C 6.297196 9.316565 9.900824 5.608237 7.150700 25 C 4.981853 7.997112 8.964121 4.470308 6.127115 26 C 5.267685 2.375001 3.626988 2.359588 3.018943 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035677 4.684277 29 C 7.843591 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687878 3.684021 32 H 8.004060 6.922259 6.827657 4.796023 3.125272 33 H 6.778793 3.415985 5.095983 4.316985 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246686 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361475 6.575294 7.302169 38 H 6.770360 10.821822 12.674760 7.980901 8.810995 39 H 7.122470 9.755544 9.738049 5.796379 7.478882 40 H 4.926281 7.377180 7.954330 3.623163 5.631064 41 H 6.561191 4.513804 2.589675 2.250744 3.782266 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151682 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443602 0.000000 9 N 9.191976 11.285777 7.632635 0.000000 10 C 1.321785 1.358185 5.746812 9.971493 0.000000 11 C 2.203600 1.322266 5.675256 11.354397 2.087132 12 C 2.434560 3.603242 3.376423 10.049543 3.473545 13 C 3.298539 4.421950 2.970838 10.012509 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944870 3.172309 10.365027 6.792024 16 C 4.715925 6.436303 1.304995 8.894184 5.989410 17 C 6.035487 8.042896 2.306719 7.760583 7.351289 18 C 5.249680 7.376243 1.378657 6.862565 6.556936 19 C 8.258409 10.409512 6.486788 1.163181 9.122545 20 C 5.640051 7.879827 2.462897 5.393198 6.865521 21 C 6.551574 8.803862 3.732643 4.832384 7.731843 22 C 7.276981 9.528781 4.877847 3.510261 8.350374 23 C 7.204006 9.418888 5.089921 2.592233 8.186498 24 C 6.382727 8.558217 4.252101 3.510965 7.368824 25 C 5.549510 7.751116 2.871180 4.833634 6.668329 26 C 4.025754 4.383106 4.427476 11.346584 4.661265 27 C 4.400404 4.501913 5.182645 11.510870 4.789650 28 C 5.486625 5.080463 6.532144 12.823988 5.638004 29 C 6.179200 5.532214 7.208577 13.916884 6.309593 30 C 5.919139 5.431492 6.690828 13.791373 6.212117 31 C 4.911357 4.876149 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367339 9.677884 1.081925 33 H 3.232455 2.149209 6.169129 12.297761 3.147015 34 H 3.259032 5.052394 1.909166 8.164060 4.405571 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905418 8.931124 3.350740 7.717315 8.204689 37 H 6.918030 9.122079 4.073497 5.635882 8.121062 38 H 8.106620 10.337687 5.835991 3.492965 9.147543 39 H 6.643653 8.709119 4.891970 3.494597 7.511324 40 H 5.140448 7.238477 2.525339 5.647573 6.237472 41 H 4.191287 4.574247 4.924601 10.701391 4.596538 42 H 7.127236 6.259274 8.281617 14.917960 7.135553 43 H 6.715956 6.098121 7.452817 14.705652 6.979616 44 H 3.262331 3.955783 4.086576 10.979613 4.118018 45 H 2.523949 4.187082 2.766766 9.224339 3.751689 46 H 5.647111 6.983147 2.990330 9.638427 6.682048 47 H 6.642247 7.932047 3.470389 10.546056 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798781 2.543996 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391917 8.972301 8.928732 8.920190 9.263473 20 C 7.398473 5.368954 5.283192 4.933639 5.478399 21 C 8.385254 6.411809 6.528684 6.146396 6.769185 22 C 9.267076 7.491997 7.595347 7.344708 7.885268 23 C 9.273068 7.683517 7.629579 7.543540 7.934340 24 C 8.390450 6.839743 6.598440 6.599147 6.872937 25 C 7.412184 5.641169 5.343153 5.237148 5.562525 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750014 3.587764 2.534549 3.622800 3.664443 28 C 4.414689 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642812 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410023 2.664942 1.923682 2.471600 3.067170 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951753 5.671775 37 H 8.624463 6.564717 6.820900 6.312938 7.046937 38 H 10.102350 8.352786 8.556921 8.275477 8.863712 39 H 8.642993 7.296951 6.939627 7.074877 7.214821 40 H 6.866435 5.154978 4.627410 4.613628 4.791182 41 H 4.043552 3.828278 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732535 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127007 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731900 9.097779 31 C 4.534172 6.862470 6.616149 11.492465 7.770222 32 H 6.775209 7.952546 7.069754 8.922560 7.168487 33 H 5.731834 7.624316 7.225373 11.305256 8.091918 34 H 2.424962 4.174891 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675948 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380717 5.140495 5.009562 9.886040 6.131326 45 H 2.556095 3.926749 3.539929 8.133378 4.485728 46 H 2.767021 4.796517 4.187920 8.574011 5.084247 47 H 2.690501 4.482192 4.395345 9.435558 5.581935 48 H 3.436352 5.706916 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360529 8.138304 7.054107 28 C 10.082310 10.989712 10.719052 9.474677 8.415065 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439687 11.458108 10.362618 9.132397 31 C 8.979033 10.110202 10.190368 9.147515 7.885493 32 H 7.943629 8.395257 8.128039 7.365062 6.854882 33 H 9.105250 10.071990 10.136102 9.237121 8.178817 34 H 5.104351 5.999798 5.847220 4.730693 3.536774 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664542 7.390552 6.407673 42 H 11.924368 12.920357 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325616 11.275706 10.012775 44 H 7.095819 8.254555 8.567910 7.791596 6.555209 45 H 5.426064 6.526895 6.826062 6.107599 4.917586 46 H 6.441024 7.428545 7.307740 6.150732 4.920196 47 H 6.779442 7.936113 8.091525 7.126719 5.814431 48 H 7.832109 8.935126 8.935181 7.822341 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619066 6.440077 7.202248 7.211436 33 H 3.172077 3.703037 4.116871 4.106656 3.623227 34 H 3.195930 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340942 9.144512 10.515103 11.166611 10.527343 38 H 10.056285 10.630402 12.016022 12.851381 12.390607 39 H 8.145704 8.175639 9.457360 10.594634 10.579485 40 H 5.894193 6.118578 7.456566 8.468922 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653529 4.732291 5.436891 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402895 48 H 2.666445 3.192164 3.926549 4.232580 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474622 0.000000 33 H 3.117319 4.163051 0.000000 34 H 4.435089 5.036646 4.986971 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860575 8.756930 8.545835 5.217595 5.207686 37 H 9.150212 8.398920 9.278570 5.632681 6.818060 38 H 11.044912 9.150100 10.910397 7.023272 8.942724 39 H 9.441986 7.419297 9.515349 5.019757 8.084180 40 H 7.127340 6.491074 7.595136 2.753089 5.630433 41 H 3.369629 5.282305 4.264255 3.172370 4.523660 42 H 3.390745 7.983879 4.873758 6.933489 6.066398 43 H 2.136478 7.999741 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675541 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022571 46 H 4.247107 7.425424 6.268186 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875614 2.512435 48 H 3.062673 7.887868 5.748528 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087244 7.326267 5.427380 42 H 11.096040 12.249673 13.922761 11.569309 9.486828 43 H 9.734050 11.176895 13.144236 11.544609 9.236353 44 H 6.031459 7.107698 9.061889 8.306686 6.113732 45 H 4.832179 5.528407 7.345200 6.678914 4.606640 46 H 5.807445 6.876696 8.453533 6.377390 4.041543 47 H 5.372298 6.965105 8.864928 7.545355 5.158023 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994778 4.537597 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845209291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000016 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3108 758. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000071 0.000000624 0.000000268 2 9 0.000000253 0.000001075 0.000000608 3 9 -0.000000380 0.000000426 -0.000000064 4 8 -0.000000124 0.000000032 -0.000000255 5 7 0.000000680 -0.000000165 0.000000283 6 7 0.000000686 -0.000000557 0.000000328 7 7 0.000000889 -0.000000501 0.000000427 8 7 -0.000000207 0.000000018 -0.000000113 9 7 -0.000000487 -0.000001957 -0.000001155 10 6 0.000000862 -0.000000720 0.000000237 11 6 0.000000802 0.000000042 0.000000603 12 6 0.000000476 0.000000156 0.000000343 13 6 0.000000066 0.000000372 0.000000182 14 6 -0.000000188 0.000000575 0.000000142 15 6 -0.000000553 0.000000779 -0.000000026 16 6 -0.000000086 0.000000356 0.000000068 17 6 -0.000000032 0.000000223 0.000000004 18 6 -0.000000125 -0.000000093 -0.000000091 19 6 -0.000000122 -0.000001828 -0.000000700 20 6 -0.000000192 -0.000000496 -0.000000311 21 6 -0.000000085 -0.000000644 -0.000000434 22 6 -0.000000242 -0.000001000 -0.000000496 23 6 -0.000000428 -0.000001215 -0.000000781 24 6 -0.000000463 -0.000001079 -0.000000932 25 6 -0.000000440 -0.000000712 -0.000000539 26 6 0.000000058 0.000000510 0.000000288 27 6 -0.000000156 0.000000366 0.000000045 28 6 -0.000000201 0.000000580 0.000000101 29 6 -0.000000050 0.000000934 0.000000357 30 6 0.000000130 0.000001079 0.000000501 31 6 0.000000126 0.000000917 0.000000416 32 1 0.000000933 -0.000001054 0.000000189 33 1 0.000000852 0.000000203 0.000000681 34 1 -0.000000135 -0.000000179 -0.000000086 35 1 -0.000000040 0.000000876 0.000000352 36 1 0.000000013 0.000000179 0.000000069 37 1 0.000000093 -0.000000501 -0.000000153 38 1 -0.000000010 -0.000001191 -0.000000471 39 1 -0.000000559 -0.000001302 -0.000000896 40 1 -0.000000486 -0.000000595 -0.000000558 41 1 -0.000000260 0.000000090 -0.000000126 42 1 -0.000000084 0.000001065 0.000000394 43 1 0.000000222 0.000001356 0.000000711 44 1 0.000000591 0.000000425 0.000000570 45 1 0.000000480 0.000000058 0.000000367 46 1 -0.000000705 0.000000526 -0.000000263 47 1 -0.000000706 0.000000973 -0.000000073 48 1 -0.000000596 0.000000974 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001957 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000044 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 6.82D-11 DEPred=-6.83D-12 R=-9.99D+00 Trust test=-9.99D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-3.07555039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11187 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13985 D85 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D94 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 -0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D101 -3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000022 0.000004 NO Predicted change in Energy=-1.111493D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979010 6.698543 2 9 0 -1.994852 10.816555 2.790161 3 9 0 2.389860 9.347521 -0.042764 4 8 0 1.083862 8.428604 4.478996 5 7 0 1.111216 11.213435 5.091374 6 7 0 2.123746 10.940269 5.942232 7 7 0 2.684201 12.647517 4.567206 8 7 0 -0.489079 7.380159 6.492149 9 7 0 3.766015 4.200577 11.973166 10 6 0 3.039602 11.825022 5.587921 11 6 0 1.462957 12.228919 4.281331 12 6 0 -0.109882 10.438918 5.113596 13 6 0 -0.053385 9.196317 4.181822 14 6 0 -1.352371 8.343988 4.379152 15 6 0 -1.368973 7.118750 3.455542 16 6 0 -1.474969 7.895317 5.809768 17 6 0 -2.183589 7.277627 8.053904 18 6 0 -0.863878 7.030630 7.772013 19 6 0 2.981155 4.682665 11.262832 20 6 0 0.123824 6.434239 8.682000 21 6 0 -0.110424 6.363708 10.063710 22 6 0 0.820137 5.787991 10.913046 23 6 0 2.016448 5.274524 10.390344 24 6 0 2.266065 5.346401 9.012741 25 6 0 1.325714 5.921520 8.172205 26 6 0 0.070947 9.646302 2.730035 27 6 0 1.187496 9.285902 1.973627 28 6 0 1.301718 9.710973 0.658689 29 6 0 0.337332 10.494437 0.043747 30 6 0 -0.781225 10.861125 0.785601 31 6 0 -0.893294 10.436209 2.099750 32 1 0 3.996167 11.881747 6.090243 33 1 0 0.807125 12.628790 3.520626 34 1 0 0.900370 7.982358 5.329518 35 1 0 -2.211013 8.978545 4.143416 36 1 0 -2.733785 7.069904 8.960447 37 1 0 -1.020511 6.777285 10.485576 38 1 0 0.631015 5.740879 11.980036 39 1 0 3.191120 4.949401 8.608502 40 1 0 1.514290 5.970377 7.105658 41 1 0 1.960589 8.673587 2.420558 42 1 0 0.460214 10.807778 -0.986851 43 1 0 -1.568147 11.472150 0.357355 44 1 0 -0.941390 11.088178 4.835033 45 1 0 -0.252759 10.114974 6.145855 46 1 0 -0.488799 6.497078 3.635188 47 1 0 -2.263932 6.518197 3.637240 48 1 0 -1.370862 7.426652 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926371 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446422 3.885969 5.610342 2.851498 0.000000 6 N 5.936392 5.187842 6.199019 3.087213 1.350480 7 N 7.632553 5.329526 5.677010 4.513103 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383733 9 N 9.349359 12.699856 13.144102 9.012921 10.177780 10 C 7.217040 5.847238 6.185854 4.073118 2.083091 11 C 6.596607 4.021791 5.278201 3.824288 1.345771 12 C 4.088685 3.015638 5.833344 2.422624 1.446184 13 C 4.036795 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715612 3.808965 5.597712 2.963035 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267827 17 C 1.714705 6.345599 9.526643 4.978047 5.926458 18 C 2.543279 6.358552 8.776419 4.073326 5.346277 19 C 8.189045 11.583238 12.244469 7.978234 9.177937 20 C 3.982949 7.642463 9.473312 4.750201 6.058733 21 C 4.699424 8.734039 10.830299 6.072820 7.052402 22 C 6.073968 9.959512 11.626008 6.959841 7.963167 23 C 6.764814 10.225821 11.206181 6.764760 8.010568 24 C 6.297194 9.316572 9.900832 5.608246 7.150726 25 C 4.981851 7.997120 8.964129 4.470320 6.127144 26 C 5.267683 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666271 28 C 7.595265 4.078340 1.344689 4.035675 4.684269 29 C 7.843590 3.617407 2.352822 4.949385 5.156975 30 C 6.931104 2.343744 3.610120 4.799674 4.716474 31 C 5.610745 1.354533 4.068748 3.687877 3.684013 32 H 8.004072 6.922245 6.827613 4.796023 3.125272 33 H 6.778772 3.415969 5.096030 4.317015 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246695 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256435 10.606465 6.041846 6.850008 37 H 4.423625 8.745539 11.361456 6.575275 7.302130 38 H 6.770361 10.821806 12.674744 7.980886 8.810966 39 H 7.122468 9.755558 9.738064 5.796397 7.478925 40 H 4.926278 7.377197 7.954349 3.623189 5.631115 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126433 43 H 7.373268 2.555470 4.509985 5.769250 5.445810 44 H 4.151665 2.316261 6.157923 3.361807 2.072339 45 H 3.496623 3.845489 6.772845 2.721915 2.044254 46 H 4.208795 4.651897 5.471657 2.629841 5.188887 47 H 3.463762 4.389286 6.573073 3.945368 5.962498 48 H 4.611298 3.468073 4.882078 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450129 6.443615 0.000000 9 N 9.191989 11.285804 7.632634 0.000000 10 C 1.321785 1.358185 5.746827 9.971520 0.000000 11 C 2.203600 1.322266 5.675265 11.354412 2.087132 12 C 2.434560 3.603242 3.376420 10.049536 3.473545 13 C 3.298532 4.421955 2.970837 10.012506 4.295785 14 C 4.611647 5.903359 2.477700 10.051606 5.733074 15 C 5.743407 6.944875 3.172308 10.365026 6.792022 16 C 4.715934 6.436309 1.304995 8.894183 5.989420 17 C 6.035499 8.042896 2.306719 7.760582 7.351299 18 C 5.249693 7.376251 1.378657 6.862565 6.556951 19 C 8.258423 10.409537 6.486787 1.163181 9.122571 20 C 5.640064 7.879841 2.462896 5.393198 6.865539 21 C 6.551565 8.803848 3.732639 4.832384 7.731837 22 C 7.276975 9.528774 4.877845 3.510262 8.350373 23 C 7.204019 9.418910 5.089920 2.592233 8.186522 24 C 6.382762 8.558267 4.252102 3.510965 7.368873 25 C 5.549548 7.751164 2.871182 4.833634 6.668379 26 C 4.025735 4.383103 4.427475 11.346582 4.661249 27 C 4.400377 4.501915 5.182645 11.510868 4.789629 28 C 5.486595 5.080458 6.532144 12.823985 5.637976 29 C 6.179172 5.532200 7.208577 13.916881 6.309563 30 C 5.919118 5.431474 6.690827 13.791370 6.212092 31 C 4.911341 4.876135 5.366191 12.572852 5.437261 32 H 2.101011 2.151116 6.367358 9.677919 1.081925 33 H 3.232455 2.149209 6.169134 12.297774 3.147015 34 H 3.259035 5.052414 1.909168 8.164058 4.405583 35 H 5.086672 6.132216 3.322114 10.948006 6.144752 36 H 6.905430 8.931121 3.350740 7.717313 8.204699 37 H 6.918003 9.122041 4.073491 5.635884 8.121034 38 H 8.106602 10.337663 5.835988 3.492965 9.147526 39 H 6.643703 8.709193 4.891973 3.494596 7.511395 40 H 5.140508 7.238552 2.525344 5.647574 6.237545 41 H 4.191260 4.574258 4.924600 10.701388 4.596521 42 H 7.127207 6.259258 8.281617 14.917958 7.135520 43 H 6.715938 6.098098 7.452817 14.705649 6.979590 44 H 3.262334 3.955778 4.086566 10.979601 4.118018 45 H 2.523956 4.187081 2.766763 9.224326 3.751693 46 H 5.647105 6.983158 2.990328 9.638425 6.682048 47 H 6.642246 7.932051 3.470388 10.546055 7.752098 48 H 6.087268 6.954636 4.179376 11.327151 6.993952 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392030 1.554173 0.000000 14 C 4.798784 2.543997 1.566132 0.000000 15 C 5.900473 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969517 2.522640 1.504326 2.481265 17 C 7.214215 4.789513 4.817900 3.915590 4.672663 18 C 6.679912 4.387724 4.270430 3.670836 4.346816 19 C 10.391931 8.972294 8.928729 8.920189 9.263472 20 C 7.398478 5.368946 5.283189 4.933638 5.478400 21 C 8.385233 6.411783 6.528670 6.146392 6.769189 22 C 9.267061 7.491974 7.595335 7.344704 7.885271 23 C 9.273080 7.683510 7.629576 7.543539 7.934339 24 C 8.390488 6.839751 6.598446 6.599148 6.872932 25 C 7.412221 5.641180 5.343161 5.237150 5.562519 26 C 3.318753 2.518393 1.525001 2.538000 2.998040 27 C 3.750030 3.587763 2.534549 3.622800 3.664445 28 C 4.414701 4.729557 3.809677 4.770187 4.655598 29 C 4.715143 5.089838 4.354474 5.125941 5.093828 30 C 4.373481 4.400057 3.851707 4.424454 4.634587 31 C 3.677638 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220390 6.637049 7.642808 33 H 1.081057 2.859019 3.599934 4.874424 5.924540 34 H 4.410044 2.664943 1.923682 2.471601 3.067168 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131556 5.747468 5.877197 4.951753 5.671780 37 H 8.624418 6.564676 6.820877 6.312931 7.046943 38 H 10.102319 8.352754 8.556904 8.275472 8.863718 39 H 8.643052 7.296971 6.939641 7.074881 7.214813 40 H 6.866499 5.155008 4.627431 4.613633 4.791171 41 H 4.043575 3.828276 2.726058 3.862698 3.817682 42 H 5.547871 6.138120 5.438361 6.176546 6.057202 43 H 5.015762 5.080938 4.701113 5.099687 5.347010 44 H 2.718227 1.091119 2.189606 2.811994 4.224000 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089405 4.226982 2.788241 2.170327 1.092454 47 H 6.849591 4.710798 3.515027 2.171380 1.092991 48 H 5.882599 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764071 2.486884 3.718497 1.402609 26 C 3.865302 6.247970 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551005 10.521233 7.366522 28 C 6.127007 8.529814 7.904013 11.855473 8.746309 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875334 8.224130 7.968028 12.731898 9.097777 31 C 4.534172 6.862467 6.616147 11.492463 7.770219 32 H 6.775221 7.952563 7.069775 8.922595 7.168513 33 H 5.731831 7.624298 7.225367 11.305267 8.091918 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829048 2.741554 2.729861 4.583109 2.163347 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408586 40 H 3.784230 4.035143 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270167 9.754733 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786902 8.671807 13.628011 9.876387 44 H 3.380707 5.140475 5.009546 9.886028 6.131311 45 H 2.556096 3.926741 3.539920 8.133365 4.485716 46 H 2.767021 4.796522 4.187922 8.574009 5.084247 47 H 2.690502 4.482199 4.395348 9.435559 5.581938 48 H 3.436352 5.706919 5.403329 10.241738 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036859 9.077969 9.032040 7.923389 6.713096 27 C 8.699038 9.606433 9.360526 8.138312 7.054115 28 C 10.082298 10.989701 10.719050 9.474684 8.415073 29 C 10.847261 11.854341 11.709782 10.519751 9.378716 30 C 10.332475 11.439676 11.458105 10.362625 9.132404 31 C 8.979020 10.110191 10.190365 9.147522 7.885501 32 H 7.943631 8.395264 8.128072 7.365120 6.854939 33 H 9.105223 10.071969 10.136109 9.237155 8.178850 34 H 5.104341 5.999789 5.847218 4.730701 3.536784 35 H 6.804390 8.074366 8.403291 7.546325 6.171303 36 H 2.932222 4.252799 5.275671 5.288828 4.291811 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248782 9.041551 8.664540 7.390559 6.407682 42 H 11.924356 12.920346 12.746738 11.536013 10.416953 43 H 11.065010 12.224409 12.325614 11.275713 10.012782 44 H 7.095786 8.254526 8.567897 7.791599 6.555214 45 H 5.426033 6.526867 6.826049 6.107602 4.917594 46 H 6.441029 7.428549 7.307738 6.150725 4.920188 47 H 6.779453 7.936122 8.091526 7.126710 5.814421 48 H 7.832111 8.935128 8.935179 7.822337 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629881 5.619036 6.440038 7.202209 7.211405 33 H 3.172101 3.703078 4.116911 4.106684 3.623237 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033281 9.220301 37 H 8.340920 9.144492 10.515083 11.166591 10.527322 38 H 10.056268 10.630385 12.016005 12.851365 12.390590 39 H 8.145719 8.175655 9.457375 10.594648 10.579499 40 H 5.894212 6.118598 7.456584 8.468940 8.314561 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936606 4.994405 4.058954 45 H 3.462985 4.491011 5.717395 6.142306 5.437677 46 H 3.324188 3.653531 4.732294 5.436894 5.220207 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926551 4.232582 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474599 0.000000 33 H 3.117326 4.163051 0.000000 34 H 4.435089 5.036655 4.986995 0.000000 35 H 2.835091 7.123749 4.777165 3.475619 0.000000 36 H 7.860572 8.756949 8.545812 5.217595 5.207686 37 H 9.150190 8.398901 9.278517 5.632665 6.818052 38 H 11.044895 9.150091 10.910360 7.023259 8.942719 39 H 9.442000 7.419377 9.515405 5.019771 8.084184 40 H 7.127358 6.491153 7.595195 2.753114 5.630438 41 H 3.369629 5.282277 4.264300 3.172367 4.523660 42 H 3.390745 7.983836 4.873785 6.933488 6.066398 43 H 2.136478 7.999710 4.121409 6.557029 4.578821 44 H 2.812321 5.156042 2.675529 3.644545 2.557504 45 H 4.109068 4.601951 3.786086 2.558156 3.022579 46 H 4.247109 7.425420 6.268207 2.646998 3.063004 47 H 4.426437 8.600798 6.839907 3.875613 2.512435 48 H 3.062675 7.887856 5.748544 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312347 0.000000 38 H 4.712335 2.456641 0.000000 39 H 6.302769 4.960081 4.306718 0.000000 40 H 4.763963 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804967 10.087228 7.326283 5.427402 42 H 11.096039 12.249653 13.922744 11.569323 9.486845 43 H 9.734047 11.176874 13.144219 11.544622 9.236369 44 H 6.031438 7.107650 9.061850 8.306702 6.113754 45 H 4.832170 5.528362 7.345164 6.678928 4.606665 46 H 5.807451 6.876704 8.453539 6.377379 4.041528 47 H 5.372307 6.965122 8.864942 7.545340 5.158003 48 H 6.703056 8.112084 9.924219 8.087375 5.702730 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994785 4.537605 0.000000 45 H 4.566656 7.201652 6.089245 1.771889 0.000000 46 H 3.494570 6.391087 6.054793 4.766829 4.410026 47 H 4.896182 6.870494 5.981924 4.905971 4.824393 48 H 3.557189 5.128730 4.539438 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845347633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000023 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1775. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3144 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2421 1731. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000040 0.000000646 0.000000212 2 9 0.000000373 0.000001028 0.000000658 3 9 -0.000000336 0.000000409 -0.000000082 4 8 -0.000000135 -0.000000078 0.000000088 5 7 0.000000700 -0.000000074 0.000000527 6 7 0.000000587 -0.000000540 0.000000077 7 7 0.000001045 -0.000000371 0.000000508 8 7 -0.000000178 0.000000048 -0.000000081 9 7 -0.000000381 -0.000002020 -0.000001052 10 6 0.000000864 -0.000000706 0.000000354 11 6 0.000000769 -0.000000257 0.000000386 12 6 0.000000426 0.000000231 0.000000416 13 6 -0.000000006 0.000000241 0.000000115 14 6 -0.000000132 0.000000666 0.000000136 15 6 -0.000000581 0.000000779 -0.000000107 16 6 -0.000000149 0.000000453 0.000000098 17 6 -0.000000048 0.000000165 0.000000112 18 6 -0.000000128 -0.000000085 -0.000000212 19 6 -0.000000560 -0.000001562 -0.000001095 20 6 -0.000000204 -0.000000508 -0.000000363 21 6 -0.000000051 -0.000000708 -0.000000232 22 6 -0.000000079 -0.000001096 -0.000000516 23 6 -0.000000251 -0.000001305 -0.000000743 24 6 -0.000000406 -0.000001125 -0.000000601 25 6 -0.000000359 -0.000000710 -0.000000547 26 6 -0.000000047 0.000000562 0.000000145 27 6 -0.000000199 0.000000400 0.000000058 28 6 -0.000000180 0.000000570 0.000000108 29 6 -0.000000071 0.000000922 0.000000313 30 6 0.000000082 0.000001099 0.000000540 31 6 0.000000164 0.000000850 0.000000513 32 1 0.000000930 -0.000001031 0.000000213 33 1 0.000000855 0.000000220 0.000000641 34 1 -0.000000162 -0.000000057 -0.000000235 35 1 -0.000000002 0.000000868 0.000000337 36 1 -0.000000041 0.000000188 0.000000070 37 1 0.000000061 -0.000000535 -0.000000158 38 1 -0.000000046 -0.000001201 -0.000000537 39 1 -0.000000605 -0.000001244 -0.000000915 40 1 -0.000000469 -0.000000578 -0.000000556 41 1 -0.000000293 0.000000121 -0.000000164 42 1 -0.000000088 0.000001084 0.000000359 43 1 0.000000225 0.000001367 0.000000691 44 1 0.000000595 0.000000431 0.000000582 45 1 0.000000475 0.000000001 0.000000290 46 1 -0.000000710 0.000000518 -0.000000262 47 1 -0.000000695 0.000000981 -0.000000075 48 1 -0.000000598 0.000000941 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000585 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 0.000000042 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= -6.73D-11 DEPred=-1.11D-11 R= 6.06D+00 Trust test= 6.06D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-3.04431399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726748D-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 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 -0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00001 -0.00001 3.11677 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13262 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0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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 0.000022 0.000004 NO Predicted change in Energy=-1.105810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979012 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347511 -0.042773 4 8 0 1.083861 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940274 5.942254 7 7 0 2.684229 12.647492 4.567207 8 7 0 -0.489078 7.380167 6.492152 9 7 0 3.766020 4.200581 11.973165 10 6 0 3.039604 11.825013 5.587943 11 6 0 1.462986 12.228898 4.281317 12 6 0 -0.109882 10.438927 5.113590 13 6 0 -0.053387 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118755 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277626 8.053904 18 6 0 -0.863877 7.030633 7.772015 19 6 0 2.981159 4.682669 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363679 10.063707 22 6 0 0.820125 5.787962 10.913042 23 6 0 2.016451 5.274527 10.390344 24 6 0 2.266083 5.346436 9.012746 25 6 0 1.325731 5.921554 8.172210 26 6 0 0.070943 9.646302 2.730032 27 6 0 1.187490 9.285899 1.973622 28 6 0 1.301708 9.710966 0.658683 29 6 0 0.337322 10.494430 0.043741 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436209 2.099747 32 1 0 3.996161 11.881739 6.090282 33 1 0 0.807171 12.628760 3.520593 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211014 8.978552 4.143420 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020537 6.777228 10.485571 38 1 0 0.630991 5.740824 11.980029 39 1 0 3.191149 4.949461 8.608509 40 1 0 1.514318 5.970435 7.105667 41 1 0 1.960583 8.673584 2.420552 42 1 0 0.460202 10.807769 -0.986858 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941384 11.088191 4.835022 45 1 0 -0.252767 10.114985 6.145849 46 1 0 -0.488805 6.497082 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370870 7.426655 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446425 3.885975 5.610349 2.851490 0.000000 6 N 5.936382 5.187849 6.199053 3.087219 1.350480 7 N 7.632557 5.329543 5.677010 4.513084 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144105 9.012922 10.177774 10 C 7.217033 5.847251 6.185884 4.073113 2.083091 11 C 6.596618 4.021805 5.278183 3.824265 1.345771 12 C 4.088692 3.015635 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808964 5.597710 2.963037 5.059023 16 C 1.737351 4.233431 7.162257 2.933081 4.267824 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978235 9.177932 20 C 3.982950 7.642466 9.473314 4.750202 6.058731 21 C 4.699424 8.734051 10.830310 6.072831 7.052423 22 C 6.073968 9.959523 11.626018 6.959851 7.963184 23 C 6.764815 10.225824 11.206183 6.764761 8.010564 24 C 6.297196 9.316566 9.900825 5.608238 7.150701 25 C 4.981853 7.997113 8.964121 4.470308 6.127116 26 C 5.267684 2.375001 3.626988 2.359588 3.018943 27 C 6.424918 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035677 4.684277 29 C 7.843590 3.617407 2.352822 4.949387 5.156984 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687877 3.684021 32 H 8.004060 6.922259 6.827658 4.796023 3.125272 33 H 6.778793 3.415985 5.095983 4.316985 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246686 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361475 6.575294 7.302169 38 H 6.770360 10.821822 12.674760 7.980901 8.810995 39 H 7.122470 9.755545 9.738049 5.796380 7.478883 40 H 4.926281 7.377181 7.954331 3.623163 5.631065 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993739 6.126442 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151682 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188885 47 H 3.463755 4.389285 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443602 0.000000 9 N 9.191977 11.285778 7.632635 0.000000 10 C 1.321785 1.358185 5.746812 9.971494 0.000000 11 C 2.203600 1.322266 5.675256 11.354398 2.087132 12 C 2.434560 3.603242 3.376423 10.049544 3.473545 13 C 3.298539 4.421950 2.970838 10.012510 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944870 3.172309 10.365027 6.792024 16 C 4.715925 6.436303 1.304995 8.894184 5.989410 17 C 6.035487 8.042896 2.306719 7.760583 7.351289 18 C 5.249681 7.376243 1.378657 6.862566 6.556936 19 C 8.258410 10.409513 6.486788 1.163181 9.122546 20 C 5.640052 7.879827 2.462897 5.393198 6.865521 21 C 6.551574 8.803862 3.732643 4.832384 7.731843 22 C 7.276982 9.528781 4.877847 3.510261 8.350375 23 C 7.204006 9.418889 5.089921 2.592233 8.186499 24 C 6.382728 8.558218 4.252101 3.510965 7.368825 25 C 5.549511 7.751117 2.871180 4.833634 6.668330 26 C 4.025754 4.383106 4.427476 11.346585 4.661265 27 C 4.400404 4.501913 5.182645 11.510871 4.789650 28 C 5.486625 5.080464 6.532144 12.823989 5.638004 29 C 6.179200 5.532214 7.208577 13.916884 6.309593 30 C 5.919139 5.431492 6.690828 13.791373 6.212117 31 C 4.911357 4.876149 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367339 9.677885 1.081925 33 H 3.232455 2.149209 6.169129 12.297762 3.147015 34 H 3.259032 5.052394 1.909166 8.164061 4.405571 35 H 5.086670 6.132220 3.322114 10.948007 6.144753 36 H 6.905418 8.931124 3.350740 7.717315 8.204689 37 H 6.918029 9.122079 4.073497 5.635882 8.121062 38 H 8.106621 10.337688 5.835991 3.492965 9.147543 39 H 6.643654 8.709121 4.891970 3.494597 7.511325 40 H 5.140449 7.238478 2.525339 5.647573 6.237473 41 H 4.191287 4.574247 4.924601 10.701391 4.596538 42 H 7.127236 6.259275 8.281617 14.917961 7.135553 43 H 6.715956 6.098121 7.452817 14.705652 6.979616 44 H 3.262331 3.955783 4.086576 10.979613 4.118018 45 H 2.523949 4.187081 2.766766 9.224339 3.751688 46 H 5.647111 6.983147 2.990330 9.638427 6.682048 47 H 6.642247 7.932047 3.470389 10.546056 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391918 8.972302 8.928732 8.920191 9.263473 20 C 7.398474 5.368954 5.283192 4.933639 5.478399 21 C 8.385254 6.411809 6.528684 6.146396 6.769185 22 C 9.267077 7.491998 7.595347 7.344708 7.885268 23 C 9.273069 7.683518 7.629579 7.543540 7.934340 24 C 8.390451 6.839743 6.598440 6.599147 6.872937 25 C 7.412184 5.641169 5.343153 5.237149 5.562524 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750014 3.587764 2.534549 3.622800 3.664443 28 C 4.414689 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373486 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410023 2.664942 1.923682 2.471600 3.067170 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624463 6.564717 6.820900 6.312938 7.046937 38 H 10.102351 8.352786 8.556922 8.275477 8.863712 39 H 8.642994 7.296952 6.939627 7.074878 7.214821 40 H 6.866436 5.154979 4.627410 4.613629 4.791182 41 H 4.043552 3.828279 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099686 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732535 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944537 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366525 28 C 6.127007 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616149 11.492465 7.770222 32 H 6.775208 7.952546 7.069754 8.922561 7.168488 33 H 5.731833 7.624316 7.225373 11.305257 8.091919 34 H 2.424962 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675948 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671809 13.628013 9.876389 44 H 3.380717 5.140495 5.009562 9.886040 6.131326 45 H 2.556095 3.926749 3.539929 8.133378 4.485728 46 H 2.767021 4.796517 4.187920 8.574010 5.084246 47 H 2.690501 4.482192 4.395345 9.435558 5.581935 48 H 3.436352 5.706916 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713088 27 C 8.699050 9.606444 9.360529 8.138305 7.054107 28 C 10.082310 10.989712 10.719052 9.474678 8.415065 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439687 11.458108 10.362619 9.132397 31 C 8.979033 10.110203 10.190368 9.147515 7.885494 32 H 7.943629 8.395257 8.128040 7.365063 6.854883 33 H 9.105251 10.071990 10.136103 9.237122 8.178818 34 H 5.104351 5.999798 5.847220 4.730694 3.536774 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664542 7.390552 6.407673 42 H 11.924368 12.920357 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325617 11.275707 10.012775 44 H 7.095818 8.254555 8.567910 7.791596 6.555209 45 H 5.426064 6.526895 6.826062 6.107599 4.917587 46 H 6.441024 7.428545 7.307739 6.150732 4.920195 47 H 6.779442 7.936113 8.091525 7.126718 5.814430 48 H 7.832108 8.935126 8.935181 7.822341 6.540125 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619067 6.440078 7.202249 7.211437 33 H 3.172077 3.703037 4.116870 4.106656 3.623226 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340941 9.144512 10.515103 11.166611 10.527343 38 H 10.056285 10.630402 12.016022 12.851381 12.390607 39 H 8.145705 8.175640 9.457360 10.594634 10.579485 40 H 5.894193 6.118579 7.456566 8.468923 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653529 4.732292 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402895 48 H 2.666445 3.192164 3.926549 4.232580 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474622 0.000000 33 H 3.117319 4.163052 0.000000 34 H 4.435089 5.036646 4.986971 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860574 8.756930 8.545835 5.217595 5.207685 37 H 9.150212 8.398920 9.278570 5.632681 6.818060 38 H 11.044912 9.150100 10.910397 7.023272 8.942724 39 H 9.441986 7.419299 9.515350 5.019758 8.084180 40 H 7.127341 6.491076 7.595137 2.753089 5.630433 41 H 3.369629 5.282306 4.264255 3.172370 4.523660 42 H 3.390745 7.983879 4.873758 6.933489 6.066398 43 H 2.136478 7.999741 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675541 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022571 46 H 4.247107 7.425424 6.268186 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875614 2.512435 48 H 3.062673 7.887868 5.748528 3.742692 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312334 0.000000 38 H 4.712330 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087244 7.326268 5.427381 42 H 11.096039 12.249673 13.922761 11.569309 9.486828 43 H 9.734049 11.176895 13.144236 11.544609 9.236353 44 H 6.031458 7.107698 9.061889 8.306687 6.113733 45 H 4.832179 5.528407 7.345200 6.678915 4.606640 46 H 5.807445 6.876696 8.453532 6.377390 4.041543 47 H 5.372298 6.965105 8.864928 7.545355 5.158023 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994778 4.537598 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054791 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845114226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000023 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 3014 2546. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3135 1506. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000019 0.000000599 0.000000305 2 9 0.000000224 0.000001084 0.000000628 3 9 -0.000000407 0.000000434 -0.000000042 4 8 -0.000000092 0.000000029 -0.000000295 5 7 0.000000508 -0.000000153 0.000000149 6 7 0.000000854 -0.000000617 0.000000516 7 7 0.000000753 -0.000000621 0.000000450 8 7 -0.000000110 -0.000000011 -0.000000128 9 7 -0.000000423 -0.000001998 -0.000001095 10 6 0.000000860 -0.000000622 0.000000127 11 6 0.000001041 0.000000208 0.000000620 12 6 0.000000425 0.000000058 0.000000321 13 6 0.000000087 0.000000367 0.000000223 14 6 -0.000000166 0.000000562 0.000000144 15 6 -0.000000555 0.000000779 -0.000000017 16 6 -0.000000205 0.000000394 0.000000014 17 6 -0.000000045 0.000000238 -0.000000042 18 6 -0.000000222 -0.000000102 0.000000030 19 6 -0.000000420 -0.000001641 -0.000000974 20 6 -0.000000188 -0.000000486 -0.000000319 21 6 -0.000000076 -0.000000655 -0.000000385 22 6 -0.000000071 -0.000001072 -0.000000561 23 6 -0.000000318 -0.000001284 -0.000000663 24 6 -0.000000484 -0.000001100 -0.000000749 25 6 -0.000000379 -0.000000744 -0.000000531 26 6 0.000000042 0.000000511 0.000000328 27 6 -0.000000079 0.000000345 -0.000000021 28 6 -0.000000226 0.000000605 0.000000061 29 6 -0.000000044 0.000000921 0.000000394 30 6 0.000000176 0.000001065 0.000000464 31 6 0.000000082 0.000000967 0.000000349 32 1 0.000000894 -0.000001071 0.000000179 33 1 0.000000840 0.000000182 0.000000695 34 1 -0.000000154 -0.000000189 -0.000000054 35 1 -0.000000044 0.000000892 0.000000347 36 1 0.000000036 0.000000183 0.000000051 37 1 0.000000085 -0.000000490 -0.000000161 38 1 -0.000000028 -0.000001175 -0.000000507 39 1 -0.000000594 -0.000001285 -0.000000909 40 1 -0.000000495 -0.000000590 -0.000000585 41 1 -0.000000259 0.000000085 -0.000000111 42 1 -0.000000086 0.000001059 0.000000413 43 1 0.000000225 0.000001350 0.000000723 44 1 0.000000576 0.000000449 0.000000554 45 1 0.000000479 0.000000054 0.000000408 46 1 -0.000000697 0.000000526 -0.000000260 47 1 -0.000000707 0.000000975 -0.000000070 48 1 -0.000000595 0.000000983 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001998 RMS 0.000000588 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 0.000000051 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= 2.50D-11 DEPred=-1.11D-11 R=-2.26D+00 Trust test=-2.26D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-4.00314839D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 -0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 -0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11187 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 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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 0.000026 0.000004 NO Predicted change in Energy=-1.482619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979012 6.698544 2 9 0 -1.994851 10.816554 2.790161 3 9 0 2.389862 9.347522 -0.042763 4 8 0 1.083863 8.428603 4.478996 5 7 0 1.111215 11.213436 5.091373 6 7 0 2.123748 10.940271 5.942227 7 7 0 2.684195 12.647524 4.567204 8 7 0 -0.489079 7.380158 6.492149 9 7 0 3.766013 4.200573 11.973165 10 6 0 3.039600 11.825027 5.587916 11 6 0 1.462951 12.228923 4.281331 12 6 0 -0.109882 10.438918 5.113597 13 6 0 -0.053384 9.196317 4.181822 14 6 0 -1.352370 8.343987 4.379152 15 6 0 -1.368971 7.118749 3.455542 16 6 0 -1.474969 7.895316 5.809768 17 6 0 -2.183588 7.277628 8.053904 18 6 0 -0.863878 7.030630 7.772014 19 6 0 2.981153 4.682662 11.262832 20 6 0 0.123823 6.434239 8.682000 21 6 0 -0.110421 6.363713 10.063711 22 6 0 0.820139 5.787995 10.913047 23 6 0 2.016446 5.274522 10.390344 24 6 0 2.266062 5.346393 9.012741 25 6 0 1.325711 5.921514 8.172205 26 6 0 0.070948 9.646302 2.730036 27 6 0 1.187498 9.285903 1.973628 28 6 0 1.301720 9.710973 0.658690 29 6 0 0.337334 10.494437 0.043748 30 6 0 -0.781223 10.861125 0.785602 31 6 0 -0.893293 10.436209 2.099750 32 1 0 3.996167 11.881752 6.090235 33 1 0 0.807116 12.628794 3.520629 34 1 0 0.900370 7.982357 5.329518 35 1 0 -2.211012 8.978544 4.143415 36 1 0 -2.733784 7.069906 8.960448 37 1 0 -1.020506 6.777294 10.485577 38 1 0 0.631018 5.740887 11.980038 39 1 0 3.191114 4.949388 8.608501 40 1 0 1.514285 5.970367 7.105657 41 1 0 1.960591 8.673588 2.420559 42 1 0 0.460216 10.807779 -0.986850 43 1 0 -1.568145 11.472149 0.357355 44 1 0 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6.345598 9.526643 4.978047 5.926458 18 C 2.543279 6.358552 8.776420 4.073326 5.346278 19 C 8.189045 11.583238 12.244469 7.978233 9.177940 20 C 3.982949 7.642463 9.473312 4.750201 6.058736 21 C 4.699425 8.734037 10.830298 6.072819 7.052401 22 C 6.073969 9.959511 11.626007 6.959840 7.963167 23 C 6.764814 10.225822 11.206181 6.764760 8.010571 24 C 6.297194 9.316574 9.900834 5.608248 7.150734 25 C 4.981850 7.997122 8.964131 4.470322 6.127151 26 C 5.267682 2.375002 3.626988 2.359587 3.018937 27 C 6.424918 3.624496 2.348469 2.650014 3.666271 28 C 7.595265 4.078340 1.344689 4.035675 4.684267 29 C 7.843590 3.617407 2.352822 4.949385 5.156973 30 C 6.931104 2.343744 3.610120 4.799674 4.716472 31 C 5.610745 1.354533 4.068748 3.687877 3.684011 32 H 8.004074 6.922242 6.827606 4.796024 3.125272 33 H 6.778767 3.415965 5.096037 4.317020 2.136106 34 H 4.101051 4.781561 5.739657 0.977851 3.246697 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256434 10.606465 6.041846 6.850008 37 H 4.423625 8.745536 11.361454 6.575273 7.302125 38 H 6.770362 10.821804 12.674742 7.980884 8.810964 39 H 7.122467 9.755560 9.738067 5.796400 7.478935 40 H 4.926277 7.377200 7.954352 3.623194 5.631126 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877061 4.504802 2.597534 5.993737 6.126430 43 H 7.373267 2.555470 4.509984 5.769250 5.445808 44 H 4.151660 2.316261 6.157924 3.361807 2.072339 45 H 3.496622 3.845490 6.772844 2.721914 2.044255 46 H 4.208796 4.651898 5.471658 2.629841 5.188887 47 H 3.463764 4.389287 6.573073 3.945368 5.962499 48 H 4.611299 3.468073 4.882078 3.364855 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450133 6.443619 0.000000 9 N 9.191996 11.285813 7.632634 0.000000 10 C 1.321785 1.358185 5.746832 9.971529 0.000000 11 C 2.203600 1.322266 5.675268 11.354418 2.087131 12 C 2.434561 3.603242 3.376420 10.049537 3.473545 13 C 3.298531 4.421956 2.970837 10.012506 4.295785 14 C 4.611647 5.903359 2.477700 10.051605 5.733075 15 C 5.743407 6.944876 3.172307 10.365024 6.792023 16 C 4.715937 6.436310 1.304995 8.894183 5.989423 17 C 6.035502 8.042896 2.306719 7.760582 7.351302 18 C 5.249697 7.376254 1.378657 6.862565 6.556956 19 C 8.258429 10.409546 6.486787 1.163181 9.122580 20 C 5.640069 7.879846 2.462896 5.393197 6.865546 21 C 6.551567 8.803849 3.732639 4.832384 7.731839 22 C 7.276977 9.528776 4.877845 3.510261 8.350377 23 C 7.204025 9.418918 5.089920 2.592233 8.186531 24 C 6.382772 8.558279 4.252103 3.510965 7.368886 25 C 5.549558 7.751176 2.871183 4.833633 6.668391 26 C 4.025732 4.383102 4.427475 11.346582 4.661247 27 C 4.400373 4.501915 5.182645 11.510868 4.789626 28 C 5.486590 5.080457 6.532144 12.823985 5.637971 29 C 6.179167 5.532196 7.208577 13.916881 6.309557 30 C 5.919114 5.431469 6.690827 13.791370 6.212086 31 C 4.911338 4.876132 5.366191 12.572852 5.437257 32 H 2.101011 2.151116 6.367363 9.677931 1.081925 33 H 3.232455 2.149208 6.169136 12.297778 3.147015 34 H 3.259037 5.052419 1.909168 8.164058 4.405586 35 H 5.086673 6.132215 3.322114 10.948005 6.144752 36 H 6.905433 8.931121 3.350740 7.717312 8.204701 37 H 6.918001 9.122037 4.073491 5.635883 8.121032 38 H 8.106602 10.337663 5.835987 3.492965 9.147527 39 H 6.643716 8.709210 4.891973 3.494596 7.511412 40 H 5.140522 7.238567 2.525345 5.647573 6.237561 41 H 4.191256 4.574260 4.924601 10.701388 4.596519 42 H 7.127202 6.259254 8.281617 14.917958 7.135514 43 H 6.715934 6.098092 7.452817 14.705649 6.979585 44 H 3.262335 3.955777 4.086565 10.979601 4.118018 45 H 2.523957 4.187081 2.766763 9.224325 3.751694 46 H 5.647105 6.983160 2.990327 9.638423 6.682049 47 H 6.642247 7.932052 3.470387 10.546053 7.752099 48 H 6.087266 6.954636 4.179376 11.327149 6.993951 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392031 1.554173 0.000000 14 C 4.798784 2.543996 1.566132 0.000000 15 C 5.900474 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969516 2.522640 1.504326 2.481265 17 C 7.214214 4.789511 4.817899 3.915590 4.672663 18 C 6.679914 4.387723 4.270430 3.670836 4.346816 19 C 10.391937 8.972294 8.928728 8.920189 9.263470 20 C 7.398481 5.368945 5.283188 4.933638 5.478399 21 C 8.385232 6.411780 6.528669 6.146391 6.769190 22 C 9.267061 7.491972 7.595333 7.344703 7.885271 23 C 9.273085 7.683510 7.629576 7.543538 7.934338 24 C 8.390497 6.839754 6.598448 6.599148 6.872930 25 C 7.412230 5.641183 5.343163 5.237150 5.562517 26 C 3.318753 2.518393 1.525001 2.538000 2.998041 27 C 3.750032 3.587763 2.534549 3.622800 3.664445 28 C 4.414702 4.729557 3.809677 4.770187 4.655598 29 C 4.715143 5.089838 4.354474 5.125941 5.093828 30 C 4.373479 4.400057 3.851707 4.424455 4.634588 31 C 3.677636 3.114002 2.564723 3.127909 3.615243 32 H 3.132067 4.460407 5.220390 6.637050 7.642808 33 H 1.081057 2.859019 3.599936 4.874424 5.924541 34 H 4.410048 2.664943 1.923682 2.471601 3.067168 35 H 4.907340 2.736547 2.168930 1.093389 2.154307 36 H 8.131555 5.747466 5.877196 4.951753 5.671781 37 H 8.624412 6.564670 6.820874 6.312930 7.046944 38 H 10.102317 8.352750 8.556902 8.275471 8.863718 39 H 8.643065 7.296976 6.939644 7.074881 7.214811 40 H 6.866511 5.155014 4.627435 4.613634 4.791168 41 H 4.043579 3.828276 2.726058 3.862698 3.817682 42 H 5.547870 6.138120 5.438361 6.176546 6.057203 43 H 5.015759 5.080938 4.701113 5.099687 5.347011 44 H 2.718226 1.091119 2.189606 2.811992 4.224000 45 H 3.299833 1.091289 2.177408 2.732540 4.178645 46 H 6.089407 4.226981 2.788241 2.170327 1.092454 47 H 6.849592 4.710798 3.515027 2.171380 1.092991 48 H 5.882600 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944534 3.764649 2.452510 2.425280 25 C 4.161828 3.764070 2.486884 3.718496 1.402609 26 C 3.865302 6.247970 5.756490 10.291531 6.763581 27 C 4.872210 7.236515 6.551006 10.521233 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746310 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875334 8.224129 7.968028 12.731898 9.097777 31 C 4.534172 6.862466 6.616147 11.492462 7.770219 32 H 6.775224 7.952568 7.069781 8.922607 7.168521 33 H 5.731830 7.624295 7.225367 11.305271 8.091919 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829047 2.741555 2.729861 4.583109 2.163347 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187384 5.883511 4.634031 2.675948 3.408585 40 H 3.784230 4.035142 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270168 9.754733 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786902 8.671807 13.628010 9.876387 44 H 3.380704 5.140472 5.009543 9.886027 6.131309 45 H 2.556096 3.926739 3.539919 8.133365 4.485716 46 H 2.767021 4.796522 4.187921 8.574007 5.084246 47 H 2.690502 4.482200 4.395349 9.435557 5.581937 48 H 3.436352 5.706920 5.403329 10.241736 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036857 9.077967 9.032040 7.923391 6.713098 27 C 8.699036 9.606432 9.360526 8.138314 7.054118 28 C 10.082297 10.989700 10.719050 9.474686 8.415075 29 C 10.847259 11.854340 11.709782 10.519752 9.378717 30 C 10.332473 11.439675 11.458105 10.362627 9.132406 31 C 8.979019 10.110190 10.190365 9.147523 7.885503 32 H 7.943635 8.395269 8.128083 7.365135 6.854953 33 H 9.105220 10.071968 10.136113 9.237163 8.178857 34 H 5.104340 5.999788 5.847218 4.730702 3.536786 35 H 6.804390 8.074366 8.403291 7.546326 6.171303 36 H 2.932223 4.252800 5.275671 5.288827 4.291811 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248781 9.041550 8.664540 7.390561 6.407684 42 H 11.924355 12.920345 12.746738 11.536014 10.416955 43 H 11.065009 12.224407 12.325614 11.275714 10.012784 44 H 7.095781 8.254522 8.567896 7.791601 6.555216 45 H 5.426030 6.526864 6.826048 6.107604 4.917596 46 H 6.441029 7.428549 7.307737 6.150723 4.920186 47 H 6.779454 7.936123 8.091524 7.126707 5.814418 48 H 7.832111 8.935127 8.935178 7.822335 6.540119 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629878 5.619032 6.440032 7.202202 7.211399 33 H 3.172104 3.703084 4.116917 4.106687 3.623237 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302217 8.312807 9.601027 10.033281 9.220301 37 H 8.340917 9.144489 10.515080 11.166588 10.527319 38 H 10.056266 10.630383 12.016003 12.851362 12.390588 39 H 8.145722 8.175658 9.457378 10.594651 10.579501 40 H 5.894216 6.118602 7.456588 8.468943 8.314564 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995999 4.936607 4.994407 4.058955 45 H 3.462985 4.491011 5.717394 6.142306 5.437678 46 H 3.324188 3.653532 4.732295 5.436895 5.220208 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926551 4.232583 3.843514 31 32 33 34 35 31 C 0.000000 32 H 6.474595 0.000000 33 H 3.117325 4.163051 0.000000 34 H 4.435090 5.036659 4.986999 0.000000 35 H 2.835090 7.123749 4.777163 3.475619 0.000000 36 H 7.860571 8.756953 8.545808 5.217595 5.207686 37 H 9.150188 8.398901 9.278510 5.632663 6.818051 38 H 11.044893 9.150094 10.910356 7.023258 8.942718 39 H 9.442003 7.419396 9.515417 5.019774 8.084185 40 H 7.127361 6.491171 7.595207 2.753119 5.630439 41 H 3.369630 5.282274 4.264308 3.172367 4.523660 42 H 3.390745 7.983828 4.873788 6.933488 6.066398 43 H 2.136478 7.999704 4.121407 6.557029 4.578820 44 H 2.812322 5.156042 2.675527 3.644545 2.557503 45 H 4.109069 4.601952 3.786086 2.558156 3.022581 46 H 4.247110 7.425421 6.268211 2.646997 3.063004 47 H 4.426438 8.600799 6.839908 3.875612 2.512435 48 H 3.062676 7.887855 5.748546 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312350 0.000000 38 H 4.712336 2.456641 0.000000 39 H 6.302768 4.960081 4.306718 0.000000 40 H 4.763962 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804964 10.087226 7.326287 5.427406 42 H 11.096038 12.249650 13.922742 11.569326 9.486848 43 H 9.734047 11.176871 13.144217 11.544625 9.236372 44 H 6.031434 7.107643 9.061845 8.306705 6.113758 45 H 4.832169 5.528356 7.345159 6.678932 4.606670 46 H 5.807451 6.876704 8.453539 6.377376 4.041524 47 H 5.372308 6.965125 8.864943 7.545336 5.157998 48 H 6.703057 8.112085 9.924218 8.087372 5.702727 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481231 5.994787 4.537606 0.000000 45 H 4.566655 7.201653 6.089245 1.771889 0.000000 46 H 3.494570 6.391088 6.054793 4.766829 4.410026 47 H 4.896183 6.870495 5.981924 4.905970 4.824394 48 H 3.557189 5.128731 4.539439 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844755136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000025 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2749. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2752 2735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2775. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3052 2484. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000038 0.000000652 0.000000203 2 9 0.000000395 0.000001020 0.000000646 3 9 -0.000000319 0.000000404 -0.000000096 4 8 -0.000000140 -0.000000073 0.000000108 5 7 0.000000694 -0.000000098 0.000000578 6 7 0.000000557 -0.000000503 0.000000009 7 7 0.000001124 -0.000000339 0.000000532 8 7 -0.000000194 0.000000069 -0.000000109 9 7 -0.000000398 -0.000002008 -0.000001068 10 6 0.000000859 -0.000000727 0.000000378 11 6 0.000000709 -0.000000326 0.000000377 12 6 0.000000450 0.000000265 0.000000422 13 6 -0.000000021 0.000000258 0.000000098 14 6 -0.000000140 0.000000671 0.000000142 15 6 -0.000000587 0.000000774 -0.000000113 16 6 -0.000000131 0.000000432 0.000000143 17 6 -0.000000061 0.000000167 0.000000114 18 6 -0.000000101 -0.000000083 -0.000000257 19 6 -0.000000467 -0.000001620 -0.000001010 20 6 -0.000000206 -0.000000505 -0.000000373 21 6 -0.000000076 -0.000000702 -0.000000215 22 6 -0.000000143 -0.000001066 -0.000000495 23 6 -0.000000247 -0.000001307 -0.000000747 24 6 -0.000000402 -0.000001116 -0.000000668 25 6 -0.000000352 -0.000000703 -0.000000582 26 6 -0.000000043 0.000000562 0.000000112 27 6 -0.000000239 0.000000410 0.000000096 28 6 -0.000000166 0.000000555 0.000000130 29 6 -0.000000075 0.000000927 0.000000294 30 6 0.000000056 0.000001104 0.000000564 31 6 0.000000186 0.000000825 0.000000550 32 1 0.000000939 -0.000001027 0.000000220 33 1 0.000000839 0.000000234 0.000000617 34 1 -0.000000154 -0.000000058 -0.000000244 35 1 0.000000007 0.000000859 0.000000340 36 1 -0.000000054 0.000000188 0.000000086 37 1 0.000000062 -0.000000541 -0.000000161 38 1 -0.000000053 -0.000001203 -0.000000524 39 1 -0.000000594 -0.000001245 -0.000000922 40 1 -0.000000471 -0.000000576 -0.000000541 41 1 -0.000000299 0.000000126 -0.000000169 42 1 -0.000000087 0.000001089 0.000000344 43 1 0.000000221 0.000001372 0.000000685 44 1 0.000000605 0.000000423 0.000000593 45 1 0.000000484 0.000000006 0.000000263 46 1 -0.000000715 0.000000520 -0.000000263 47 1 -0.000000692 0.000000979 -0.000000079 48 1 -0.000000598 0.000000935 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 RMS 0.000000586 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 0.000000048 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=-1.48D-11 R= 9.82D-01 Trust test= 9.82D-01 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-4.02130124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726749D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 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2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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 0.000026 0.000004 NO Predicted change in Energy=-1.575637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979012 6.698546 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347510 -0.042773 4 8 0 1.083860 8.428610 4.478997 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123734 10.940275 5.942255 7 7 0 2.684230 12.647492 4.567206 8 7 0 -0.489078 7.380168 6.492153 9 7 0 3.766020 4.200581 11.973164 10 6 0 3.039604 11.825014 5.587944 11 6 0 1.462987 12.228897 4.281316 12 6 0 -0.109883 10.438927 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118755 3.455546 16 6 0 -1.474969 7.895325 5.809772 17 6 0 -2.183589 7.277626 8.053905 18 6 0 -0.863877 7.030634 7.772015 19 6 0 2.981159 4.682669 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363677 10.063707 22 6 0 0.820124 5.787961 10.913042 23 6 0 2.016451 5.274527 10.390344 24 6 0 2.266083 5.346437 9.012746 25 6 0 1.325731 5.921555 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187490 9.285899 1.973622 28 6 0 1.301708 9.710966 0.658682 29 6 0 0.337322 10.494430 0.043740 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436209 2.099747 32 1 0 3.996160 11.881739 6.090283 33 1 0 0.807172 12.628759 3.520591 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069902 8.960447 37 1 0 -1.020538 6.777226 10.485571 38 1 0 0.630990 5.740822 11.980029 39 1 0 3.191150 4.949462 8.608509 40 1 0 1.514319 5.970437 7.105667 41 1 0 1.960583 8.673584 2.420552 42 1 0 0.460201 10.807768 -0.986858 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941385 11.088191 4.835021 45 1 0 -0.252768 10.114986 6.145849 46 1 0 -0.488805 6.497082 3.635191 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370870 7.426655 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446425 3.885975 5.610349 2.851490 0.000000 6 N 5.936381 5.187849 6.199054 3.087219 1.350480 7 N 7.632557 5.329544 5.677010 4.513084 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177775 10 C 7.217033 5.847251 6.185885 4.073114 2.083092 11 C 6.596618 4.021805 5.278182 3.824264 1.345771 12 C 4.088691 3.015634 5.833346 2.422624 1.446184 13 C 4.036796 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808964 5.597710 2.963038 5.059023 16 C 1.737351 4.233431 7.162257 2.933081 4.267824 17 C 1.714705 6.345602 9.526643 4.978048 5.926461 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189045 11.583240 12.244471 7.978234 9.177932 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734052 10.830310 6.072832 7.052424 22 C 6.073968 9.959524 11.626018 6.959851 7.963185 23 C 6.764815 10.225824 11.206183 6.764761 8.010564 24 C 6.297196 9.316566 9.900824 5.608237 7.150700 25 C 4.981853 7.997112 8.964120 4.470308 6.127115 26 C 5.267684 2.375001 3.626988 2.359588 3.018943 27 C 6.424918 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035678 4.684277 29 C 7.843590 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687878 3.684021 32 H 8.004059 6.922260 6.827659 4.796023 3.125272 33 H 6.778793 3.415985 5.095981 4.316983 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246686 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850012 37 H 4.423624 8.745562 11.361475 6.575295 7.302171 38 H 6.770360 10.821823 12.674760 7.980901 8.810997 39 H 7.122470 9.755544 9.738048 5.796379 7.478882 40 H 4.926281 7.377180 7.954329 3.623162 5.631063 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151682 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188885 47 H 3.463755 4.389285 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191977 11.285778 7.632635 0.000000 10 C 1.321785 1.358185 5.746812 9.971494 0.000000 11 C 2.203600 1.322266 5.675256 11.354398 2.087132 12 C 2.434560 3.603242 3.376423 10.049544 3.473545 13 C 3.298539 4.421950 2.970838 10.012510 4.295789 14 C 4.611646 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944870 3.172309 10.365027 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989410 17 C 6.035486 8.042896 2.306719 7.760583 7.351288 18 C 5.249680 7.376243 1.378657 6.862565 6.556936 19 C 8.258410 10.409513 6.486788 1.163181 9.122546 20 C 5.640052 7.879827 2.462897 5.393198 6.865521 21 C 6.551575 8.803863 3.732643 4.832384 7.731844 22 C 7.276982 9.528782 4.877848 3.510261 8.350375 23 C 7.204006 9.418889 5.089921 2.592233 8.186499 24 C 6.382727 8.558217 4.252101 3.510965 7.368824 25 C 5.549510 7.751115 2.871180 4.833634 6.668329 26 C 4.025754 4.383106 4.427476 11.346584 4.661266 27 C 4.400405 4.501913 5.182645 11.510870 4.789651 28 C 5.486626 5.080464 6.532144 12.823988 5.638005 29 C 6.179201 5.532214 7.208577 13.916884 6.309594 30 C 5.919140 5.431493 6.690828 13.791373 6.212118 31 C 4.911358 4.876149 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367339 9.677885 1.081925 33 H 3.232455 2.149209 6.169129 12.297762 3.147015 34 H 3.259033 5.052394 1.909166 8.164060 4.405571 35 H 5.086670 6.132220 3.322115 10.948007 6.144753 36 H 6.905417 8.931124 3.350740 7.717315 8.204688 37 H 6.918031 9.122081 4.073497 5.635882 8.121063 38 H 8.106622 10.337689 5.835991 3.492965 9.147544 39 H 6.643653 8.709119 4.891970 3.494597 7.511324 40 H 5.140448 7.238476 2.525339 5.647573 6.237471 41 H 4.191289 4.574247 4.924601 10.701391 4.596539 42 H 7.127237 6.259275 8.281617 14.917961 7.135554 43 H 6.715957 6.098121 7.452817 14.705652 6.979617 44 H 3.262330 3.955783 4.086576 10.979614 4.118018 45 H 2.523948 4.187081 2.766767 9.224340 3.751688 46 H 5.647112 6.983147 2.990330 9.638426 6.682048 47 H 6.642247 7.932047 3.470388 10.546055 7.752097 48 H 6.087278 6.954634 4.179378 11.327152 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391918 8.972302 8.928732 8.920190 9.263472 20 C 7.398474 5.368955 5.283192 4.933639 5.478399 21 C 8.385256 6.411811 6.528685 6.146397 6.769185 22 C 9.267078 7.491999 7.595347 7.344708 7.885267 23 C 9.273069 7.683518 7.629579 7.543540 7.934339 24 C 8.390450 6.839743 6.598440 6.599147 6.872937 25 C 7.412183 5.641169 5.343153 5.237148 5.562524 26 C 3.318745 2.518393 1.525001 2.537999 2.998039 27 C 3.750013 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715140 5.089838 4.354474 5.125940 5.093825 30 C 4.373486 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859021 3.599918 4.874420 5.924525 34 H 4.410022 2.664943 1.923682 2.471600 3.067170 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671775 37 H 8.624465 6.564718 6.820901 6.312939 7.046936 38 H 10.102352 8.352788 8.556922 8.275477 8.863712 39 H 8.642993 7.296951 6.939627 7.074877 7.214821 40 H 6.866434 5.154978 4.627410 4.613628 4.791182 41 H 4.043551 3.828279 2.726059 3.862697 3.817680 42 H 5.547869 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732535 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718496 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127007 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616150 11.492465 7.770222 32 H 6.775208 7.952545 7.069753 8.922561 7.168487 33 H 5.731834 7.624317 7.225373 11.305257 8.091919 34 H 2.424962 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675948 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270168 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876390 44 H 3.380717 5.140495 5.009562 9.886041 6.131327 45 H 2.556095 3.926749 3.539929 8.133379 4.485729 46 H 2.767021 4.796517 4.187920 8.574010 5.084246 47 H 2.690501 4.482192 4.395345 9.435558 5.581935 48 H 3.436352 5.706916 5.403328 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077981 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360529 8.138304 7.054107 28 C 10.082310 10.989713 10.719052 9.474677 8.415064 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439688 11.458108 10.362618 9.132397 31 C 8.979034 10.110203 10.190368 9.147515 7.885493 32 H 7.943629 8.395257 8.128040 7.365062 6.854882 33 H 9.105252 10.071992 10.136103 9.237121 8.178817 34 H 5.104352 5.999798 5.847220 4.730693 3.536773 35 H 6.804395 8.074371 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664542 7.390552 6.407673 42 H 11.924369 12.920358 12.746741 11.536006 10.416946 43 H 11.065023 12.224421 12.325617 11.275706 10.012775 44 H 7.095820 8.254556 8.567911 7.791597 6.555209 45 H 5.426065 6.526896 6.826063 6.107599 4.917587 46 H 6.441023 7.428544 7.307739 6.150731 4.920195 47 H 6.779441 7.936113 8.091525 7.126718 5.814431 48 H 7.832108 8.935125 8.935180 7.822341 6.540125 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629903 5.619068 6.440079 7.202250 7.211438 33 H 3.172076 3.703035 4.116868 4.106655 3.623225 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340942 9.144513 10.515103 11.166612 10.527344 38 H 10.056285 10.630402 12.016022 12.851382 12.390607 39 H 8.145704 8.175639 9.457359 10.594633 10.579484 40 H 5.894192 6.118578 7.456565 8.468922 8.314543 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653529 4.732292 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402895 48 H 2.666445 3.192164 3.926549 4.232580 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474623 0.000000 33 H 3.117318 4.163052 0.000000 34 H 4.435089 5.036646 4.986970 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860574 8.756929 8.545836 5.217595 5.207685 37 H 9.150213 8.398921 9.278572 5.632682 6.818061 38 H 11.044912 9.150100 10.910398 7.023273 8.942725 39 H 9.441986 7.419297 9.515348 5.019757 8.084180 40 H 7.127340 6.491074 7.595135 2.753088 5.630433 41 H 3.369629 5.282307 4.264253 3.172370 4.523660 42 H 3.390745 7.983881 4.873756 6.933489 6.066398 43 H 2.136478 7.999742 4.121409 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644547 2.557508 45 H 4.109064 4.601945 3.786094 2.558159 3.022571 46 H 4.247108 7.425424 6.268185 2.647002 3.063004 47 H 4.426436 8.600799 6.839899 3.875614 2.512435 48 H 3.062673 7.887869 5.748527 3.742692 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763973 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087245 7.326267 5.427380 42 H 11.096039 12.249673 13.922761 11.569309 9.486828 43 H 9.734049 11.176896 13.144237 11.544609 9.236353 44 H 6.031459 7.107700 9.061890 8.306687 6.113732 45 H 4.832179 5.528408 7.345202 6.678914 4.606640 46 H 5.807445 6.876695 8.453532 6.377389 4.041543 47 H 5.372298 6.965104 8.864927 7.545355 5.158023 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994778 4.537598 0.000000 45 H 4.566661 7.201651 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054791 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845156821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000026 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3148 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2103 285. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000079 0.000000622 0.000000263 2 9 0.000000237 0.000001082 0.000000610 3 9 -0.000000388 0.000000430 -0.000000064 4 8 -0.000000142 0.000000040 -0.000000284 5 7 0.000000725 -0.000000113 0.000000192 6 7 0.000000692 -0.000000530 0.000000371 7 7 0.000000793 -0.000000432 0.000000252 8 7 -0.000000245 0.000000021 -0.000000117 9 7 -0.000000459 -0.000001978 -0.000001128 10 6 0.000000827 -0.000000859 0.000000346 11 6 0.000000813 0.000000035 0.000000699 12 6 0.000000509 0.000000103 0.000000341 13 6 0.000000099 0.000000408 0.000000185 14 6 -0.000000187 0.000000563 0.000000160 15 6 -0.000000546 0.000000786 -0.000000019 16 6 -0.000000067 0.000000345 0.000000054 17 6 -0.000000028 0.000000227 -0.000000009 18 6 -0.000000113 -0.000000102 -0.000000059 19 6 -0.000000300 -0.000001713 -0.000000866 20 6 -0.000000202 -0.000000484 -0.000000323 21 6 -0.000000065 -0.000000658 -0.000000411 22 6 -0.000000098 -0.000001063 -0.000000554 23 6 -0.000000386 -0.000001244 -0.000000714 24 6 -0.000000503 -0.000001080 -0.000000805 25 6 -0.000000394 -0.000000741 -0.000000515 26 6 0.000000063 0.000000501 0.000000310 27 6 -0.000000149 0.000000363 0.000000036 28 6 -0.000000205 0.000000577 0.000000098 29 6 -0.000000040 0.000000939 0.000000350 30 6 0.000000128 0.000001080 0.000000498 31 6 0.000000130 0.000000919 0.000000396 32 1 0.000000955 -0.000001036 0.000000186 33 1 0.000000887 0.000000190 0.000000702 34 1 -0.000000136 -0.000000187 -0.000000066 35 1 -0.000000040 0.000000882 0.000000347 36 1 0.000000018 0.000000171 0.000000081 37 1 0.000000074 -0.000000495 -0.000000156 38 1 -0.000000026 -0.000001189 -0.000000498 39 1 -0.000000579 -0.000001282 -0.000000899 40 1 -0.000000492 -0.000000582 -0.000000572 41 1 -0.000000259 0.000000092 -0.000000126 42 1 -0.000000083 0.000001060 0.000000401 43 1 0.000000223 0.000001353 0.000000714 44 1 0.000000580 0.000000435 0.000000561 45 1 0.000000472 0.000000072 0.000000372 46 1 -0.000000706 0.000000529 -0.000000264 47 1 -0.000000712 0.000000967 -0.000000072 48 1 -0.000000597 0.000000976 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001978 RMS 0.000000586 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 0.000000040 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= 3.55D-11 DEPred=-1.58D-11 R=-2.25D+00 Trust test=-2.25D+00 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.38006368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 -0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24922 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 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-0.00238 D11 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D12 -3.11409 0.00000 0.00000 0.00000 0.00000 -3.11409 D13 0.03886 -0.00000 0.00000 -0.00000 -0.00000 0.03886 D14 -1.55659 0.00000 0.00000 0.00001 0.00001 -1.55657 D15 2.58037 0.00000 0.00000 0.00002 0.00002 2.58039 D16 0.54177 0.00000 0.00000 0.00002 0.00002 0.54179 D17 1.55216 0.00000 0.00000 0.00002 0.00002 1.55218 D18 -0.59406 0.00000 0.00000 0.00002 0.00002 -0.59404 D19 -2.63266 0.00000 0.00000 0.00002 0.00002 -2.63264 D20 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 D25 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 -0.00000 0.00000 -0.00000 -0.00000 -3.12397 D28 0.01389 0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92766 -0.00000 0.00000 0.00001 0.00001 0.92767 D31 3.04235 0.00000 0.00000 0.00001 0.00001 3.04236 D32 -1.12671 0.00000 0.00000 0.00001 0.00001 -1.12670 D33 3.05632 -0.00000 0.00000 0.00001 0.00001 3.05633 D34 -1.11218 0.00000 0.00000 0.00001 0.00001 -1.11217 D35 1.00195 0.00000 0.00000 0.00001 0.00001 1.00195 D36 -1.13999 -0.00000 0.00000 0.00001 0.00001 -1.13998 D37 0.97470 0.00000 0.00000 0.00001 0.00001 0.97471 D38 3.08883 0.00000 0.00000 0.00001 0.00001 3.08884 D39 -1.05738 0.00000 0.00000 0.00000 0.00000 -1.05738 D40 1.07234 0.00000 0.00000 0.00000 0.00000 1.07234 D41 3.13638 0.00000 0.00000 0.00000 0.00000 3.13638 D42 3.11621 0.00000 0.00000 0.00000 0.00000 3.11621 D43 -1.03726 0.00000 0.00000 0.00000 0.00000 -1.03726 D44 1.02678 0.00000 0.00000 0.00000 0.00000 1.02678 D45 1.00880 -0.00000 0.00000 0.00000 0.00000 1.00881 D46 3.13852 -0.00000 0.00000 0.00000 0.00000 3.13852 D47 -1.08062 -0.00000 0.00000 0.00000 0.00000 -1.08062 D48 -0.01116 -0.00000 0.00000 -0.00000 -0.00000 -0.01117 D49 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D50 2.07121 -0.00000 0.00000 -0.00000 -0.00000 2.07121 D51 -1.05718 -0.00000 0.00000 -0.00000 -0.00000 -1.05718 D52 -2.10988 -0.00000 0.00000 -0.00000 -0.00000 -2.10988 D53 1.04491 -0.00000 0.00000 -0.00000 -0.00000 1.04491 D54 1.00813 -0.00000 0.00000 -0.00000 -0.00000 1.00813 D55 3.10308 0.00000 0.00000 -0.00000 -0.00000 3.10308 D56 -1.09004 -0.00000 0.00000 -0.00000 -0.00000 -1.09005 D57 -1.13159 -0.00000 0.00000 0.00000 0.00000 -1.13159 D58 0.96336 -0.00000 0.00000 0.00000 0.00000 0.96336 D59 3.05342 -0.00000 0.00000 0.00000 0.00000 3.05342 D60 3.08706 -0.00000 0.00000 -0.00000 -0.00000 3.08706 D61 -1.10117 0.00000 0.00000 -0.00000 -0.00000 -1.10117 D62 0.98889 0.00000 0.00000 -0.00000 -0.00000 0.98889 D63 2.36256 -0.00000 0.00000 -0.00000 -0.00000 2.36256 D64 -0.80744 -0.00000 0.00000 -0.00000 -0.00000 -0.80745 D65 -1.76949 -0.00000 0.00000 -0.00001 -0.00001 -1.76950 D66 1.34369 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-0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.786810D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979011 6.698544 2 9 0 -1.994852 10.816556 2.790160 3 9 0 2.389858 9.347517 -0.042765 4 8 0 1.083862 8.428605 4.478996 5 7 0 1.111217 11.213436 5.091373 6 7 0 2.123745 10.940272 5.942234 7 7 0 2.684205 12.647514 4.567203 8 7 0 -0.489079 7.380161 6.492151 9 7 0 3.766015 4.200576 11.973165 10 6 0 3.039602 11.825023 5.587922 11 6 0 1.462961 12.228916 4.281327 12 6 0 -0.109881 10.438920 5.113595 13 6 0 -0.053386 9.196319 4.181822 14 6 0 -1.352371 8.343990 4.379154 15 6 0 -1.368974 7.118752 3.455543 16 6 0 -1.474969 7.895319 5.809770 17 6 0 -2.183589 7.277627 8.053905 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981155 4.682664 11.262831 20 6 0 0.123824 6.434240 8.682000 21 6 0 -0.110427 6.363700 10.063709 22 6 0 0.820133 5.787983 10.913045 23 6 0 2.016448 5.274523 10.390344 24 6 0 2.266069 5.346409 9.012742 25 6 0 1.325718 5.921528 8.172207 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187495 9.285901 1.973627 28 6 0 1.301717 9.710970 0.658689 29 6 0 0.337331 10.494435 0.043746 30 6 0 -0.781225 10.861124 0.785600 31 6 0 -0.893294 10.436209 2.099749 32 1 0 3.996166 11.881748 6.090246 33 1 0 0.807131 12.628784 3.520619 34 1 0 0.900369 7.982359 5.329519 35 1 0 -2.211013 8.978547 4.143418 36 1 0 -2.733785 7.069904 8.960448 37 1 0 -1.020518 6.777270 10.485575 38 1 0 0.631008 5.740864 11.980034 39 1 0 3.191127 4.949415 8.608504 40 1 0 1.514297 5.970392 7.105661 41 1 0 1.960588 8.673586 2.420558 42 1 0 0.460212 10.807775 -0.986852 43 1 0 -1.568147 11.472149 0.357354 44 1 0 -0.941389 11.088180 4.835032 45 1 0 -0.252759 10.114977 6.145854 46 1 0 -0.488800 6.497079 3.635189 47 1 0 -2.263933 6.518198 3.637242 48 1 0 -1.370864 7.426653 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926372 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446423 3.885969 5.610343 2.851497 0.000000 6 N 5.936392 5.187843 6.199024 3.087215 1.350480 7 N 7.632554 5.329528 5.677008 4.513101 2.192174 8 N 2.556075 5.270759 7.407016 2.761552 4.383733 9 N 9.349359 12.699857 13.144101 9.012921 10.177781 10 C 7.217040 5.847239 6.185858 4.073118 2.083091 11 C 6.596609 4.021792 5.278197 3.824285 1.345771 12 C 4.088686 3.015638 5.833345 2.422624 1.446184 13 C 4.036795 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715611 3.808965 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345600 9.526643 4.978047 5.926460 18 C 2.543279 6.358553 8.776419 4.073326 5.346278 19 C 8.189045 11.583239 12.244468 7.978233 9.177938 20 C 3.982950 7.642464 9.473311 4.750201 6.058735 21 C 4.699424 8.734043 10.830301 6.072823 7.052410 22 C 6.073968 9.959516 11.626009 6.959844 7.963174 23 C 6.764815 10.225822 11.206180 6.764760 8.010569 24 C 6.297195 9.316571 9.900828 5.608244 7.150722 25 C 4.981851 7.997118 8.964126 4.470317 6.127139 26 C 5.267683 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684270 29 C 7.843590 3.617407 2.352822 4.949385 5.156976 30 C 6.931105 2.343744 3.610120 4.799674 4.716475 31 C 5.610746 1.354533 4.068748 3.687877 3.684014 32 H 8.004072 6.922247 6.827619 4.796024 3.125272 33 H 6.778775 3.415970 5.096022 4.317010 2.136106 34 H 4.101051 4.781560 5.739657 0.977851 3.246694 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256437 10.606464 6.041846 6.850010 37 H 4.423625 8.745546 11.361460 6.575280 7.302142 38 H 6.770361 10.821811 12.674747 7.980890 8.810976 39 H 7.122468 9.755554 9.738059 5.796392 7.478916 40 H 4.926279 7.377193 7.954343 3.623182 5.631104 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126433 43 H 7.373269 2.555470 4.509984 5.769250 5.445811 44 H 4.151667 2.316261 6.157923 3.361807 2.072339 45 H 3.496624 3.845489 6.772845 2.721915 2.044254 46 H 4.208794 4.651897 5.471656 2.629842 5.188886 47 H 3.463761 4.389286 6.573072 3.945369 5.962498 48 H 4.611297 3.468072 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450129 6.443614 0.000000 9 N 9.191990 11.285803 7.632634 0.000000 10 C 1.321785 1.358185 5.746827 9.971519 0.000000 11 C 2.203600 1.322266 5.675264 11.354412 2.087132 12 C 2.434560 3.603242 3.376420 10.049538 3.473545 13 C 3.298534 4.421954 2.970837 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051605 5.733075 15 C 5.743409 6.944874 3.172308 10.365025 6.792023 16 C 4.715934 6.436309 1.304995 8.894183 5.989420 17 C 6.035499 8.042897 2.306719 7.760582 7.351300 18 C 5.249693 7.376251 1.378657 6.862565 6.556951 19 C 8.258424 10.409537 6.486787 1.163181 9.122571 20 C 5.640065 7.879841 2.462896 5.393197 6.865539 21 C 6.551572 8.803856 3.732640 4.832384 7.731844 22 C 7.276981 9.528780 4.877846 3.510261 8.350379 23 C 7.204020 9.418910 5.089920 2.592233 8.186522 24 C 6.382757 8.558259 4.252102 3.510965 7.368866 25 C 5.549542 7.751156 2.871182 4.833633 6.668371 26 C 4.025738 4.383102 4.427475 11.346582 4.661251 27 C 4.400381 4.501913 5.182645 11.510867 4.789632 28 C 5.486599 5.080458 6.532143 12.823985 5.637979 29 C 6.179176 5.532200 7.208577 13.916881 6.309566 30 C 5.919121 5.431475 6.690827 13.791370 6.212094 31 C 4.911344 4.876136 5.366191 12.572853 5.437263 32 H 2.101011 2.151116 6.367357 9.677919 1.081925 33 H 3.232455 2.149208 6.169133 12.297774 3.147015 34 H 3.259036 5.052412 1.909168 8.164058 4.405582 35 H 5.086672 6.132216 3.322114 10.948005 6.144752 36 H 6.905430 8.931123 3.350740 7.717313 8.204700 37 H 6.918014 9.122054 4.073493 5.635883 8.121046 38 H 8.106611 10.337675 5.835988 3.492965 9.147537 39 H 6.643694 8.709180 4.891972 3.494596 7.511382 40 H 5.140496 7.238537 2.525343 5.647573 6.237531 41 H 4.191264 4.574256 4.924600 10.701387 4.596523 42 H 7.127211 6.259258 8.281616 14.917957 7.135524 43 H 6.715940 6.098099 7.452817 14.705649 6.979593 44 H 3.262333 3.955779 4.086567 10.979603 4.118018 45 H 2.523955 4.187081 2.766764 9.224329 3.751692 46 H 5.647107 6.983156 2.990328 9.638424 6.682049 47 H 6.642247 7.932050 3.470387 10.546054 7.752098 48 H 6.087270 6.954634 4.179377 11.327150 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900471 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969517 2.522640 1.504326 2.481264 17 C 7.214217 4.789515 4.817901 3.915590 4.672661 18 C 6.679913 4.387726 4.270431 3.670836 4.346816 19 C 10.391931 8.972296 8.928729 8.920189 9.263471 20 C 7.398479 5.368948 5.283189 4.933638 5.478399 21 C 8.385241 6.411790 6.528674 6.146393 6.769188 22 C 9.267068 7.491980 7.595338 7.344705 7.885269 23 C 9.273080 7.683512 7.629576 7.543539 7.934338 24 C 8.390482 6.839749 6.598444 6.599148 6.872933 25 C 7.412214 5.641177 5.343159 5.237149 5.562520 26 C 3.318751 2.518393 1.525001 2.538000 2.998040 27 C 3.750026 3.587763 2.534549 3.622800 3.664444 28 C 4.414698 4.729557 3.809677 4.770186 4.655597 29 C 4.715141 5.089838 4.354474 5.125941 5.093827 30 C 4.373480 4.400057 3.851707 4.424454 4.634587 31 C 3.677637 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220391 6.637050 7.642809 33 H 1.081057 2.859019 3.599930 4.874423 5.924536 34 H 4.410041 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131560 5.747471 5.877197 4.951753 5.671778 37 H 8.624431 6.564687 6.820883 6.312933 7.046941 38 H 10.102330 8.352763 8.556908 8.275473 8.863716 39 H 8.643041 7.296966 6.939637 7.074879 7.214814 40 H 6.866485 5.155000 4.627425 4.613631 4.791173 41 H 4.043571 3.828277 2.726058 3.862698 3.817681 42 H 5.547869 6.138120 5.438361 6.176545 6.057202 43 H 5.015763 5.080938 4.701113 5.099687 5.347010 44 H 2.718228 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089402 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429052 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161827 3.764071 2.486885 3.718496 1.402609 26 C 3.865302 6.247971 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875335 8.224130 7.968029 12.731898 9.097777 31 C 4.534172 6.862468 6.616148 11.492463 7.770220 32 H 6.775221 7.952563 7.069774 8.922594 7.168513 33 H 5.731831 7.624301 7.225369 11.305267 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829049 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408585 40 H 3.784229 4.035144 2.687722 4.592601 2.152538 41 H 4.888303 7.131444 6.270167 9.754733 6.898843 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786903 8.671808 13.628011 9.876387 44 H 3.380708 5.140478 5.009548 9.886030 6.131314 45 H 2.556097 3.926743 3.539922 8.133368 4.485719 46 H 2.767021 4.796521 4.187921 8.574008 5.084247 47 H 2.690502 4.482197 4.395347 9.435557 5.581936 48 H 3.436352 5.706918 5.403329 10.241737 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077971 9.032041 7.923387 6.713093 27 C 8.699040 9.606435 9.360526 8.138309 7.054112 28 C 10.082301 10.989703 10.719049 9.474681 8.415070 29 C 10.847264 11.854343 11.709782 10.519748 9.378713 30 C 10.332478 11.439679 11.458105 10.362623 9.132402 31 C 8.979024 10.110194 10.190366 9.147520 7.885499 32 H 7.943637 8.395270 8.128071 7.365112 6.854931 33 H 9.105231 10.071976 10.136110 9.237149 8.178844 34 H 5.104344 5.999791 5.847218 4.730698 3.536781 35 H 6.804391 8.074367 8.403291 7.546325 6.171302 36 H 2.932221 4.252799 5.275672 5.288829 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248784 9.041553 8.664539 7.390556 6.407679 42 H 11.924359 12.920349 12.746738 11.536010 10.416951 43 H 11.065014 12.224412 12.325614 11.275711 10.012780 44 H 7.095793 8.254532 8.567899 7.791597 6.555212 45 H 5.426041 6.526874 6.826052 6.107601 4.917591 46 H 6.441027 7.428547 7.307738 6.150726 4.920190 47 H 6.779450 7.936119 8.091525 7.126711 5.814423 48 H 7.832110 8.935127 8.935179 7.822337 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629884 5.619040 6.440043 7.202214 7.211408 33 H 3.172096 3.703070 4.116904 4.106678 3.623234 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033282 9.220302 37 H 8.340926 9.144497 10.515088 11.166596 10.527328 38 H 10.056272 10.630389 12.016009 12.851368 12.390594 39 H 8.145715 8.175650 9.457370 10.594644 10.579494 40 H 5.894207 6.118592 7.456579 8.468934 8.314556 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936605 4.994405 4.058953 45 H 3.462984 4.491011 5.717395 6.142306 5.437677 46 H 3.324187 3.653530 4.732293 5.436893 5.220206 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666446 3.192166 3.926551 4.232582 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474602 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036656 4.986991 0.000000 35 H 2.835091 7.123749 4.777165 3.475619 0.000000 36 H 7.860573 8.756949 8.545817 5.217595 5.207686 37 H 9.150196 8.398913 9.278531 5.632669 6.818054 38 H 11.044899 9.150102 10.910371 7.023263 8.942720 39 H 9.441996 7.419363 9.515394 5.019767 8.084183 40 H 7.127353 6.491138 7.595182 2.753107 5.630436 41 H 3.369629 5.282282 4.264293 3.172367 4.523660 42 H 3.390745 7.983841 4.873779 6.933488 6.066398 43 H 2.136478 7.999713 4.121407 6.557029 4.578821 44 H 2.812321 5.156042 2.675531 3.644546 2.557504 45 H 4.109068 4.601950 3.786088 2.558157 3.022579 46 H 4.247109 7.425422 6.268203 2.646999 3.063004 47 H 4.426437 8.600799 6.839905 3.875613 2.512435 48 H 3.062675 7.887859 5.748540 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312344 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302771 4.960081 4.306718 0.000000 40 H 4.763965 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804971 10.087231 7.326278 5.427395 42 H 11.096039 12.249658 13.922748 11.569318 9.486840 43 H 9.734048 11.176880 13.144224 11.544618 9.236364 44 H 6.031442 7.107661 9.061859 8.306697 6.113747 45 H 4.832173 5.528374 7.345173 6.678924 4.606658 46 H 5.807449 6.876701 8.453537 6.377381 4.041531 47 H 5.372305 6.965117 8.864937 7.545343 5.158007 48 H 6.703055 8.112083 9.924217 8.087375 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994785 4.537605 0.000000 45 H 4.566656 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391086 6.054792 4.766830 4.410027 47 H 4.896182 6.870494 5.981924 4.905972 4.824393 48 H 3.557189 5.128729 4.539437 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845258024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000018 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2849 2421. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2420 2240. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000029 0.000000637 0.000000243 2 9 0.000000369 0.000001027 0.000000659 3 9 -0.000000334 0.000000411 -0.000000084 4 8 -0.000000123 -0.000000087 0.000000074 5 7 0.000000582 -0.000000208 0.000000557 6 7 0.000000625 -0.000000490 0.000000071 7 7 0.000001159 -0.000000417 0.000000612 8 7 -0.000000173 0.000000055 -0.000000116 9 7 -0.000000418 -0.000001996 -0.000001086 10 6 0.000000865 -0.000000640 0.000000270 11 6 0.000000809 -0.000000219 0.000000422 12 6 0.000000432 0.000000226 0.000000404 13 6 0.000000009 0.000000263 0.000000130 14 6 -0.000000136 0.000000659 0.000000141 15 6 -0.000000579 0.000000775 -0.000000102 16 6 -0.000000108 0.000000433 0.000000105 17 6 -0.000000080 0.000000170 0.000000109 18 6 -0.000000159 -0.000000079 -0.000000202 19 6 -0.000000404 -0.000001658 -0.000000957 20 6 -0.000000202 -0.000000513 -0.000000329 21 6 -0.000000089 -0.000000687 -0.000000267 22 6 -0.000000163 -0.000001057 -0.000000495 23 6 -0.000000275 -0.000001294 -0.000000741 24 6 -0.000000397 -0.000001115 -0.000000713 25 6 -0.000000373 -0.000000698 -0.000000582 26 6 -0.000000054 0.000000566 0.000000135 27 6 -0.000000182 0.000000396 0.000000039 28 6 -0.000000192 0.000000571 0.000000120 29 6 -0.000000074 0.000000925 0.000000319 30 6 0.000000098 0.000001091 0.000000532 31 6 0.000000150 0.000000860 0.000000508 32 1 0.000000885 -0.000001038 0.000000188 33 1 0.000000807 0.000000242 0.000000594 34 1 -0.000000170 -0.000000062 -0.000000224 35 1 -0.000000004 0.000000877 0.000000331 36 1 -0.000000020 0.000000191 0.000000058 37 1 0.000000079 -0.000000533 -0.000000164 38 1 -0.000000041 -0.000001201 -0.000000511 39 1 -0.000000585 -0.000001258 -0.000000914 40 1 -0.000000474 -0.000000580 -0.000000550 41 1 -0.000000293 0.000000122 -0.000000163 42 1 -0.000000087 0.000001083 0.000000361 43 1 0.000000223 0.000001367 0.000000695 44 1 0.000000593 0.000000435 0.000000573 45 1 0.000000475 0.000000004 0.000000303 46 1 -0.000000709 0.000000520 -0.000000261 47 1 -0.000000695 0.000000981 -0.000000075 48 1 -0.000000598 0.000000945 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001996 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000038 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= -8.64D-12 DEPred=-7.79D-12 R= 1.11D+00 Trust test= 1.11D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.11959310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 -0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00000 -0.00000 3.11677 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 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D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.121775D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979011 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347511 -0.042773 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940274 5.942254 7 7 0 2.684229 12.647492 4.567207 8 7 0 -0.489078 7.380167 6.492152 9 7 0 3.766020 4.200582 11.973165 10 6 0 3.039604 11.825013 5.587943 11 6 0 1.462987 12.228898 4.281317 12 6 0 -0.109882 10.438926 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118755 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981159 4.682670 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363678 10.063707 22 6 0 0.820125 5.787962 10.913042 23 6 0 2.016451 5.274528 10.390344 24 6 0 2.266083 5.346437 9.012746 25 6 0 1.325731 5.921555 8.172210 26 6 0 0.070943 9.646302 2.730032 27 6 0 1.187490 9.285899 1.973622 28 6 0 1.301708 9.710966 0.658683 29 6 0 0.337322 10.494430 0.043741 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436209 2.099747 32 1 0 3.996161 11.881738 6.090282 33 1 0 0.807171 12.628760 3.520593 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020537 6.777228 10.485571 38 1 0 0.630990 5.740824 11.980029 39 1 0 3.191150 4.949462 8.608509 40 1 0 1.514319 5.970436 7.105667 41 1 0 1.960583 8.673584 2.420552 42 1 0 0.460202 10.807769 -0.986858 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941384 11.088191 4.835021 45 1 0 -0.252768 10.114985 6.145849 46 1 0 -0.488805 6.497083 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370871 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446426 3.885975 5.610349 2.851490 0.000000 6 N 5.936382 5.187849 6.199053 3.087219 1.350480 7 N 7.632558 5.329543 5.677010 4.513084 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177773 10 C 7.217033 5.847251 6.185884 4.073113 2.083092 11 C 6.596619 4.021805 5.278183 3.824265 1.345771 12 C 4.088692 3.015635 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808963 5.597710 2.963037 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345603 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189045 11.583240 12.244471 7.978234 9.177931 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734051 10.830310 6.072831 7.052423 22 C 6.073968 9.959523 11.626018 6.959851 7.963184 23 C 6.764815 10.225824 11.206183 6.764761 8.010563 24 C 6.297196 9.316565 9.900824 5.608237 7.150700 25 C 4.981853 7.997112 8.964121 4.470308 6.127115 26 C 5.267685 2.375001 3.626988 2.359588 3.018943 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035677 4.684277 29 C 7.843591 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687878 3.684021 32 H 8.004060 6.922259 6.827657 4.796023 3.125272 33 H 6.778794 3.415985 5.095983 4.316985 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361475 6.575294 7.302169 38 H 6.770360 10.821822 12.674760 7.980901 8.810995 39 H 7.122470 9.755544 9.738048 5.796379 7.478882 40 H 4.926281 7.377180 7.954330 3.623163 5.631063 41 H 6.561191 4.513804 2.589675 2.250744 3.782266 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151683 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191976 11.285777 7.632635 0.000000 10 C 1.321785 1.358185 5.746812 9.971493 0.000000 11 C 2.203600 1.322266 5.675256 11.354397 2.087132 12 C 2.434560 3.603242 3.376423 10.049543 3.473545 13 C 3.298539 4.421950 2.970838 10.012509 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944870 3.172309 10.365027 6.792024 16 C 4.715925 6.436303 1.304995 8.894184 5.989410 17 C 6.035487 8.042896 2.306719 7.760583 7.351289 18 C 5.249680 7.376243 1.378657 6.862565 6.556936 19 C 8.258409 10.409512 6.486788 1.163181 9.122545 20 C 5.640051 7.879827 2.462897 5.393198 6.865521 21 C 6.551574 8.803862 3.732643 4.832384 7.731843 22 C 7.276981 9.528781 4.877847 3.510261 8.350374 23 C 7.204005 9.418888 5.089921 2.592233 8.186498 24 C 6.382727 8.558216 4.252101 3.510965 7.368823 25 C 5.549509 7.751116 2.871180 4.833634 6.668329 26 C 4.025754 4.383106 4.427476 11.346584 4.661265 27 C 4.400404 4.501913 5.182645 11.510870 4.789650 28 C 5.486625 5.080463 6.532144 12.823988 5.638004 29 C 6.179200 5.532214 7.208577 13.916884 6.309593 30 C 5.919139 5.431492 6.690828 13.791373 6.212117 31 C 4.911358 4.876149 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367339 9.677884 1.081925 33 H 3.232455 2.149209 6.169129 12.297761 3.147015 34 H 3.259032 5.052394 1.909166 8.164060 4.405571 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905418 8.931124 3.350740 7.717315 8.204689 37 H 6.918030 9.122080 4.073497 5.635882 8.121062 38 H 8.106620 10.337688 5.835991 3.492965 9.147543 39 H 6.643652 8.709119 4.891970 3.494597 7.511323 40 H 5.140448 7.238476 2.525339 5.647573 6.237471 41 H 4.191287 4.574247 4.924601 10.701390 4.596538 42 H 7.127236 6.259274 8.281617 14.917960 7.135553 43 H 6.715957 6.098121 7.452817 14.705652 6.979616 44 H 3.262331 3.955783 4.086576 10.979613 4.118018 45 H 2.523949 4.187082 2.766766 9.224339 3.751689 46 H 5.647111 6.983147 2.990330 9.638427 6.682048 47 H 6.642247 7.932047 3.470389 10.546056 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798781 2.543996 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391917 8.972301 8.928732 8.920190 9.263473 20 C 7.398473 5.368954 5.283192 4.933639 5.478399 21 C 8.385254 6.411810 6.528684 6.146396 6.769185 22 C 9.267076 7.491998 7.595347 7.344708 7.885268 23 C 9.273068 7.683517 7.629579 7.543540 7.934340 24 C 8.390450 6.839743 6.598440 6.599147 6.872937 25 C 7.412183 5.641169 5.343153 5.237148 5.562525 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750014 3.587764 2.534549 3.622800 3.664443 28 C 4.414689 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642812 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410023 2.664942 1.923682 2.471600 3.067170 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951753 5.671775 37 H 8.624463 6.564717 6.820900 6.312939 7.046937 38 H 10.102350 8.352786 8.556922 8.275477 8.863712 39 H 8.642993 7.296951 6.939627 7.074877 7.214821 40 H 6.866435 5.154978 4.627410 4.613628 4.791182 41 H 4.043551 3.828278 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732535 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127007 8.529815 7.904014 11.855475 8.746311 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731900 9.097779 31 C 4.534172 6.862470 6.616149 11.492465 7.770222 32 H 6.775208 7.952546 7.069754 8.922560 7.168487 33 H 5.731834 7.624316 7.225373 11.305256 8.091918 34 H 2.424962 4.174891 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675948 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380717 5.140495 5.009562 9.886040 6.131326 45 H 2.556095 3.926749 3.539929 8.133378 4.485728 46 H 2.767021 4.796517 4.187920 8.574011 5.084247 47 H 2.690501 4.482192 4.395345 9.435558 5.581935 48 H 3.436352 5.706916 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360529 8.138304 7.054107 28 C 10.082310 10.989712 10.719052 9.474677 8.415064 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439687 11.458108 10.362618 9.132397 31 C 8.979033 10.110203 10.190368 9.147515 7.885493 32 H 7.943629 8.395257 8.128039 7.365061 6.854882 33 H 9.105251 10.071990 10.136102 9.237121 8.178817 34 H 5.104351 5.999798 5.847220 4.730693 3.536773 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664542 7.390552 6.407673 42 H 11.924368 12.920357 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325616 11.275706 10.012775 44 H 7.095819 8.254555 8.567910 7.791596 6.555209 45 H 5.426064 6.526895 6.826062 6.107599 4.917586 46 H 6.441024 7.428545 7.307740 6.150732 4.920196 47 H 6.779442 7.936113 8.091525 7.126719 5.814431 48 H 7.832109 8.935126 8.935181 7.822341 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619066 6.440077 7.202249 7.211437 33 H 3.172077 3.703037 4.116870 4.106656 3.623227 34 H 3.195930 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340942 9.144512 10.515103 11.166611 10.527343 38 H 10.056285 10.630402 12.016022 12.851381 12.390607 39 H 8.145704 8.175639 9.457359 10.594634 10.579484 40 H 5.894192 6.118578 7.456565 8.468922 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653529 4.732291 5.436891 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402895 48 H 2.666445 3.192164 3.926549 4.232580 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474622 0.000000 33 H 3.117319 4.163051 0.000000 34 H 4.435089 5.036646 4.986971 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860575 8.756930 8.545836 5.217595 5.207686 37 H 9.150212 8.398920 9.278570 5.632681 6.818060 38 H 11.044912 9.150100 10.910397 7.023272 8.942724 39 H 9.441986 7.419296 9.515348 5.019757 8.084180 40 H 7.127340 6.491074 7.595135 2.753088 5.630433 41 H 3.369629 5.282305 4.264255 3.172370 4.523660 42 H 3.390745 7.983879 4.873758 6.933489 6.066398 43 H 2.136478 7.999741 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675541 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022571 46 H 4.247107 7.425424 6.268186 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875614 2.512435 48 H 3.062673 7.887868 5.748528 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087244 7.326267 5.427380 42 H 11.096040 12.249673 13.922761 11.569309 9.486828 43 H 9.734050 11.176895 13.144236 11.544609 9.236353 44 H 6.031459 7.107699 9.061889 8.306686 6.113732 45 H 4.832179 5.528407 7.345201 6.678914 4.606640 46 H 5.807445 6.876696 8.453532 6.377390 4.041543 47 H 5.372298 6.965105 8.864928 7.545355 5.158024 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994778 4.537597 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845227052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000017 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2797 368. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000072 0.000000624 0.000000268 2 9 0.000000252 0.000001075 0.000000608 3 9 -0.000000380 0.000000426 -0.000000065 4 8 -0.000000125 0.000000032 -0.000000256 5 7 0.000000681 -0.000000165 0.000000281 6 7 0.000000687 -0.000000557 0.000000329 7 7 0.000000888 -0.000000502 0.000000426 8 7 -0.000000208 0.000000017 -0.000000112 9 7 -0.000000489 -0.000001956 -0.000001156 10 6 0.000000862 -0.000000720 0.000000236 11 6 0.000000802 0.000000044 0.000000605 12 6 0.000000476 0.000000155 0.000000342 13 6 0.000000067 0.000000373 0.000000182 14 6 -0.000000187 0.000000574 0.000000142 15 6 -0.000000553 0.000000779 -0.000000026 16 6 -0.000000085 0.000000356 0.000000067 17 6 -0.000000031 0.000000223 0.000000003 18 6 -0.000000125 -0.000000093 -0.000000089 19 6 -0.000000116 -0.000001831 -0.000000695 20 6 -0.000000192 -0.000000496 -0.000000310 21 6 -0.000000085 -0.000000643 -0.000000438 22 6 -0.000000244 -0.000000998 -0.000000495 23 6 -0.000000431 -0.000001214 -0.000000782 24 6 -0.000000463 -0.000001079 -0.000000937 25 6 -0.000000442 -0.000000711 -0.000000539 26 6 0.000000059 0.000000510 0.000000288 27 6 -0.000000155 0.000000366 0.000000044 28 6 -0.000000202 0.000000580 0.000000101 29 6 -0.000000049 0.000000935 0.000000356 30 6 0.000000130 0.000001079 0.000000501 31 6 0.000000125 0.000000917 0.000000416 32 1 0.000000933 -0.000001054 0.000000189 33 1 0.000000852 0.000000203 0.000000681 34 1 -0.000000136 -0.000000179 -0.000000085 35 1 -0.000000040 0.000000877 0.000000351 36 1 0.000000014 0.000000179 0.000000069 37 1 0.000000094 -0.000000501 -0.000000152 38 1 -0.000000010 -0.000001191 -0.000000471 39 1 -0.000000559 -0.000001303 -0.000000895 40 1 -0.000000487 -0.000000596 -0.000000557 41 1 -0.000000260 0.000000090 -0.000000126 42 1 -0.000000084 0.000001065 0.000000394 43 1 0.000000222 0.000001356 0.000000711 44 1 0.000000591 0.000000425 0.000000570 45 1 0.000000479 0.000000058 0.000000367 46 1 -0.000000705 0.000000526 -0.000000263 47 1 -0.000000706 0.000000973 -0.000000073 48 1 -0.000000596 0.000000974 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001956 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000044 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= -4.55D-13 DEPred=-7.12D-12 R= 6.39D-02 Trust test= 6.39D-02 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-3.18672372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 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 0.000118 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.160328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979010 6.698543 2 9 0 -1.994852 10.816555 2.790161 3 9 0 2.389860 9.347521 -0.042764 4 8 0 1.083862 8.428603 4.478996 5 7 0 1.111216 11.213435 5.091374 6 7 0 2.123746 10.940269 5.942232 7 7 0 2.684201 12.647518 4.567206 8 7 0 -0.489079 7.380159 6.492149 9 7 0 3.766015 4.200577 11.973166 10 6 0 3.039601 11.825023 5.587920 11 6 0 1.462956 12.228919 4.281331 12 6 0 -0.109882 10.438918 5.113596 13 6 0 -0.053385 9.196317 4.181822 14 6 0 -1.352371 8.343988 4.379152 15 6 0 -1.368973 7.118750 3.455541 16 6 0 -1.474969 7.895317 5.809768 17 6 0 -2.183589 7.277627 8.053904 18 6 0 -0.863878 7.030630 7.772013 19 6 0 2.981155 4.682665 11.262832 20 6 0 0.123824 6.434239 8.682000 21 6 0 -0.110423 6.363709 10.063710 22 6 0 0.820137 5.787992 10.913046 23 6 0 2.016448 5.274524 10.390344 24 6 0 2.266065 5.346400 9.012741 25 6 0 1.325714 5.921520 8.172205 26 6 0 0.070947 9.646302 2.730035 27 6 0 1.187497 9.285902 1.973627 28 6 0 1.301718 9.710973 0.658689 29 6 0 0.337332 10.494437 0.043747 30 6 0 -0.781224 10.861125 0.785601 31 6 0 -0.893294 10.436209 2.099750 32 1 0 3.996167 11.881747 6.090243 33 1 0 0.807124 12.628790 3.520626 34 1 0 0.900370 7.982357 5.329518 35 1 0 -2.211013 8.978545 4.143416 36 1 0 -2.733785 7.069904 8.960447 37 1 0 -1.020511 6.777286 10.485576 38 1 0 0.631015 5.740880 11.980037 39 1 0 3.191119 4.949399 8.608502 40 1 0 1.514290 5.970376 7.105658 41 1 0 1.960589 8.673587 2.420558 42 1 0 0.460214 10.807778 -0.986851 43 1 0 -1.568147 11.472150 0.357355 44 1 0 -0.941390 11.088178 4.835033 45 1 0 -0.252759 10.114973 6.145855 46 1 0 -0.488799 6.497078 3.635188 47 1 0 -2.263932 6.518196 3.637240 48 1 0 -1.370862 7.426652 2.407117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926371 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446422 3.885969 5.610342 2.851498 0.000000 6 N 5.936392 5.187842 6.199019 3.087213 1.350480 7 N 7.632552 5.329526 5.677010 4.513103 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383733 9 N 9.349359 12.699856 13.144102 9.012921 10.177780 10 C 7.217040 5.847238 6.185854 4.073118 2.083091 11 C 6.596607 4.021791 5.278201 3.824289 1.345771 12 C 4.088685 3.015638 5.833344 2.422624 1.446184 13 C 4.036794 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715612 3.808966 5.597713 2.963035 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267828 17 C 1.714705 6.345599 9.526643 4.978047 5.926458 18 C 2.543279 6.358552 8.776419 4.073326 5.346277 19 C 8.189045 11.583238 12.244469 7.978234 9.177937 20 C 3.982949 7.642463 9.473312 4.750201 6.058733 21 C 4.699424 8.734038 10.830299 6.072820 7.052402 22 C 6.073968 9.959512 11.626008 6.959841 7.963167 23 C 6.764814 10.225821 11.206181 6.764760 8.010568 24 C 6.297194 9.316572 9.900832 5.608247 7.150727 25 C 4.981851 7.997120 8.964129 4.470320 6.127144 26 C 5.267683 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666271 28 C 7.595265 4.078340 1.344689 4.035675 4.684269 29 C 7.843590 3.617407 2.352822 4.949385 5.156975 30 C 6.931104 2.343744 3.610120 4.799674 4.716474 31 C 5.610745 1.354533 4.068748 3.687877 3.684013 32 H 8.004072 6.922245 6.827613 4.796023 3.125272 33 H 6.778772 3.415969 5.096031 4.317015 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246695 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256435 10.606465 6.041846 6.850008 37 H 4.423625 8.745539 11.361456 6.575275 7.302129 38 H 6.770361 10.821805 12.674744 7.980886 8.810966 39 H 7.122468 9.755558 9.738064 5.796397 7.478926 40 H 4.926278 7.377197 7.954349 3.623190 5.631116 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126433 43 H 7.373268 2.555470 4.509985 5.769250 5.445810 44 H 4.151664 2.316261 6.157923 3.361807 2.072339 45 H 3.496622 3.845489 6.772845 2.721915 2.044254 46 H 4.208795 4.651897 5.471657 2.629841 5.188887 47 H 3.463762 4.389286 6.573073 3.945368 5.962498 48 H 4.611298 3.468073 4.882078 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450129 6.443616 0.000000 9 N 9.191990 11.285804 7.632634 0.000000 10 C 1.321785 1.358185 5.746828 9.971520 0.000000 11 C 2.203600 1.322266 5.675265 11.354413 2.087132 12 C 2.434560 3.603242 3.376419 10.049536 3.473545 13 C 3.298532 4.421955 2.970837 10.012506 4.295785 14 C 4.611647 5.903359 2.477700 10.051606 5.733074 15 C 5.743407 6.944875 3.172308 10.365026 6.792022 16 C 4.715934 6.436309 1.304995 8.894183 5.989420 17 C 6.035499 8.042896 2.306719 7.760582 7.351299 18 C 5.249693 7.376251 1.378657 6.862565 6.556951 19 C 8.258423 10.409537 6.486787 1.163181 9.122571 20 C 5.640064 7.879841 2.462896 5.393198 6.865539 21 C 6.551565 8.803848 3.732639 4.832384 7.731836 22 C 7.276975 9.528773 4.877845 3.510262 8.350373 23 C 7.204019 9.418910 5.089920 2.592233 8.186522 24 C 6.382763 8.558267 4.252102 3.510965 7.368874 25 C 5.549548 7.751165 2.871182 4.833634 6.668380 26 C 4.025735 4.383103 4.427475 11.346582 4.661249 27 C 4.400377 4.501915 5.182645 11.510868 4.789629 28 C 5.486595 5.080458 6.532144 12.823986 5.637975 29 C 6.179172 5.532200 7.208577 13.916881 6.309562 30 C 5.919118 5.431474 6.690827 13.791370 6.212091 31 C 4.911341 4.876135 5.366191 12.572852 5.437260 32 H 2.101011 2.151116 6.367358 9.677920 1.081925 33 H 3.232455 2.149209 6.169134 12.297774 3.147015 34 H 3.259035 5.052415 1.909168 8.164058 4.405583 35 H 5.086672 6.132216 3.322114 10.948006 6.144752 36 H 6.905430 8.931121 3.350740 7.717313 8.204699 37 H 6.918002 9.122040 4.073491 5.635884 8.121033 38 H 8.106601 10.337663 5.835988 3.492965 9.147526 39 H 6.643704 8.709194 4.891973 3.494596 7.511396 40 H 5.140509 7.238553 2.525345 5.647574 6.237547 41 H 4.191259 4.574258 4.924600 10.701388 4.596520 42 H 7.127207 6.259258 8.281617 14.917958 7.135520 43 H 6.715937 6.098097 7.452817 14.705649 6.979590 44 H 3.262334 3.955778 4.086566 10.979601 4.118018 45 H 2.523956 4.187081 2.766763 9.224326 3.751693 46 H 5.647105 6.983158 2.990328 9.638425 6.682048 47 H 6.642246 7.932051 3.470388 10.546055 7.752098 48 H 6.087267 6.954636 4.179376 11.327151 6.993952 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392030 1.554173 0.000000 14 C 4.798784 2.543997 1.566132 0.000000 15 C 5.900473 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969517 2.522640 1.504326 2.481265 17 C 7.214215 4.789513 4.817900 3.915590 4.672663 18 C 6.679912 4.387724 4.270430 3.670836 4.346816 19 C 10.391931 8.972294 8.928729 8.920189 9.263472 20 C 7.398478 5.368946 5.283188 4.933638 5.478400 21 C 8.385232 6.411783 6.528670 6.146392 6.769189 22 C 9.267060 7.491974 7.595334 7.344704 7.885271 23 C 9.273080 7.683509 7.629576 7.543539 7.934339 24 C 8.390488 6.839751 6.598446 6.599148 6.872932 25 C 7.412221 5.641180 5.343161 5.237150 5.562519 26 C 3.318753 2.518393 1.525001 2.538000 2.998040 27 C 3.750030 3.587763 2.534549 3.622800 3.664445 28 C 4.414701 4.729557 3.809677 4.770187 4.655598 29 C 4.715143 5.089838 4.354474 5.125941 5.093828 30 C 4.373481 4.400057 3.851707 4.424454 4.634587 31 C 3.677638 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220390 6.637049 7.642808 33 H 1.081057 2.859019 3.599934 4.874424 5.924540 34 H 4.410044 2.664943 1.923682 2.471601 3.067168 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131556 5.747468 5.877196 4.951753 5.671780 37 H 8.624417 6.564675 6.820877 6.312931 7.046943 38 H 10.102319 8.352754 8.556904 8.275472 8.863718 39 H 8.643053 7.296972 6.939641 7.074881 7.214813 40 H 6.866500 5.155008 4.627431 4.613633 4.791171 41 H 4.043575 3.828276 2.726058 3.862698 3.817682 42 H 5.547871 6.138120 5.438361 6.176546 6.057202 43 H 5.015762 5.080938 4.701113 5.099687 5.347010 44 H 2.718227 1.091119 2.189606 2.811994 4.224000 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089405 4.226982 2.788241 2.170327 1.092454 47 H 6.849591 4.710798 3.515027 2.171380 1.092991 48 H 5.882599 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764070 2.486884 3.718497 1.402609 26 C 3.865302 6.247970 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551005 10.521233 7.366522 28 C 6.127007 8.529814 7.904013 11.855473 8.746309 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875334 8.224130 7.968028 12.731898 9.097777 31 C 4.534172 6.862467 6.616147 11.492463 7.770219 32 H 6.775221 7.952563 7.069775 8.922595 7.168513 33 H 5.731831 7.624298 7.225367 11.305267 8.091918 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829048 2.741554 2.729861 4.583109 2.163347 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408586 40 H 3.784230 4.035143 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270167 9.754734 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786902 8.671807 13.628011 9.876387 44 H 3.380707 5.140475 5.009546 9.886028 6.131311 45 H 2.556096 3.926740 3.539919 8.133365 4.485716 46 H 2.767021 4.796522 4.187922 8.574009 5.084247 47 H 2.690502 4.482199 4.395348 9.435558 5.581938 48 H 3.436352 5.706919 5.403329 10.241738 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036859 9.077968 9.032040 7.923389 6.713096 27 C 8.699038 9.606433 9.360526 8.138312 7.054116 28 C 10.082298 10.989701 10.719050 9.474684 8.415073 29 C 10.847261 11.854341 11.709782 10.519751 9.378716 30 C 10.332474 11.439676 11.458105 10.362625 9.132404 31 C 8.979020 10.110191 10.190365 9.147522 7.885501 32 H 7.943631 8.395263 8.128072 7.365121 6.854939 33 H 9.105222 10.071969 10.136109 9.237155 8.178851 34 H 5.104341 5.999789 5.847218 4.730701 3.536784 35 H 6.804390 8.074366 8.403291 7.546326 6.171303 36 H 2.932222 4.252799 5.275671 5.288828 4.291811 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248782 9.041551 8.664540 7.390560 6.407682 42 H 11.924356 12.920346 12.746738 11.536013 10.416954 43 H 11.065010 12.224409 12.325614 11.275713 10.012782 44 H 7.095785 8.254525 8.567896 7.791599 6.555214 45 H 5.426033 6.526867 6.826049 6.107602 4.917594 46 H 6.441029 7.428549 7.307738 6.150725 4.920188 47 H 6.779453 7.936122 8.091526 7.126710 5.814421 48 H 7.832111 8.935128 8.935179 7.822337 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629881 5.619036 6.440038 7.202209 7.211405 33 H 3.172101 3.703078 4.116912 4.106684 3.623238 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033281 9.220301 37 H 8.340920 9.144492 10.515083 11.166590 10.527322 38 H 10.056268 10.630385 12.016005 12.851364 12.390590 39 H 8.145719 8.175655 9.457375 10.594649 10.579499 40 H 5.894213 6.118599 7.456585 8.468940 8.314561 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936606 4.994405 4.058954 45 H 3.462985 4.491011 5.717395 6.142306 5.437677 46 H 3.324188 3.653531 4.732294 5.436894 5.220207 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926551 4.232582 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474599 0.000000 33 H 3.117326 4.163051 0.000000 34 H 4.435089 5.036656 4.986995 0.000000 35 H 2.835091 7.123749 4.777165 3.475619 0.000000 36 H 7.860572 8.756949 8.545812 5.217595 5.207686 37 H 9.150190 8.398900 9.278516 5.632665 6.818052 38 H 11.044895 9.150091 10.910359 7.023259 8.942719 39 H 9.442000 7.419378 9.515406 5.019772 8.084185 40 H 7.127358 6.491154 7.595196 2.753115 5.630438 41 H 3.369629 5.282277 4.264301 3.172367 4.523660 42 H 3.390745 7.983835 4.873785 6.933488 6.066398 43 H 2.136478 7.999710 4.121409 6.557029 4.578821 44 H 2.812321 5.156042 2.675528 3.644545 2.557504 45 H 4.109068 4.601951 3.786086 2.558156 3.022580 46 H 4.247109 7.425420 6.268208 2.646998 3.063004 47 H 4.426437 8.600798 6.839907 3.875613 2.512435 48 H 3.062675 7.887856 5.748544 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312348 0.000000 38 H 4.712335 2.456641 0.000000 39 H 6.302769 4.960081 4.306718 0.000000 40 H 4.763963 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804966 10.087228 7.326284 5.427403 42 H 11.096039 12.249652 13.922744 11.569324 9.486845 43 H 9.734047 11.176874 13.144219 11.544623 9.236369 44 H 6.031438 7.107649 9.061850 8.306702 6.113754 45 H 4.832170 5.528361 7.345163 6.678929 4.606666 46 H 5.807451 6.876704 8.453539 6.377379 4.041527 47 H 5.372307 6.965122 8.864942 7.545340 5.158002 48 H 6.703056 8.112084 9.924219 8.087374 5.702729 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994785 4.537605 0.000000 45 H 4.566656 7.201652 6.089245 1.771889 0.000000 46 H 3.494570 6.391087 6.054793 4.766829 4.410026 47 H 4.896182 6.870494 5.981924 4.905971 4.824393 48 H 3.557189 5.128730 4.539438 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845340731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000023 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3527 3351. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1350 736. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000041 0.000000646 0.000000211 2 9 0.000000373 0.000001028 0.000000658 3 9 -0.000000336 0.000000409 -0.000000082 4 8 -0.000000135 -0.000000078 0.000000090 5 7 0.000000701 -0.000000073 0.000000529 6 7 0.000000586 -0.000000540 0.000000074 7 7 0.000001046 -0.000000370 0.000000508 8 7 -0.000000177 0.000000049 -0.000000080 9 7 -0.000000380 -0.000002020 -0.000001051 10 6 0.000000865 -0.000000705 0.000000355 11 6 0.000000768 -0.000000260 0.000000383 12 6 0.000000425 0.000000233 0.000000417 13 6 -0.000000008 0.000000239 0.000000115 14 6 -0.000000133 0.000000667 0.000000136 15 6 -0.000000582 0.000000778 -0.000000107 16 6 -0.000000150 0.000000453 0.000000098 17 6 -0.000000049 0.000000165 0.000000113 18 6 -0.000000128 -0.000000084 -0.000000215 19 6 -0.000000565 -0.000001560 -0.000001099 20 6 -0.000000204 -0.000000508 -0.000000364 21 6 -0.000000051 -0.000000709 -0.000000229 22 6 -0.000000077 -0.000001097 -0.000000516 23 6 -0.000000250 -0.000001306 -0.000000743 24 6 -0.000000405 -0.000001125 -0.000000598 25 6 -0.000000358 -0.000000710 -0.000000547 26 6 -0.000000047 0.000000562 0.000000145 27 6 -0.000000200 0.000000401 0.000000059 28 6 -0.000000180 0.000000570 0.000000108 29 6 -0.000000072 0.000000921 0.000000314 30 6 0.000000082 0.000001099 0.000000540 31 6 0.000000165 0.000000850 0.000000513 32 1 0.000000930 -0.000001031 0.000000214 33 1 0.000000856 0.000000219 0.000000641 34 1 -0.000000161 -0.000000056 -0.000000237 35 1 -0.000000001 0.000000868 0.000000337 36 1 -0.000000042 0.000000188 0.000000070 37 1 0.000000061 -0.000000535 -0.000000158 38 1 -0.000000047 -0.000001201 -0.000000538 39 1 -0.000000605 -0.000001243 -0.000000915 40 1 -0.000000468 -0.000000577 -0.000000556 41 1 -0.000000293 0.000000121 -0.000000164 42 1 -0.000000088 0.000001084 0.000000359 43 1 0.000000226 0.000001367 0.000000691 44 1 0.000000595 0.000000431 0.000000582 45 1 0.000000475 0.000000000 0.000000289 46 1 -0.000000710 0.000000518 -0.000000262 47 1 -0.000000695 0.000000981 -0.000000075 48 1 -0.000000598 0.000000941 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002020 RMS 0.000000585 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 0.000000043 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -3.68D-11 DEPred=-1.16D-11 R= 3.17D+00 Trust test= 3.17D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-3.15251506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726748D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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 0.000022 0.000004 NO Predicted change in Energy=-1.152708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979012 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347511 -0.042773 4 8 0 1.083861 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940274 5.942254 7 7 0 2.684229 12.647492 4.567207 8 7 0 -0.489078 7.380167 6.492152 9 7 0 3.766020 4.200581 11.973165 10 6 0 3.039604 11.825013 5.587943 11 6 0 1.462986 12.228898 4.281317 12 6 0 -0.109882 10.438927 5.113590 13 6 0 -0.053387 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118755 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277626 8.053904 18 6 0 -0.863877 7.030633 7.772015 19 6 0 2.981159 4.682669 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363678 10.063707 22 6 0 0.820125 5.787962 10.913042 23 6 0 2.016451 5.274527 10.390344 24 6 0 2.266083 5.346436 9.012746 25 6 0 1.325731 5.921554 8.172210 26 6 0 0.070943 9.646302 2.730032 27 6 0 1.187490 9.285899 1.973622 28 6 0 1.301708 9.710966 0.658683 29 6 0 0.337322 10.494430 0.043741 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436209 2.099747 32 1 0 3.996161 11.881739 6.090282 33 1 0 0.807171 12.628760 3.520593 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211014 8.978552 4.143420 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020537 6.777228 10.485571 38 1 0 0.630990 5.740824 11.980029 39 1 0 3.191149 4.949461 8.608509 40 1 0 1.514318 5.970435 7.105667 41 1 0 1.960583 8.673584 2.420552 42 1 0 0.460202 10.807769 -0.986858 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941384 11.088191 4.835022 45 1 0 -0.252767 10.114985 6.145849 46 1 0 -0.488805 6.497082 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370870 7.426655 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446425 3.885975 5.610349 2.851490 0.000000 6 N 5.936382 5.187849 6.199053 3.087219 1.350480 7 N 7.632557 5.329543 5.677010 4.513084 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144105 9.012922 10.177774 10 C 7.217033 5.847251 6.185884 4.073113 2.083091 11 C 6.596618 4.021805 5.278183 3.824265 1.345771 12 C 4.088692 3.015635 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808964 5.597710 2.963037 5.059023 16 C 1.737351 4.233431 7.162257 2.933081 4.267824 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978235 9.177932 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734051 10.830310 6.072831 7.052423 22 C 6.073968 9.959523 11.626018 6.959851 7.963184 23 C 6.764815 10.225824 11.206183 6.764761 8.010564 24 C 6.297196 9.316566 9.900825 5.608238 7.150701 25 C 4.981853 7.997113 8.964121 4.470308 6.127116 26 C 5.267684 2.375001 3.626988 2.359588 3.018943 27 C 6.424918 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035677 4.684277 29 C 7.843590 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687877 3.684021 32 H 8.004060 6.922259 6.827658 4.796023 3.125272 33 H 6.778793 3.415985 5.095983 4.316985 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246686 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361475 6.575294 7.302169 38 H 6.770360 10.821822 12.674760 7.980901 8.810996 39 H 7.122470 9.755544 9.738049 5.796380 7.478883 40 H 4.926281 7.377181 7.954330 3.623163 5.631065 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993739 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151682 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463755 4.389285 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443602 0.000000 9 N 9.191977 11.285778 7.632635 0.000000 10 C 1.321785 1.358185 5.746812 9.971494 0.000000 11 C 2.203600 1.322266 5.675256 11.354398 2.087132 12 C 2.434560 3.603242 3.376423 10.049544 3.473545 13 C 3.298539 4.421950 2.970838 10.012510 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944870 3.172309 10.365027 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989410 17 C 6.035487 8.042896 2.306719 7.760583 7.351289 18 C 5.249680 7.376243 1.378657 6.862566 6.556936 19 C 8.258410 10.409513 6.486788 1.163181 9.122546 20 C 5.640052 7.879827 2.462897 5.393198 6.865521 21 C 6.551574 8.803862 3.732643 4.832384 7.731843 22 C 7.276982 9.528781 4.877847 3.510261 8.350375 23 C 7.204006 9.418889 5.089921 2.592233 8.186499 24 C 6.382728 8.558217 4.252101 3.510965 7.368824 25 C 5.549510 7.751116 2.871180 4.833634 6.668330 26 C 4.025754 4.383106 4.427476 11.346585 4.661265 27 C 4.400404 4.501913 5.182645 11.510871 4.789650 28 C 5.486625 5.080464 6.532144 12.823989 5.638004 29 C 6.179200 5.532214 7.208577 13.916884 6.309593 30 C 5.919139 5.431492 6.690828 13.791373 6.212117 31 C 4.911357 4.876149 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367339 9.677885 1.081925 33 H 3.232455 2.149209 6.169129 12.297762 3.147015 34 H 3.259032 5.052394 1.909166 8.164061 4.405571 35 H 5.086670 6.132220 3.322114 10.948007 6.144753 36 H 6.905418 8.931124 3.350740 7.717315 8.204689 37 H 6.918030 9.122079 4.073497 5.635882 8.121062 38 H 8.106621 10.337688 5.835991 3.492965 9.147543 39 H 6.643654 8.709120 4.891970 3.494597 7.511325 40 H 5.140449 7.238477 2.525339 5.647573 6.237473 41 H 4.191287 4.574247 4.924601 10.701391 4.596538 42 H 7.127236 6.259275 8.281617 14.917961 7.135553 43 H 6.715956 6.098121 7.452817 14.705652 6.979616 44 H 3.262331 3.955783 4.086576 10.979613 4.118018 45 H 2.523949 4.187081 2.766766 9.224339 3.751688 46 H 5.647111 6.983147 2.990330 9.638427 6.682048 47 H 6.642247 7.932047 3.470389 10.546055 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391918 8.972302 8.928732 8.920191 9.263473 20 C 7.398474 5.368955 5.283192 4.933639 5.478399 21 C 8.385255 6.411810 6.528684 6.146396 6.769185 22 C 9.267077 7.491998 7.595347 7.344708 7.885268 23 C 9.273069 7.683518 7.629579 7.543540 7.934340 24 C 8.390451 6.839743 6.598440 6.599147 6.872937 25 C 7.412184 5.641169 5.343153 5.237148 5.562524 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750013 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373486 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410023 2.664942 1.923682 2.471600 3.067170 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624463 6.564717 6.820900 6.312938 7.046937 38 H 10.102351 8.352787 8.556922 8.275477 8.863712 39 H 8.642994 7.296952 6.939627 7.074877 7.214821 40 H 6.866436 5.154979 4.627410 4.613628 4.791182 41 H 4.043552 3.828279 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099686 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732535 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944537 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366525 28 C 6.127007 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616149 11.492465 7.770222 32 H 6.775208 7.952546 7.069754 8.922561 7.168488 33 H 5.731833 7.624316 7.225373 11.305257 8.091919 34 H 2.424962 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675948 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380717 5.140495 5.009562 9.886040 6.131326 45 H 2.556095 3.926749 3.539929 8.133378 4.485728 46 H 2.767021 4.796517 4.187920 8.574010 5.084246 47 H 2.690501 4.482192 4.395345 9.435558 5.581935 48 H 3.436352 5.706916 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713088 27 C 8.699050 9.606444 9.360529 8.138305 7.054107 28 C 10.082310 10.989712 10.719052 9.474677 8.415065 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439687 11.458108 10.362619 9.132397 31 C 8.979033 10.110203 10.190368 9.147515 7.885494 32 H 7.943629 8.395257 8.128040 7.365063 6.854883 33 H 9.105251 10.071991 10.136103 9.237121 8.178817 34 H 5.104352 5.999798 5.847220 4.730694 3.536774 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664542 7.390552 6.407673 42 H 11.924368 12.920357 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325617 11.275707 10.012775 44 H 7.095819 8.254555 8.567910 7.791596 6.555209 45 H 5.426064 6.526895 6.826062 6.107599 4.917587 46 H 6.441024 7.428545 7.307739 6.150732 4.920195 47 H 6.779442 7.936113 8.091525 7.126718 5.814430 48 H 7.832108 8.935126 8.935181 7.822341 6.540125 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619067 6.440078 7.202249 7.211437 33 H 3.172077 3.703037 4.116870 4.106656 3.623226 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340942 9.144512 10.515103 11.166611 10.527343 38 H 10.056285 10.630402 12.016022 12.851381 12.390607 39 H 8.145705 8.175639 9.457360 10.594634 10.579485 40 H 5.894193 6.118578 7.456566 8.468922 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653529 4.732292 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402895 48 H 2.666445 3.192164 3.926549 4.232580 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474622 0.000000 33 H 3.117319 4.163052 0.000000 34 H 4.435089 5.036646 4.986971 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860574 8.756930 8.545836 5.217595 5.207685 37 H 9.150212 8.398920 9.278570 5.632681 6.818060 38 H 11.044912 9.150100 10.910397 7.023272 8.942724 39 H 9.441986 7.419298 9.515350 5.019758 8.084180 40 H 7.127341 6.491075 7.595136 2.753089 5.630433 41 H 3.369629 5.282306 4.264255 3.172370 4.523660 42 H 3.390745 7.983880 4.873758 6.933489 6.066398 43 H 2.136478 7.999741 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675541 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022571 46 H 4.247107 7.425424 6.268186 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875614 2.512435 48 H 3.062673 7.887868 5.748528 3.742692 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312334 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087245 7.326268 5.427381 42 H 11.096039 12.249673 13.922761 11.569309 9.486828 43 H 9.734049 11.176895 13.144236 11.544609 9.236353 44 H 6.031459 7.107698 9.061889 8.306687 6.113732 45 H 4.832179 5.528407 7.345201 6.678915 4.606640 46 H 5.807445 6.876695 8.453532 6.377390 4.041543 47 H 5.372298 6.965105 8.864928 7.545355 5.158023 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994778 4.537598 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054791 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845124063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000024 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2742. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3164 1611. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2818 2697. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000019 0.000000599 0.000000306 2 9 0.000000223 0.000001084 0.000000628 3 9 -0.000000408 0.000000434 -0.000000041 4 8 -0.000000091 0.000000029 -0.000000297 5 7 0.000000505 -0.000000153 0.000000144 6 7 0.000000859 -0.000000619 0.000000522 7 7 0.000000749 -0.000000625 0.000000450 8 7 -0.000000109 -0.000000013 -0.000000128 9 7 -0.000000422 -0.000001999 -0.000001095 10 6 0.000000859 -0.000000620 0.000000123 11 6 0.000001046 0.000000214 0.000000622 12 6 0.000000424 0.000000055 0.000000320 13 6 0.000000089 0.000000368 0.000000224 14 6 -0.000000165 0.000000562 0.000000144 15 6 -0.000000555 0.000000780 -0.000000017 16 6 -0.000000207 0.000000395 0.000000012 17 6 -0.000000045 0.000000238 -0.000000044 18 6 -0.000000224 -0.000000102 0.000000035 19 6 -0.000000420 -0.000001641 -0.000000974 20 6 -0.000000188 -0.000000485 -0.000000319 21 6 -0.000000076 -0.000000655 -0.000000387 22 6 -0.000000070 -0.000001072 -0.000000562 23 6 -0.000000319 -0.000001285 -0.000000661 24 6 -0.000000485 -0.000001100 -0.000000750 25 6 -0.000000379 -0.000000745 -0.000000530 26 6 0.000000043 0.000000511 0.000000329 27 6 -0.000000076 0.000000344 -0.000000023 28 6 -0.000000226 0.000000606 0.000000061 29 6 -0.000000043 0.000000921 0.000000394 30 6 0.000000177 0.000001065 0.000000463 31 6 0.000000080 0.000000969 0.000000348 32 1 0.000000893 -0.000001071 0.000000179 33 1 0.000000840 0.000000182 0.000000696 34 1 -0.000000154 -0.000000190 -0.000000052 35 1 -0.000000045 0.000000893 0.000000347 36 1 0.000000037 0.000000183 0.000000050 37 1 0.000000085 -0.000000489 -0.000000161 38 1 -0.000000028 -0.000001175 -0.000000507 39 1 -0.000000594 -0.000001285 -0.000000909 40 1 -0.000000495 -0.000000590 -0.000000585 41 1 -0.000000259 0.000000085 -0.000000110 42 1 -0.000000086 0.000001059 0.000000414 43 1 0.000000225 0.000001349 0.000000723 44 1 0.000000575 0.000000450 0.000000553 45 1 0.000000479 0.000000054 0.000000410 46 1 -0.000000696 0.000000526 -0.000000260 47 1 -0.000000708 0.000000975 -0.000000070 48 1 -0.000000595 0.000000983 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001999 RMS 0.000000588 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 0.000000052 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= 2.68D-11 DEPred=-1.15D-11 R=-2.33D+00 Trust test=-2.33D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-4.14904848D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 -0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 -0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11187 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 -0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 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3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000026 0.000004 NO Predicted change in Energy=-1.542935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979012 6.698544 2 9 0 -1.994851 10.816554 2.790161 3 9 0 2.389862 9.347522 -0.042763 4 8 0 1.083863 8.428603 4.478996 5 7 0 1.111214 11.213436 5.091373 6 7 0 2.123748 10.940271 5.942227 7 7 0 2.684195 12.647524 4.567204 8 7 0 -0.489079 7.380158 6.492149 9 7 0 3.766013 4.200573 11.973165 10 6 0 3.039600 11.825028 5.587915 11 6 0 1.462951 12.228924 4.281332 12 6 0 -0.109882 10.438917 5.113597 13 6 0 -0.053384 9.196317 4.181822 14 6 0 -1.352370 8.343987 4.379152 15 6 0 -1.368971 7.118749 3.455542 16 6 0 -1.474969 7.895316 5.809768 17 6 0 -2.183588 7.277628 8.053904 18 6 0 -0.863878 7.030630 7.772013 19 6 0 2.981153 4.682662 11.262832 20 6 0 0.123823 6.434239 8.682000 21 6 0 -0.110421 6.363713 10.063711 22 6 0 0.820139 5.787995 10.913047 23 6 0 2.016446 5.274521 10.390344 24 6 0 2.266061 5.346393 9.012741 25 6 0 1.325711 5.921513 8.172205 26 6 0 0.070948 9.646302 2.730036 27 6 0 1.187498 9.285903 1.973628 28 6 0 1.301720 9.710973 0.658690 29 6 0 0.337334 10.494438 0.043748 30 6 0 -0.781223 10.861125 0.785602 31 6 0 -0.893293 10.436209 2.099750 32 1 0 3.996167 11.881753 6.090235 33 1 0 0.807115 12.628795 3.520630 34 1 0 0.900370 7.982357 5.329518 35 1 0 -2.211012 8.978544 4.143415 36 1 0 -2.733784 7.069906 8.960448 37 1 0 -1.020506 6.777296 10.485577 38 1 0 0.631019 5.740888 11.980038 39 1 0 3.191113 4.949387 8.608501 40 1 0 1.514285 5.970366 7.105657 41 1 0 1.960591 8.673588 2.420559 42 1 0 0.460216 10.807779 -0.986850 43 1 0 -1.568145 11.472149 0.357355 44 1 0 -0.941391 11.088175 4.835035 45 1 0 -0.252757 10.114972 6.145856 46 1 0 -0.488797 6.497077 3.635188 47 1 0 -2.263930 6.518195 3.637240 48 1 0 -1.370859 7.426651 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926370 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446421 3.885967 5.610341 2.851500 0.000000 6 N 5.936393 5.187840 6.199014 3.087213 1.350480 7 N 7.632551 5.329522 5.677010 4.513107 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383736 9 N 9.349359 12.699856 13.144102 9.012921 10.177784 10 C 7.217040 5.847234 6.185849 4.073120 2.083091 11 C 6.596604 4.021787 5.278203 3.824293 1.345771 12 C 4.088683 3.015638 5.833344 2.422624 1.446184 13 C 4.036794 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715613 3.808966 5.597713 2.963034 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267828 17 C 1.714705 6.345598 9.526643 4.978047 5.926458 18 C 2.543279 6.358551 8.776420 4.073326 5.346278 19 C 8.189045 11.583238 12.244469 7.978233 9.177940 20 C 3.982949 7.642463 9.473312 4.750201 6.058736 21 C 4.699425 8.734037 10.830298 6.072819 7.052401 22 C 6.073969 9.959511 11.626007 6.959840 7.963167 23 C 6.764814 10.225821 11.206181 6.764760 8.010571 24 C 6.297194 9.316574 9.900834 5.608249 7.150734 25 C 4.981850 7.997122 8.964131 4.470322 6.127152 26 C 5.267682 2.375002 3.626988 2.359587 3.018937 27 C 6.424918 3.624496 2.348469 2.650014 3.666271 28 C 7.595265 4.078340 1.344689 4.035675 4.684267 29 C 7.843590 3.617407 2.352822 4.949385 5.156973 30 C 6.931104 2.343744 3.610120 4.799674 4.716472 31 C 5.610744 1.354533 4.068748 3.687877 3.684011 32 H 8.004074 6.922242 6.827606 4.796024 3.125272 33 H 6.778767 3.415965 5.096038 4.317021 2.136106 34 H 4.101051 4.781561 5.739657 0.977851 3.246697 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256434 10.606465 6.041846 6.850007 37 H 4.423625 8.745536 11.361453 6.575272 7.302124 38 H 6.770362 10.821803 12.674742 7.980884 8.810964 39 H 7.122467 9.755561 9.738068 5.796400 7.478936 40 H 4.926277 7.377200 7.954353 3.623195 5.631127 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877061 4.504802 2.597534 5.993737 6.126430 43 H 7.373267 2.555470 4.509984 5.769250 5.445808 44 H 4.151660 2.316261 6.157924 3.361807 2.072339 45 H 3.496622 3.845490 6.772844 2.721914 2.044255 46 H 4.208796 4.651898 5.471658 2.629841 5.188887 47 H 3.463764 4.389287 6.573073 3.945368 5.962499 48 H 4.611299 3.468074 4.882078 3.364855 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450133 6.443619 0.000000 9 N 9.191996 11.285814 7.632634 0.000000 10 C 1.321785 1.358185 5.746832 9.971530 0.000000 11 C 2.203600 1.322266 5.675268 11.354419 2.087131 12 C 2.434561 3.603242 3.376420 10.049537 3.473545 13 C 3.298531 4.421956 2.970837 10.012506 4.295785 14 C 4.611647 5.903359 2.477700 10.051605 5.733075 15 C 5.743407 6.944876 3.172307 10.365024 6.792023 16 C 4.715937 6.436310 1.304995 8.894183 5.989423 17 C 6.035502 8.042896 2.306719 7.760582 7.351302 18 C 5.249697 7.376254 1.378657 6.862565 6.556956 19 C 8.258429 10.409546 6.486787 1.163181 9.122581 20 C 5.640070 7.879846 2.462896 5.393197 6.865546 21 C 6.551567 8.803849 3.732639 4.832384 7.731839 22 C 7.276977 9.528776 4.877844 3.510261 8.350377 23 C 7.204025 9.418918 5.089920 2.592233 8.186531 24 C 6.382773 8.558280 4.252103 3.510965 7.368887 25 C 5.549558 7.751177 2.871183 4.833633 6.668392 26 C 4.025732 4.383102 4.427475 11.346582 4.661246 27 C 4.400373 4.501915 5.182645 11.510868 4.789626 28 C 5.486590 5.080457 6.532144 12.823985 5.637971 29 C 6.179167 5.532196 7.208577 13.916881 6.309557 30 C 5.919114 5.431469 6.690827 13.791370 6.212086 31 C 4.911338 4.876132 5.366191 12.572852 5.437257 32 H 2.101011 2.151116 6.367364 9.677932 1.081925 33 H 3.232455 2.149208 6.169136 12.297779 3.147015 34 H 3.259037 5.052419 1.909168 8.164058 4.405587 35 H 5.086673 6.132215 3.322114 10.948005 6.144752 36 H 6.905433 8.931121 3.350740 7.717312 8.204701 37 H 6.918001 9.122036 4.073491 5.635883 8.121031 38 H 8.106601 10.337663 5.835987 3.492965 9.147527 39 H 6.643717 8.709212 4.891973 3.494596 7.511413 40 H 5.140523 7.238569 2.525345 5.647573 6.237563 41 H 4.191256 4.574261 4.924601 10.701388 4.596518 42 H 7.127202 6.259254 8.281617 14.917958 7.135514 43 H 6.715934 6.098092 7.452817 14.705649 6.979584 44 H 3.262335 3.955777 4.086565 10.979601 4.118018 45 H 2.523958 4.187081 2.766763 9.224325 3.751694 46 H 5.647105 6.983160 2.990327 9.638423 6.682049 47 H 6.642247 7.932052 3.470387 10.546053 7.752099 48 H 6.087266 6.954636 4.179376 11.327149 6.993951 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392032 1.554173 0.000000 14 C 4.798784 2.543996 1.566132 0.000000 15 C 5.900474 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969516 2.522640 1.504326 2.481265 17 C 7.214214 4.789511 4.817899 3.915590 4.672663 18 C 6.679914 4.387723 4.270430 3.670836 4.346816 19 C 10.391937 8.972294 8.928728 8.920189 9.263470 20 C 7.398481 5.368945 5.283188 4.933638 5.478399 21 C 8.385231 6.411780 6.528668 6.146391 6.769190 22 C 9.267061 7.491972 7.595333 7.344703 7.885271 23 C 9.273085 7.683510 7.629576 7.543538 7.934338 24 C 8.390498 6.839754 6.598448 6.599148 6.872930 25 C 7.412230 5.641184 5.343163 5.237150 5.562517 26 C 3.318754 2.518393 1.525001 2.538000 2.998041 27 C 3.750032 3.587763 2.534549 3.622800 3.664445 28 C 4.414702 4.729557 3.809677 4.770187 4.655598 29 C 4.715143 5.089838 4.354474 5.125941 5.093828 30 C 4.373479 4.400057 3.851707 4.424455 4.634588 31 C 3.677636 3.114002 2.564723 3.127909 3.615243 32 H 3.132067 4.460407 5.220390 6.637050 7.642808 33 H 1.081057 2.859019 3.599936 4.874424 5.924541 34 H 4.410048 2.664943 1.923682 2.471601 3.067167 35 H 4.907340 2.736547 2.168930 1.093389 2.154307 36 H 8.131554 5.747466 5.877196 4.951753 5.671781 37 H 8.624411 6.564670 6.820874 6.312930 7.046944 38 H 10.102316 8.352750 8.556902 8.275471 8.863718 39 H 8.643066 7.296977 6.939644 7.074881 7.214810 40 H 6.866513 5.155014 4.627435 4.613634 4.791168 41 H 4.043579 3.828276 2.726058 3.862698 3.817682 42 H 5.547870 6.138120 5.438361 6.176546 6.057203 43 H 5.015759 5.080938 4.701113 5.099687 5.347011 44 H 2.718226 1.091119 2.189606 2.811992 4.224000 45 H 3.299833 1.091289 2.177408 2.732540 4.178645 46 H 6.089407 4.226981 2.788241 2.170327 1.092454 47 H 6.849592 4.710798 3.515027 2.171380 1.092991 48 H 5.882600 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944534 3.764649 2.452510 2.425280 25 C 4.161828 3.764070 2.486884 3.718496 1.402609 26 C 3.865302 6.247970 5.756490 10.291531 6.763581 27 C 4.872210 7.236515 6.551006 10.521233 7.366522 28 C 6.127007 8.529814 7.904013 11.855473 8.746310 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875334 8.224129 7.968028 12.731898 9.097777 31 C 4.534172 6.862466 6.616147 11.492462 7.770219 32 H 6.775224 7.952568 7.069781 8.922607 7.168522 33 H 5.731830 7.624294 7.225367 11.305271 8.091919 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829047 2.741556 2.729861 4.583109 2.163347 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187384 5.883511 4.634031 2.675948 3.408585 40 H 3.784230 4.035142 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270168 9.754733 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786902 8.671807 13.628010 9.876387 44 H 3.380704 5.140471 5.009543 9.886027 6.131309 45 H 2.556096 3.926739 3.539918 8.133364 4.485715 46 H 2.767021 4.796522 4.187921 8.574007 5.084246 47 H 2.690502 4.482200 4.395349 9.435557 5.581937 48 H 3.436352 5.706920 5.403329 10.241736 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036857 9.077967 9.032040 7.923391 6.713098 27 C 8.699036 9.606431 9.360526 8.138314 7.054118 28 C 10.082297 10.989700 10.719050 9.474686 8.415075 29 C 10.847259 11.854340 11.709782 10.519753 9.378718 30 C 10.332473 11.439674 11.458105 10.362627 9.132406 31 C 8.979019 10.110190 10.190365 9.147523 7.885503 32 H 7.943635 8.395269 8.128083 7.365137 6.854954 33 H 9.105220 10.071968 10.136113 9.237163 8.178858 34 H 5.104340 5.999788 5.847218 4.730702 3.536786 35 H 6.804390 8.074366 8.403291 7.546326 6.171304 36 H 2.932223 4.252800 5.275671 5.288827 4.291810 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248781 9.041550 8.664540 7.390562 6.407684 42 H 11.924355 12.920345 12.746738 11.536014 10.416955 43 H 11.065009 12.224407 12.325614 11.275714 10.012784 44 H 7.095781 8.254522 8.567896 7.791601 6.555216 45 H 5.426029 6.526864 6.826048 6.107604 4.917596 46 H 6.441029 7.428549 7.307737 6.150722 4.920186 47 H 6.779454 7.936123 8.091524 7.126707 5.814418 48 H 7.832111 8.935127 8.935178 7.822335 6.540119 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629878 5.619031 6.440031 7.202202 7.211398 33 H 3.172104 3.703084 4.116918 4.106688 3.623238 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302217 8.312807 9.601027 10.033281 9.220301 37 H 8.340917 9.144489 10.515080 11.166588 10.527319 38 H 10.056265 10.630383 12.016003 12.851362 12.390587 39 H 8.145722 8.175658 9.457378 10.594652 10.579502 40 H 5.894216 6.118603 7.456588 8.468943 8.314564 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995999 4.936607 4.994407 4.058955 45 H 3.462985 4.491011 5.717394 6.142306 5.437678 46 H 3.324189 3.653532 4.732295 5.436895 5.220208 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926552 4.232583 3.843514 31 32 33 34 35 31 C 0.000000 32 H 6.474595 0.000000 33 H 3.117325 4.163051 0.000000 34 H 4.435090 5.036659 4.986999 0.000000 35 H 2.835090 7.123749 4.777163 3.475619 0.000000 36 H 7.860571 8.756954 8.545808 5.217595 5.207686 37 H 9.150187 8.398900 9.278509 5.632662 6.818051 38 H 11.044892 9.150094 10.910355 7.023257 8.942718 39 H 9.442003 7.419398 9.515418 5.019774 8.084185 40 H 7.127362 6.491172 7.595208 2.753119 5.630439 41 H 3.369630 5.282274 4.264308 3.172367 4.523660 42 H 3.390745 7.983827 4.873788 6.933488 6.066398 43 H 2.136478 7.999703 4.121407 6.557029 4.578820 44 H 2.812322 5.156042 2.675526 3.644545 2.557503 45 H 4.109069 4.601952 3.786085 2.558156 3.022581 46 H 4.247110 7.425421 6.268211 2.646997 3.063004 47 H 4.426438 8.600799 6.839908 3.875612 2.512435 48 H 3.062676 7.887855 5.748546 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312350 0.000000 38 H 4.712336 2.456641 0.000000 39 H 6.302768 4.960081 4.306718 0.000000 40 H 4.763961 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804964 10.087226 7.326287 5.427407 42 H 11.096038 12.249650 13.922742 11.569326 9.486849 43 H 9.734047 11.176871 13.144217 11.544625 9.236372 44 H 6.031434 7.107642 9.061844 8.306706 6.113758 45 H 4.832169 5.528355 7.345159 6.678932 4.606671 46 H 5.807451 6.876705 8.453539 6.377376 4.041524 47 H 5.372308 6.965125 8.864943 7.545336 5.157998 48 H 6.703057 8.112085 9.924219 8.087372 5.702727 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481231 5.994787 4.537606 0.000000 45 H 4.566655 7.201653 6.089245 1.771889 0.000000 46 H 3.494570 6.391088 6.054794 4.766829 4.410026 47 H 4.896183 6.870495 5.981924 4.905970 4.824394 48 H 3.557189 5.128731 4.539439 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844734382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000026 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2849 2421. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000038 0.000000652 0.000000202 2 9 0.000000396 0.000001020 0.000000646 3 9 -0.000000318 0.000000403 -0.000000096 4 8 -0.000000140 -0.000000073 0.000000110 5 7 0.000000694 -0.000000097 0.000000582 6 7 0.000000555 -0.000000502 0.000000005 7 7 0.000001127 -0.000000337 0.000000533 8 7 -0.000000194 0.000000070 -0.000000109 9 7 -0.000000398 -0.000002008 -0.000001067 10 6 0.000000860 -0.000000727 0.000000380 11 6 0.000000707 -0.000000331 0.000000375 12 6 0.000000450 0.000000268 0.000000423 13 6 -0.000000023 0.000000257 0.000000098 14 6 -0.000000140 0.000000672 0.000000142 15 6 -0.000000587 0.000000774 -0.000000114 16 6 -0.000000131 0.000000432 0.000000145 17 6 -0.000000062 0.000000167 0.000000115 18 6 -0.000000100 -0.000000082 -0.000000261 19 6 -0.000000469 -0.000001619 -0.000001011 20 6 -0.000000206 -0.000000506 -0.000000374 21 6 -0.000000076 -0.000000703 -0.000000211 22 6 -0.000000143 -0.000001067 -0.000000494 23 6 -0.000000245 -0.000001307 -0.000000747 24 6 -0.000000401 -0.000001116 -0.000000666 25 6 -0.000000351 -0.000000703 -0.000000583 26 6 -0.000000043 0.000000563 0.000000112 27 6 -0.000000241 0.000000411 0.000000098 28 6 -0.000000165 0.000000555 0.000000130 29 6 -0.000000076 0.000000927 0.000000293 30 6 0.000000056 0.000001104 0.000000566 31 6 0.000000187 0.000000824 0.000000550 32 1 0.000000939 -0.000001027 0.000000220 33 1 0.000000839 0.000000235 0.000000616 34 1 -0.000000153 -0.000000057 -0.000000246 35 1 0.000000007 0.000000858 0.000000340 36 1 -0.000000055 0.000000188 0.000000087 37 1 0.000000061 -0.000000541 -0.000000161 38 1 -0.000000053 -0.000001204 -0.000000524 39 1 -0.000000594 -0.000001244 -0.000000923 40 1 -0.000000470 -0.000000576 -0.000000540 41 1 -0.000000299 0.000000126 -0.000000169 42 1 -0.000000087 0.000001089 0.000000343 43 1 0.000000221 0.000001372 0.000000684 44 1 0.000000605 0.000000422 0.000000594 45 1 0.000000484 0.000000005 0.000000261 46 1 -0.000000715 0.000000520 -0.000000263 47 1 -0.000000692 0.000000979 -0.000000079 48 1 -0.000000598 0.000000935 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000049 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -4.55D-13 DEPred=-1.54D-11 R= 2.95D-02 Trust test= 2.95D-02 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-4.16404603D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726750D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -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 0.000027 0.000004 NO Predicted change in Energy=-1.638362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979012 6.698546 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347510 -0.042773 4 8 0 1.083860 8.428610 4.478997 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123734 10.940275 5.942255 7 7 0 2.684230 12.647491 4.567206 8 7 0 -0.489078 7.380168 6.492153 9 7 0 3.766020 4.200581 11.973164 10 6 0 3.039604 11.825014 5.587944 11 6 0 1.462987 12.228897 4.281316 12 6 0 -0.109883 10.438927 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118755 3.455546 16 6 0 -1.474969 7.895325 5.809772 17 6 0 -2.183589 7.277626 8.053905 18 6 0 -0.863877 7.030634 7.772015 19 6 0 2.981159 4.682669 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363677 10.063707 22 6 0 0.820124 5.787960 10.913042 23 6 0 2.016451 5.274527 10.390344 24 6 0 2.266083 5.346437 9.012746 25 6 0 1.325731 5.921555 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187489 9.285899 1.973622 28 6 0 1.301708 9.710966 0.658682 29 6 0 0.337322 10.494430 0.043740 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436209 2.099747 32 1 0 3.996160 11.881739 6.090284 33 1 0 0.807173 12.628759 3.520591 34 1 0 0.900367 7.982367 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069902 8.960447 37 1 0 -1.020538 6.777226 10.485571 38 1 0 0.630990 5.740822 11.980029 39 1 0 3.191150 4.949463 8.608509 40 1 0 1.514319 5.970437 7.105667 41 1 0 1.960582 8.673584 2.420552 42 1 0 0.460201 10.807768 -0.986858 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941385 11.088191 4.835021 45 1 0 -0.252768 10.114986 6.145849 46 1 0 -0.488805 6.497082 3.635191 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370870 7.426655 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446425 3.885975 5.610349 2.851490 0.000000 6 N 5.936381 5.187849 6.199054 3.087219 1.350480 7 N 7.632557 5.329544 5.677010 4.513083 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177775 10 C 7.217032 5.847251 6.185885 4.073114 2.083092 11 C 6.596618 4.021805 5.278182 3.824264 1.345771 12 C 4.088691 3.015634 5.833346 2.422624 1.446184 13 C 4.036796 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808964 5.597710 2.963038 5.059023 16 C 1.737351 4.233431 7.162257 2.933081 4.267824 17 C 1.714705 6.345603 9.526643 4.978048 5.926461 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189045 11.583240 12.244471 7.978234 9.177932 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734052 10.830310 6.072832 7.052424 22 C 6.073968 9.959524 11.626018 6.959851 7.963185 23 C 6.764815 10.225824 11.206183 6.764761 8.010564 24 C 6.297196 9.316566 9.900824 5.608237 7.150700 25 C 4.981853 7.997112 8.964120 4.470308 6.127115 26 C 5.267684 2.375001 3.626988 2.359588 3.018943 27 C 6.424918 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035678 4.684277 29 C 7.843590 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687878 3.684021 32 H 8.004059 6.922260 6.827660 4.796023 3.125272 33 H 6.778794 3.415985 5.095980 4.316983 2.136106 34 H 4.101049 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850012 37 H 4.423624 8.745562 11.361475 6.575295 7.302171 38 H 6.770360 10.821823 12.674760 7.980901 8.810997 39 H 7.122470 9.755544 9.738048 5.796379 7.478882 40 H 4.926281 7.377180 7.954329 3.623162 5.631063 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151682 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188885 47 H 3.463755 4.389285 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191977 11.285778 7.632635 0.000000 10 C 1.321785 1.358185 5.746812 9.971494 0.000000 11 C 2.203600 1.322266 5.675256 11.354398 2.087132 12 C 2.434560 3.603242 3.376423 10.049544 3.473545 13 C 3.298539 4.421950 2.970838 10.012510 4.295789 14 C 4.611646 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944870 3.172309 10.365027 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989410 17 C 6.035486 8.042896 2.306719 7.760583 7.351288 18 C 5.249680 7.376242 1.378657 6.862565 6.556936 19 C 8.258410 10.409513 6.486788 1.163181 9.122546 20 C 5.640051 7.879827 2.462897 5.393198 6.865521 21 C 6.551575 8.803863 3.732643 4.832384 7.731844 22 C 7.276982 9.528782 4.877848 3.510261 8.350375 23 C 7.204006 9.418889 5.089921 2.592233 8.186499 24 C 6.382727 8.558216 4.252101 3.510965 7.368823 25 C 5.549510 7.751115 2.871180 4.833634 6.668329 26 C 4.025755 4.383106 4.427476 11.346584 4.661266 27 C 4.400405 4.501913 5.182645 11.510870 4.789651 28 C 5.486626 5.080464 6.532144 12.823988 5.638005 29 C 6.179201 5.532214 7.208577 13.916884 6.309594 30 C 5.919140 5.431493 6.690828 13.791373 6.212118 31 C 4.911358 4.876149 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367339 9.677884 1.081925 33 H 3.232455 2.149209 6.169129 12.297762 3.147015 34 H 3.259033 5.052393 1.909166 8.164060 4.405571 35 H 5.086670 6.132220 3.322115 10.948007 6.144753 36 H 6.905417 8.931124 3.350740 7.717315 8.204688 37 H 6.918031 9.122081 4.073497 5.635882 8.121063 38 H 8.106622 10.337689 5.835991 3.492965 9.147544 39 H 6.643653 8.709118 4.891970 3.494597 7.511323 40 H 5.140448 7.238475 2.525339 5.647573 6.237471 41 H 4.191289 4.574247 4.924601 10.701391 4.596539 42 H 7.127237 6.259275 8.281617 14.917961 7.135554 43 H 6.715957 6.098122 7.452817 14.705652 6.979617 44 H 3.262330 3.955783 4.086576 10.979614 4.118018 45 H 2.523948 4.187081 2.766767 9.224340 3.751688 46 H 5.647112 6.983147 2.990330 9.638426 6.682048 47 H 6.642247 7.932047 3.470388 10.546055 7.752097 48 H 6.087278 6.954634 4.179378 11.327152 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391918 8.972302 8.928732 8.920190 9.263472 20 C 7.398474 5.368955 5.283192 4.933639 5.478399 21 C 8.385256 6.411811 6.528685 6.146397 6.769185 22 C 9.267078 7.491999 7.595348 7.344708 7.885267 23 C 9.273069 7.683518 7.629579 7.543540 7.934339 24 C 8.390450 6.839743 6.598440 6.599147 6.872937 25 C 7.412183 5.641169 5.343153 5.237148 5.562524 26 C 3.318745 2.518393 1.525001 2.537999 2.998039 27 C 3.750013 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715140 5.089838 4.354474 5.125940 5.093825 30 C 4.373486 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859021 3.599917 4.874420 5.924525 34 H 4.410022 2.664943 1.923682 2.471600 3.067170 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624465 6.564718 6.820901 6.312939 7.046936 38 H 10.102352 8.352788 8.556922 8.275477 8.863712 39 H 8.642992 7.296951 6.939627 7.074877 7.214821 40 H 6.866434 5.154978 4.627409 4.613628 4.791182 41 H 4.043550 3.828279 2.726059 3.862697 3.817680 42 H 5.547869 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732535 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717748 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718496 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127007 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616150 11.492465 7.770222 32 H 6.775208 7.952544 7.069753 8.922561 7.168487 33 H 5.731834 7.624317 7.225373 11.305257 8.091919 34 H 2.424962 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675948 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888303 7.131446 6.270168 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876390 44 H 3.380717 5.140495 5.009562 9.886041 6.131327 45 H 2.556095 3.926749 3.539929 8.133379 4.485729 46 H 2.767021 4.796517 4.187920 8.574010 5.084246 47 H 2.690501 4.482192 4.395345 9.435558 5.581935 48 H 3.436352 5.706916 5.403328 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077981 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360529 8.138304 7.054107 28 C 10.082310 10.989713 10.719052 9.474677 8.415064 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332488 11.439688 11.458108 10.362618 9.132397 31 C 8.979034 10.110203 10.190368 9.147515 7.885493 32 H 7.943629 8.395257 8.128039 7.365062 6.854882 33 H 9.105252 10.071992 10.136103 9.237120 8.178816 34 H 5.104352 5.999798 5.847220 4.730693 3.536773 35 H 6.804395 8.074371 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664542 7.390552 6.407673 42 H 11.924369 12.920358 12.746741 11.536006 10.416946 43 H 11.065023 12.224421 12.325617 11.275706 10.012775 44 H 7.095820 8.254556 8.567911 7.791597 6.555209 45 H 5.426065 6.526896 6.826063 6.107599 4.917587 46 H 6.441023 7.428544 7.307739 6.150731 4.920195 47 H 6.779441 7.936113 8.091525 7.126718 5.814431 48 H 7.832108 8.935125 8.935180 7.822341 6.540125 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629903 5.619068 6.440079 7.202250 7.211438 33 H 3.172076 3.703035 4.116868 4.106654 3.623225 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340942 9.144513 10.515103 11.166612 10.527344 38 H 10.056285 10.630402 12.016022 12.851382 12.390607 39 H 8.145704 8.175639 9.457359 10.594633 10.579484 40 H 5.894192 6.118577 7.456565 8.468922 8.314543 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437673 46 H 3.324186 3.653529 4.732292 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402895 48 H 2.666445 3.192164 3.926549 4.232580 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474623 0.000000 33 H 3.117318 4.163052 0.000000 34 H 4.435089 5.036646 4.986970 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860574 8.756929 8.545836 5.217595 5.207685 37 H 9.150213 8.398921 9.278573 5.632682 6.818061 38 H 11.044912 9.150101 10.910399 7.023273 8.942725 39 H 9.441986 7.419297 9.515348 5.019757 8.084180 40 H 7.127340 6.491073 7.595134 2.753088 5.630433 41 H 3.369629 5.282307 4.264252 3.172370 4.523660 42 H 3.390745 7.983881 4.873756 6.933489 6.066398 43 H 2.136478 7.999742 4.121409 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644547 2.557508 45 H 4.109064 4.601945 3.786094 2.558159 3.022571 46 H 4.247108 7.425424 6.268185 2.647002 3.063004 47 H 4.426436 8.600799 6.839899 3.875614 2.512435 48 H 3.062673 7.887869 5.748527 3.742692 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763973 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087245 7.326267 5.427380 42 H 11.096039 12.249673 13.922761 11.569308 9.486827 43 H 9.734050 11.176896 13.144237 11.544609 9.236353 44 H 6.031459 7.107700 9.061890 8.306687 6.113732 45 H 4.832179 5.528409 7.345202 6.678914 4.606639 46 H 5.807445 6.876695 8.453532 6.377389 4.041543 47 H 5.372298 6.965104 8.864927 7.545355 5.158024 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994778 4.537598 0.000000 45 H 4.566661 7.201651 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054791 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845164632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000027 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2047 972. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2444 619. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000622 0.000000263 2 9 0.000000236 0.000001082 0.000000610 3 9 -0.000000388 0.000000430 -0.000000064 4 8 -0.000000143 0.000000040 -0.000000285 5 7 0.000000727 -0.000000112 0.000000189 6 7 0.000000692 -0.000000530 0.000000373 7 7 0.000000790 -0.000000431 0.000000248 8 7 -0.000000247 0.000000021 -0.000000117 9 7 -0.000000459 -0.000001978 -0.000001129 10 6 0.000000826 -0.000000863 0.000000348 11 6 0.000000812 0.000000037 0.000000703 12 6 0.000000510 0.000000101 0.000000340 13 6 0.000000100 0.000000410 0.000000185 14 6 -0.000000187 0.000000562 0.000000160 15 6 -0.000000545 0.000000786 -0.000000019 16 6 -0.000000066 0.000000344 0.000000053 17 6 -0.000000027 0.000000227 -0.000000010 18 6 -0.000000112 -0.000000102 -0.000000057 19 6 -0.000000298 -0.000001713 -0.000000865 20 6 -0.000000203 -0.000000484 -0.000000323 21 6 -0.000000064 -0.000000658 -0.000000414 22 6 -0.000000097 -0.000001063 -0.000000555 23 6 -0.000000388 -0.000001244 -0.000000714 24 6 -0.000000504 -0.000001080 -0.000000806 25 6 -0.000000395 -0.000000742 -0.000000514 26 6 0.000000064 0.000000501 0.000000310 27 6 -0.000000149 0.000000363 0.000000036 28 6 -0.000000205 0.000000577 0.000000099 29 6 -0.000000040 0.000000939 0.000000349 30 6 0.000000128 0.000001080 0.000000498 31 6 0.000000129 0.000000919 0.000000397 32 1 0.000000956 -0.000001036 0.000000186 33 1 0.000000888 0.000000190 0.000000703 34 1 -0.000000136 -0.000000188 -0.000000065 35 1 -0.000000040 0.000000882 0.000000347 36 1 0.000000018 0.000000171 0.000000081 37 1 0.000000074 -0.000000494 -0.000000156 38 1 -0.000000026 -0.000001189 -0.000000498 39 1 -0.000000579 -0.000001282 -0.000000899 40 1 -0.000000492 -0.000000582 -0.000000573 41 1 -0.000000259 0.000000092 -0.000000126 42 1 -0.000000083 0.000001060 0.000000401 43 1 0.000000222 0.000001353 0.000000714 44 1 0.000000579 0.000000435 0.000000560 45 1 0.000000472 0.000000073 0.000000373 46 1 -0.000000706 0.000000529 -0.000000264 47 1 -0.000000712 0.000000967 -0.000000072 48 1 -0.000000597 0.000000976 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001978 RMS 0.000000586 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 0.000000041 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -2.73D-11 DEPred=-1.64D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.44865670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 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-0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.060222D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979011 6.698544 2 9 0 -1.994852 10.816556 2.790160 3 9 0 2.389858 9.347517 -0.042765 4 8 0 1.083862 8.428605 4.478996 5 7 0 1.111217 11.213436 5.091373 6 7 0 2.123745 10.940272 5.942234 7 7 0 2.684205 12.647515 4.567203 8 7 0 -0.489079 7.380161 6.492151 9 7 0 3.766015 4.200576 11.973165 10 6 0 3.039602 11.825023 5.587922 11 6 0 1.462961 12.228916 4.281327 12 6 0 -0.109881 10.438920 5.113595 13 6 0 -0.053385 9.196319 4.181822 14 6 0 -1.352371 8.343990 4.379154 15 6 0 -1.368974 7.118752 3.455543 16 6 0 -1.474969 7.895319 5.809770 17 6 0 -2.183589 7.277627 8.053905 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981155 4.682664 11.262831 20 6 0 0.123824 6.434240 8.682000 21 6 0 -0.110427 6.363700 10.063709 22 6 0 0.820134 5.787983 10.913045 23 6 0 2.016448 5.274523 10.390344 24 6 0 2.266069 5.346408 9.012742 25 6 0 1.325718 5.921528 8.172207 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187496 9.285901 1.973627 28 6 0 1.301717 9.710970 0.658689 29 6 0 0.337331 10.494435 0.043746 30 6 0 -0.781225 10.861124 0.785600 31 6 0 -0.893294 10.436209 2.099749 32 1 0 3.996166 11.881748 6.090246 33 1 0 0.807131 12.628784 3.520619 34 1 0 0.900369 7.982359 5.329519 35 1 0 -2.211013 8.978547 4.143417 36 1 0 -2.733785 7.069904 8.960448 37 1 0 -1.020518 6.777271 10.485575 38 1 0 0.631008 5.740864 11.980035 39 1 0 3.191126 4.949414 8.608504 40 1 0 1.514297 5.970391 7.105660 41 1 0 1.960588 8.673586 2.420558 42 1 0 0.460213 10.807775 -0.986852 43 1 0 -1.568147 11.472149 0.357354 44 1 0 -0.941389 11.088180 4.835032 45 1 0 -0.252759 10.114976 6.145854 46 1 0 -0.488800 6.497079 3.635189 47 1 0 -2.263933 6.518198 3.637242 48 1 0 -1.370864 7.426653 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926372 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446423 3.885969 5.610343 2.851497 0.000000 6 N 5.936392 5.187843 6.199024 3.087215 1.350480 7 N 7.632554 5.329527 5.677008 4.513101 2.192174 8 N 2.556075 5.270759 7.407016 2.761552 4.383733 9 N 9.349359 12.699857 13.144101 9.012921 10.177781 10 C 7.217040 5.847239 6.185857 4.073118 2.083091 11 C 6.596609 4.021792 5.278197 3.824285 1.345771 12 C 4.088686 3.015638 5.833345 2.422624 1.446184 13 C 4.036795 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715611 3.808965 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345600 9.526643 4.978047 5.926460 18 C 2.543279 6.358553 8.776419 4.073326 5.346278 19 C 8.189045 11.583239 12.244468 7.978233 9.177938 20 C 3.982950 7.642464 9.473311 4.750201 6.058735 21 C 4.699424 8.734042 10.830301 6.072823 7.052409 22 C 6.073968 9.959516 11.626009 6.959844 7.963174 23 C 6.764815 10.225822 11.206180 6.764760 8.010569 24 C 6.297195 9.316571 9.900829 5.608244 7.150722 25 C 4.981851 7.997119 8.964126 4.470317 6.127139 26 C 5.267683 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684269 29 C 7.843590 3.617407 2.352822 4.949385 5.156976 30 C 6.931105 2.343744 3.610120 4.799674 4.716475 31 C 5.610746 1.354533 4.068748 3.687877 3.684014 32 H 8.004072 6.922247 6.827618 4.796024 3.125272 33 H 6.778775 3.415970 5.096022 4.317010 2.136106 34 H 4.101051 4.781560 5.739657 0.977851 3.246694 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256437 10.606464 6.041846 6.850010 37 H 4.423625 8.745545 11.361460 6.575280 7.302142 38 H 6.770361 10.821810 12.674747 7.980890 8.810976 39 H 7.122468 9.755555 9.738059 5.796392 7.478917 40 H 4.926279 7.377193 7.954343 3.623183 5.631105 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126433 43 H 7.373269 2.555470 4.509984 5.769250 5.445811 44 H 4.151667 2.316261 6.157923 3.361807 2.072339 45 H 3.496624 3.845489 6.772845 2.721915 2.044254 46 H 4.208794 4.651897 5.471656 2.629842 5.188886 47 H 3.463761 4.389286 6.573072 3.945369 5.962498 48 H 4.611297 3.468072 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450129 6.443615 0.000000 9 N 9.191990 11.285804 7.632634 0.000000 10 C 1.321785 1.358185 5.746827 9.971520 0.000000 11 C 2.203600 1.322266 5.675265 11.354413 2.087132 12 C 2.434560 3.603242 3.376420 10.049538 3.473545 13 C 3.298534 4.421954 2.970837 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051605 5.733075 15 C 5.743408 6.944874 3.172308 10.365025 6.792023 16 C 4.715934 6.436309 1.304995 8.894183 5.989420 17 C 6.035499 8.042897 2.306719 7.760582 7.351300 18 C 5.249693 7.376252 1.378657 6.862565 6.556951 19 C 8.258424 10.409537 6.486787 1.163181 9.122571 20 C 5.640065 7.879841 2.462896 5.393197 6.865540 21 C 6.551572 8.803856 3.732640 4.832384 7.731844 22 C 7.276981 9.528780 4.877845 3.510261 8.350379 23 C 7.204020 9.418910 5.089920 2.592233 8.186523 24 C 6.382757 8.558260 4.252102 3.510965 7.368867 25 C 5.549542 7.751157 2.871182 4.833633 6.668372 26 C 4.025738 4.383102 4.427475 11.346582 4.661251 27 C 4.400381 4.501913 5.182645 11.510867 4.789631 28 C 5.486599 5.080458 6.532143 12.823985 5.637979 29 C 6.179176 5.532200 7.208577 13.916881 6.309566 30 C 5.919120 5.431474 6.690827 13.791370 6.212094 31 C 4.911343 4.876136 5.366191 12.572853 5.437263 32 H 2.101011 2.151116 6.367357 9.677919 1.081925 33 H 3.232455 2.149208 6.169134 12.297774 3.147015 34 H 3.259036 5.052412 1.909168 8.164058 4.405582 35 H 5.086672 6.132216 3.322114 10.948005 6.144752 36 H 6.905430 8.931123 3.350740 7.717313 8.204700 37 H 6.918014 9.122054 4.073493 5.635883 8.121046 38 H 8.106611 10.337674 5.835988 3.492965 9.147536 39 H 6.643694 8.709181 4.891972 3.494596 7.511383 40 H 5.140497 7.238538 2.525343 5.647573 6.237532 41 H 4.191264 4.574256 4.924600 10.701387 4.596523 42 H 7.127211 6.259258 8.281616 14.917957 7.135524 43 H 6.715940 6.098099 7.452817 14.705649 6.979593 44 H 3.262333 3.955779 4.086567 10.979603 4.118018 45 H 2.523955 4.187081 2.766764 9.224328 3.751692 46 H 5.647107 6.983156 2.990328 9.638424 6.682049 47 H 6.642247 7.932050 3.470387 10.546054 7.752098 48 H 6.087270 6.954634 4.179377 11.327150 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900471 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969517 2.522640 1.504326 2.481264 17 C 7.214217 4.789515 4.817901 3.915590 4.672662 18 C 6.679913 4.387726 4.270431 3.670836 4.346816 19 C 10.391931 8.972296 8.928729 8.920189 9.263471 20 C 7.398479 5.368948 5.283189 4.933638 5.478399 21 C 8.385240 6.411790 6.528674 6.146393 6.769188 22 C 9.267067 7.491980 7.595338 7.344705 7.885269 23 C 9.273080 7.683512 7.629576 7.543539 7.934338 24 C 8.390482 6.839749 6.598444 6.599148 6.872933 25 C 7.412215 5.641177 5.343159 5.237149 5.562520 26 C 3.318751 2.518393 1.525001 2.538000 2.998040 27 C 3.750026 3.587763 2.534549 3.622800 3.664444 28 C 4.414698 4.729557 3.809677 4.770186 4.655597 29 C 4.715141 5.089838 4.354474 5.125941 5.093827 30 C 4.373480 4.400057 3.851707 4.424454 4.634587 31 C 3.677637 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220391 6.637050 7.642809 33 H 1.081057 2.859019 3.599931 4.874423 5.924536 34 H 4.410041 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131560 5.747471 5.877197 4.951753 5.671778 37 H 8.624431 6.564686 6.820883 6.312933 7.046941 38 H 10.102330 8.352762 8.556908 8.275473 8.863716 39 H 8.643041 7.296966 6.939637 7.074879 7.214814 40 H 6.866486 5.155000 4.627425 4.613631 4.791173 41 H 4.043571 3.828277 2.726058 3.862698 3.817681 42 H 5.547869 6.138120 5.438361 6.176545 6.057202 43 H 5.015763 5.080938 4.701113 5.099687 5.347010 44 H 2.718228 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089402 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979280 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429052 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161827 3.764071 2.486884 3.718496 1.402609 26 C 3.865302 6.247971 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875335 8.224130 7.968029 12.731898 9.097777 31 C 4.534172 6.862468 6.616148 11.492463 7.770220 32 H 6.775221 7.952563 7.069775 8.922595 7.168513 33 H 5.731831 7.624301 7.225369 11.305267 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829049 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408585 40 H 3.784229 4.035144 2.687722 4.592601 2.152538 41 H 4.888303 7.131444 6.270167 9.754733 6.898843 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786903 8.671808 13.628011 9.876387 44 H 3.380708 5.140478 5.009548 9.886030 6.131314 45 H 2.556097 3.926743 3.539922 8.133368 4.485719 46 H 2.767021 4.796521 4.187921 8.574008 5.084246 47 H 2.690502 4.482197 4.395347 9.435557 5.581936 48 H 3.436352 5.706918 5.403329 10.241737 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077971 9.032041 7.923387 6.713093 27 C 8.699040 9.606435 9.360526 8.138309 7.054113 28 C 10.082300 10.989703 10.719049 9.474682 8.415070 29 C 10.847263 11.854343 11.709782 10.519748 9.378713 30 C 10.332478 11.439679 11.458105 10.362623 9.132402 31 C 8.979024 10.110194 10.190366 9.147520 7.885499 32 H 7.943637 8.395270 8.128072 7.365113 6.854931 33 H 9.105231 10.071976 10.136110 9.237149 8.178844 34 H 5.104344 5.999791 5.847218 4.730699 3.536781 35 H 6.804391 8.074367 8.403291 7.546325 6.171302 36 H 2.932221 4.252799 5.275672 5.288829 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248784 9.041553 8.664539 7.390557 6.407679 42 H 11.924359 12.920349 12.746738 11.536010 10.416951 43 H 11.065014 12.224412 12.325614 11.275711 10.012780 44 H 7.095793 8.254532 8.567899 7.791598 6.555212 45 H 5.426041 6.526874 6.826052 6.107601 4.917591 46 H 6.441027 7.428547 7.307738 6.150726 4.920189 47 H 6.779450 7.936119 8.091525 7.126711 5.814423 48 H 7.832110 8.935127 8.935179 7.822337 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629884 5.619040 6.440043 7.202214 7.211408 33 H 3.172096 3.703071 4.116904 4.106678 3.623234 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033282 9.220302 37 H 8.340925 9.144496 10.515087 11.166596 10.527328 38 H 10.056272 10.630389 12.016009 12.851368 12.390594 39 H 8.145715 8.175650 9.457370 10.594644 10.579495 40 H 5.894207 6.118593 7.456579 8.468935 8.314556 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936605 4.994405 4.058953 45 H 3.462984 4.491011 5.717395 6.142306 5.437677 46 H 3.324187 3.653530 4.732293 5.436893 5.220206 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666446 3.192166 3.926551 4.232582 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474602 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036656 4.986991 0.000000 35 H 2.835091 7.123749 4.777165 3.475619 0.000000 36 H 7.860573 8.756949 8.545816 5.217595 5.207686 37 H 9.150196 8.398912 9.278531 5.632669 6.818054 38 H 11.044899 9.150101 10.910370 7.023262 8.942720 39 H 9.441996 7.419364 9.515395 5.019767 8.084183 40 H 7.127353 6.491139 7.595183 2.753107 5.630436 41 H 3.369629 5.282281 4.264293 3.172367 4.523660 42 H 3.390745 7.983840 4.873779 6.933488 6.066398 43 H 2.136478 7.999713 4.121407 6.557029 4.578821 44 H 2.812321 5.156042 2.675531 3.644546 2.557504 45 H 4.109068 4.601950 3.786088 2.558157 3.022579 46 H 4.247109 7.425422 6.268203 2.646999 3.063004 47 H 4.426437 8.600799 6.839905 3.875613 2.512435 48 H 3.062675 7.887859 5.748540 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312344 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302771 4.960081 4.306718 0.000000 40 H 4.763965 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804971 10.087231 7.326278 5.427396 42 H 11.096039 12.249658 13.922748 11.569319 9.486840 43 H 9.734048 11.176880 13.144223 11.544619 9.236365 44 H 6.031441 7.107661 9.061859 8.306697 6.113747 45 H 4.832173 5.528373 7.345173 6.678924 4.606658 46 H 5.807449 6.876701 8.453537 6.377381 4.041531 47 H 5.372305 6.965118 8.864937 7.545343 5.158007 48 H 6.703055 8.112083 9.924217 8.087375 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994785 4.537605 0.000000 45 H 4.566656 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391086 6.054792 4.766830 4.410027 47 H 4.896182 6.870494 5.981924 4.905972 4.824393 48 H 3.557189 5.128729 4.539437 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845250149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000018 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2849 2421. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1616 1397. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000030 0.000000637 0.000000243 2 9 0.000000370 0.000001027 0.000000659 3 9 -0.000000334 0.000000410 -0.000000084 4 8 -0.000000122 -0.000000087 0.000000075 5 7 0.000000581 -0.000000209 0.000000560 6 7 0.000000623 -0.000000489 0.000000068 7 7 0.000001163 -0.000000417 0.000000615 8 7 -0.000000172 0.000000056 -0.000000117 9 7 -0.000000418 -0.000001996 -0.000001086 10 6 0.000000865 -0.000000639 0.000000270 11 6 0.000000809 -0.000000221 0.000000421 12 6 0.000000432 0.000000227 0.000000405 13 6 0.000000008 0.000000262 0.000000130 14 6 -0.000000136 0.000000659 0.000000141 15 6 -0.000000579 0.000000775 -0.000000103 16 6 -0.000000108 0.000000433 0.000000106 17 6 -0.000000081 0.000000170 0.000000110 18 6 -0.000000160 -0.000000078 -0.000000204 19 6 -0.000000404 -0.000001658 -0.000000957 20 6 -0.000000202 -0.000000513 -0.000000329 21 6 -0.000000090 -0.000000687 -0.000000265 22 6 -0.000000164 -0.000001057 -0.000000495 23 6 -0.000000274 -0.000001294 -0.000000742 24 6 -0.000000396 -0.000001115 -0.000000713 25 6 -0.000000373 -0.000000698 -0.000000582 26 6 -0.000000055 0.000000566 0.000000135 27 6 -0.000000182 0.000000396 0.000000040 28 6 -0.000000192 0.000000571 0.000000120 29 6 -0.000000074 0.000000925 0.000000319 30 6 0.000000097 0.000001091 0.000000532 31 6 0.000000151 0.000000860 0.000000509 32 1 0.000000884 -0.000001038 0.000000188 33 1 0.000000806 0.000000243 0.000000592 34 1 -0.000000170 -0.000000062 -0.000000225 35 1 -0.000000004 0.000000877 0.000000331 36 1 -0.000000021 0.000000191 0.000000058 37 1 0.000000079 -0.000000534 -0.000000164 38 1 -0.000000041 -0.000001201 -0.000000511 39 1 -0.000000585 -0.000001258 -0.000000914 40 1 -0.000000474 -0.000000580 -0.000000549 41 1 -0.000000292 0.000000122 -0.000000163 42 1 -0.000000087 0.000001083 0.000000360 43 1 0.000000223 0.000001367 0.000000695 44 1 0.000000594 0.000000435 0.000000573 45 1 0.000000475 0.000000004 0.000000302 46 1 -0.000000709 0.000000520 -0.000000261 47 1 -0.000000695 0.000000981 -0.000000075 48 1 -0.000000598 0.000000944 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001996 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000039 Search for a local minimum. Step number 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= -1.50D-11 DEPred=-8.06D-12 R= 1.86D+00 Trust test= 1.86D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-2.17993204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98955 0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 -0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 -0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00000 -0.00000 3.11677 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11409 -0.00000 0.00000 0.00000 0.00000 -3.11409 D13 0.03886 -0.00000 0.00000 0.00000 0.00000 0.03886 D14 -1.55657 -0.00000 0.00000 -0.00001 -0.00001 -1.55659 D15 2.58039 -0.00000 0.00000 -0.00002 -0.00002 2.58038 D16 0.54179 -0.00000 0.00000 -0.00002 -0.00002 0.54177 D17 1.55218 -0.00000 0.00000 -0.00002 -0.00002 1.55216 D18 -0.59404 -0.00000 0.00000 -0.00002 -0.00002 -0.59406 D19 -2.63264 -0.00000 0.00000 -0.00002 -0.00002 -2.63266 D20 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 -0.00000 0.00000 -0.00000 -0.00000 3.13177 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D27 -3.12397 0.00000 0.00000 0.00000 0.00000 -3.12397 D28 0.01389 -0.00000 0.00000 -0.00000 -0.00000 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3.13852 D47 -1.08062 0.00000 0.00000 -0.00000 -0.00000 -1.08062 D48 -0.01117 0.00000 0.00000 0.00000 0.00000 -0.01116 D49 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D50 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 D51 -1.05718 0.00000 0.00000 0.00000 0.00000 -1.05718 D52 -2.10988 0.00000 0.00000 0.00000 0.00000 -2.10988 D53 1.04491 0.00000 0.00000 0.00000 0.00000 1.04491 D54 1.00813 0.00000 0.00000 0.00000 0.00000 1.00813 D55 3.10308 0.00000 0.00000 0.00000 0.00000 3.10308 D56 -1.09005 0.00000 0.00000 0.00000 0.00000 -1.09004 D57 -1.13159 0.00000 0.00000 -0.00000 -0.00000 -1.13159 D58 0.96336 -0.00000 0.00000 -0.00000 -0.00000 0.96336 D59 3.05342 -0.00000 0.00000 -0.00000 -0.00000 3.05342 D60 3.08706 -0.00000 0.00000 0.00000 0.00000 3.08706 D61 -1.10117 -0.00000 0.00000 -0.00000 -0.00000 -1.10117 D62 0.98889 -0.00000 0.00000 -0.00000 -0.00000 0.98889 D63 2.36256 0.00000 0.00000 0.00001 0.00001 2.36256 D64 -0.80745 0.00000 0.00000 0.00000 0.00000 -0.80744 D65 -1.76950 0.00000 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0.01315 -0.00000 0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.372566D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979011 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347511 -0.042773 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940274 5.942254 7 7 0 2.684230 12.647491 4.567207 8 7 0 -0.489078 7.380167 6.492152 9 7 0 3.766020 4.200582 11.973165 10 6 0 3.039604 11.825013 5.587943 11 6 0 1.462987 12.228898 4.281317 12 6 0 -0.109882 10.438926 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118756 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981159 4.682670 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363678 10.063707 22 6 0 0.820125 5.787961 10.913042 23 6 0 2.016451 5.274528 10.390344 24 6 0 2.266083 5.346437 9.012746 25 6 0 1.325731 5.921555 8.172210 26 6 0 0.070943 9.646302 2.730032 27 6 0 1.187490 9.285899 1.973622 28 6 0 1.301708 9.710966 0.658683 29 6 0 0.337322 10.494430 0.043741 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436209 2.099747 32 1 0 3.996161 11.881738 6.090282 33 1 0 0.807172 12.628760 3.520593 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020538 6.777227 10.485571 38 1 0 0.630990 5.740824 11.980029 39 1 0 3.191150 4.949462 8.608509 40 1 0 1.514319 5.970437 7.105667 41 1 0 1.960583 8.673584 2.420552 42 1 0 0.460202 10.807769 -0.986858 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941384 11.088191 4.835021 45 1 0 -0.252768 10.114985 6.145849 46 1 0 -0.488805 6.497083 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370871 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446426 3.885975 5.610349 2.851490 0.000000 6 N 5.936382 5.187849 6.199053 3.087219 1.350480 7 N 7.632558 5.329544 5.677010 4.513084 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177773 10 C 7.217033 5.847251 6.185884 4.073113 2.083092 11 C 6.596619 4.021805 5.278183 3.824265 1.345771 12 C 4.088692 3.015635 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808963 5.597710 2.963037 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345603 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189045 11.583240 12.244471 7.978234 9.177931 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734051 10.830310 6.072831 7.052423 22 C 6.073968 9.959523 11.626018 6.959851 7.963184 23 C 6.764815 10.225824 11.206183 6.764761 8.010563 24 C 6.297196 9.316565 9.900824 5.608237 7.150700 25 C 4.981853 7.997112 8.964121 4.470308 6.127115 26 C 5.267685 2.375001 3.626988 2.359588 3.018943 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035677 4.684277 29 C 7.843591 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687878 3.684021 32 H 8.004060 6.922259 6.827658 4.796023 3.125272 33 H 6.778794 3.415985 5.095982 4.316984 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361475 6.575294 7.302170 38 H 6.770360 10.821822 12.674760 7.980901 8.810996 39 H 7.122470 9.755544 9.738048 5.796379 7.478881 40 H 4.926281 7.377180 7.954330 3.623162 5.631063 41 H 6.561191 4.513804 2.589675 2.250744 3.782266 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151683 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721918 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263618 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191976 11.285777 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971493 0.000000 11 C 2.203600 1.322266 5.675256 11.354397 2.087132 12 C 2.434560 3.603242 3.376423 10.049543 3.473545 13 C 3.298539 4.421950 2.970838 10.012509 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944870 3.172309 10.365027 6.792024 16 C 4.715925 6.436303 1.304995 8.894184 5.989410 17 C 6.035487 8.042896 2.306719 7.760583 7.351289 18 C 5.249680 7.376243 1.378657 6.862565 6.556936 19 C 8.258409 10.409512 6.486788 1.163181 9.122545 20 C 5.640051 7.879827 2.462897 5.393198 6.865520 21 C 6.551574 8.803862 3.732643 4.832384 7.731843 22 C 7.276981 9.528781 4.877847 3.510261 8.350374 23 C 7.204005 9.418888 5.089921 2.592233 8.186498 24 C 6.382726 8.558216 4.252101 3.510965 7.368823 25 C 5.549509 7.751115 2.871180 4.833634 6.668329 26 C 4.025754 4.383106 4.427476 11.346584 4.661265 27 C 4.400404 4.501913 5.182645 11.510870 4.789650 28 C 5.486625 5.080463 6.532144 12.823988 5.638004 29 C 6.179200 5.532214 7.208577 13.916884 6.309593 30 C 5.919139 5.431492 6.690828 13.791373 6.212118 31 C 4.911358 4.876149 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367339 9.677883 1.081925 33 H 3.232455 2.149209 6.169129 12.297761 3.147015 34 H 3.259032 5.052394 1.909166 8.164060 4.405571 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905418 8.931124 3.350740 7.717315 8.204689 37 H 6.918030 9.122080 4.073497 5.635882 8.121062 38 H 8.106620 10.337688 5.835991 3.492965 9.147543 39 H 6.643652 8.709118 4.891970 3.494597 7.511323 40 H 5.140448 7.238476 2.525339 5.647573 6.237471 41 H 4.191288 4.574247 4.924601 10.701390 4.596538 42 H 7.127237 6.259275 8.281617 14.917960 7.135553 43 H 6.715957 6.098121 7.452817 14.705652 6.979616 44 H 3.262331 3.955783 4.086576 10.979613 4.118018 45 H 2.523949 4.187082 2.766766 9.224339 3.751688 46 H 5.647111 6.983147 2.990330 9.638427 6.682048 47 H 6.642247 7.932047 3.470389 10.546056 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798781 2.543996 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391917 8.972301 8.928732 8.920190 9.263473 20 C 7.398473 5.368954 5.283192 4.933639 5.478399 21 C 8.385255 6.411810 6.528684 6.146396 6.769185 22 C 9.267076 7.491998 7.595347 7.344708 7.885268 23 C 9.273068 7.683517 7.629579 7.543540 7.934340 24 C 8.390450 6.839742 6.598440 6.599147 6.872937 25 C 7.412183 5.641169 5.343153 5.237148 5.562525 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750013 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220395 6.637048 7.642812 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410023 2.664942 1.923682 2.471600 3.067171 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951753 5.671775 37 H 8.624463 6.564717 6.820900 6.312939 7.046937 38 H 10.102351 8.352787 8.556922 8.275477 8.863712 39 H 8.642992 7.296951 6.939627 7.074877 7.214821 40 H 6.866434 5.154978 4.627410 4.613628 4.791182 41 H 4.043551 3.828278 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732535 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127007 8.529815 7.904014 11.855475 8.746311 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731900 9.097779 31 C 4.534172 6.862470 6.616150 11.492465 7.770222 32 H 6.775208 7.952545 7.069754 8.922560 7.168487 33 H 5.731834 7.624316 7.225373 11.305256 8.091918 34 H 2.424962 4.174891 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675948 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380717 5.140495 5.009562 9.886040 6.131326 45 H 2.556095 3.926749 3.539929 8.133378 4.485728 46 H 2.767021 4.796517 4.187920 8.574011 5.084247 47 H 2.690501 4.482192 4.395345 9.435558 5.581935 48 H 3.436352 5.706916 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360529 8.138304 7.054107 28 C 10.082310 10.989712 10.719052 9.474677 8.415064 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439687 11.458108 10.362618 9.132397 31 C 8.979033 10.110203 10.190368 9.147515 7.885493 32 H 7.943629 8.395257 8.128039 7.365061 6.854882 33 H 9.105251 10.071990 10.136102 9.237120 8.178816 34 H 5.104351 5.999798 5.847220 4.730693 3.536773 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664542 7.390552 6.407673 42 H 11.924368 12.920357 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325617 11.275706 10.012775 44 H 7.095819 8.254555 8.567910 7.791596 6.555209 45 H 5.426064 6.526895 6.826062 6.107599 4.917586 46 H 6.441024 7.428545 7.307740 6.150732 4.920196 47 H 6.779442 7.936113 8.091525 7.126719 5.814431 48 H 7.832108 8.935126 8.935181 7.822341 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619067 6.440078 7.202249 7.211437 33 H 3.172077 3.703037 4.116870 4.106656 3.623226 34 H 3.195930 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340942 9.144512 10.515103 11.166611 10.527343 38 H 10.056285 10.630402 12.016022 12.851381 12.390607 39 H 8.145704 8.175639 9.457359 10.594634 10.579484 40 H 5.894192 6.118578 7.456565 8.468922 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653529 4.732291 5.436891 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402895 48 H 2.666445 3.192164 3.926549 4.232580 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474622 0.000000 33 H 3.117319 4.163051 0.000000 34 H 4.435089 5.036646 4.986970 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860575 8.756930 8.545836 5.217595 5.207686 37 H 9.150212 8.398920 9.278571 5.632681 6.818061 38 H 11.044912 9.150100 10.910397 7.023272 8.942724 39 H 9.441986 7.419296 9.515348 5.019757 8.084180 40 H 7.127340 6.491073 7.595135 2.753088 5.630433 41 H 3.369629 5.282306 4.264254 3.172370 4.523660 42 H 3.390745 7.983880 4.873758 6.933489 6.066398 43 H 2.136478 7.999741 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675541 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022570 46 H 4.247107 7.425424 6.268186 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875614 2.512435 48 H 3.062673 7.887868 5.748528 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087244 7.326267 5.427380 42 H 11.096040 12.249673 13.922761 11.569309 9.486828 43 H 9.734050 11.176895 13.144236 11.544609 9.236353 44 H 6.031459 7.107699 9.061889 8.306686 6.113732 45 H 4.832179 5.528407 7.345201 6.678914 4.606640 46 H 5.807445 6.876696 8.453532 6.377390 4.041543 47 H 5.372298 6.965105 8.864928 7.545355 5.158024 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994778 4.537597 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845236702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000017 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 457. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 457. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2459 1406. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000073 0.000000624 0.000000268 2 9 0.000000252 0.000001075 0.000000608 3 9 -0.000000380 0.000000426 -0.000000065 4 8 -0.000000125 0.000000032 -0.000000257 5 7 0.000000682 -0.000000166 0.000000280 6 7 0.000000687 -0.000000558 0.000000331 7 7 0.000000887 -0.000000503 0.000000426 8 7 -0.000000209 0.000000017 -0.000000112 9 7 -0.000000490 -0.000001956 -0.000001157 10 6 0.000000862 -0.000000721 0.000000235 11 6 0.000000801 0.000000047 0.000000606 12 6 0.000000477 0.000000154 0.000000342 13 6 0.000000068 0.000000373 0.000000182 14 6 -0.000000187 0.000000573 0.000000143 15 6 -0.000000553 0.000000779 -0.000000025 16 6 -0.000000084 0.000000356 0.000000067 17 6 -0.000000030 0.000000223 0.000000002 18 6 -0.000000125 -0.000000094 -0.000000087 19 6 -0.000000111 -0.000001834 -0.000000691 20 6 -0.000000192 -0.000000496 -0.000000310 21 6 -0.000000086 -0.000000642 -0.000000440 22 6 -0.000000246 -0.000000997 -0.000000495 23 6 -0.000000433 -0.000001213 -0.000000783 24 6 -0.000000464 -0.000001078 -0.000000940 25 6 -0.000000443 -0.000000711 -0.000000538 26 6 0.000000059 0.000000510 0.000000289 27 6 -0.000000154 0.000000366 0.000000044 28 6 -0.000000202 0.000000580 0.000000102 29 6 -0.000000049 0.000000935 0.000000356 30 6 0.000000130 0.000001079 0.000000500 31 6 0.000000125 0.000000918 0.000000415 32 1 0.000000934 -0.000001055 0.000000189 33 1 0.000000853 0.000000203 0.000000681 34 1 -0.000000136 -0.000000180 -0.000000085 35 1 -0.000000040 0.000000877 0.000000351 36 1 0.000000014 0.000000179 0.000000069 37 1 0.000000094 -0.000000501 -0.000000152 38 1 -0.000000009 -0.000001191 -0.000000470 39 1 -0.000000558 -0.000001304 -0.000000895 40 1 -0.000000487 -0.000000596 -0.000000557 41 1 -0.000000260 0.000000090 -0.000000126 42 1 -0.000000083 0.000001065 0.000000394 43 1 0.000000222 0.000001356 0.000000711 44 1 0.000000591 0.000000425 0.000000569 45 1 0.000000479 0.000000058 0.000000368 46 1 -0.000000705 0.000000526 -0.000000263 47 1 -0.000000706 0.000000973 -0.000000073 48 1 -0.000000596 0.000000975 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001956 RMS 0.000000586 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 0.000000045 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= 2.36D-11 DEPred=-7.37D-12 R=-3.21D+00 Trust test=-3.21D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-3.28654393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11187 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 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0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.201440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979010 6.698543 2 9 0 -1.994852 10.816555 2.790161 3 9 0 2.389860 9.347521 -0.042764 4 8 0 1.083862 8.428603 4.478996 5 7 0 1.111216 11.213435 5.091374 6 7 0 2.123746 10.940269 5.942231 7 7 0 2.684201 12.647518 4.567206 8 7 0 -0.489079 7.380159 6.492149 9 7 0 3.766015 4.200577 11.973166 10 6 0 3.039601 11.825023 5.587920 11 6 0 1.462956 12.228919 4.281331 12 6 0 -0.109882 10.438918 5.113596 13 6 0 -0.053385 9.196317 4.181822 14 6 0 -1.352371 8.343988 4.379152 15 6 0 -1.368973 7.118750 3.455541 16 6 0 -1.474969 7.895316 5.809768 17 6 0 -2.183589 7.277627 8.053904 18 6 0 -0.863878 7.030630 7.772013 19 6 0 2.981155 4.682665 11.262832 20 6 0 0.123824 6.434239 8.682000 21 6 0 -0.110423 6.363709 10.063710 22 6 0 0.820137 5.787992 10.913046 23 6 0 2.016448 5.274524 10.390344 24 6 0 2.266065 5.346400 9.012741 25 6 0 1.325714 5.921519 8.172205 26 6 0 0.070947 9.646302 2.730035 27 6 0 1.187497 9.285902 1.973627 28 6 0 1.301718 9.710973 0.658689 29 6 0 0.337332 10.494437 0.043747 30 6 0 -0.781224 10.861125 0.785601 31 6 0 -0.893294 10.436209 2.099750 32 1 0 3.996167 11.881747 6.090242 33 1 0 0.807123 12.628790 3.520627 34 1 0 0.900370 7.982357 5.329518 35 1 0 -2.211013 8.978545 4.143416 36 1 0 -2.733785 7.069904 8.960447 37 1 0 -1.020510 6.777287 10.485576 38 1 0 0.631015 5.740881 11.980037 39 1 0 3.191119 4.949399 8.608502 40 1 0 1.514289 5.970375 7.105658 41 1 0 1.960589 8.673587 2.420558 42 1 0 0.460214 10.807778 -0.986851 43 1 0 -1.568146 11.472150 0.357355 44 1 0 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6.345599 9.526643 4.978047 5.926458 18 C 2.543279 6.358552 8.776419 4.073326 5.346277 19 C 8.189045 11.583238 12.244469 7.978234 9.177937 20 C 3.982949 7.642463 9.473312 4.750201 6.058733 21 C 4.699424 8.734038 10.830299 6.072820 7.052401 22 C 6.073968 9.959512 11.626008 6.959841 7.963167 23 C 6.764814 10.225821 11.206181 6.764760 8.010568 24 C 6.297194 9.316572 9.900832 5.608247 7.150727 25 C 4.981851 7.997120 8.964129 4.470320 6.127145 26 C 5.267683 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666271 28 C 7.595265 4.078340 1.344689 4.035675 4.684269 29 C 7.843590 3.617407 2.352822 4.949385 5.156975 30 C 6.931104 2.343744 3.610120 4.799674 4.716474 31 C 5.610745 1.354533 4.068748 3.687877 3.684013 32 H 8.004072 6.922245 6.827612 4.796023 3.125272 33 H 6.778771 3.415969 5.096031 4.317016 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246695 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256435 10.606465 6.041846 6.850008 37 H 4.423625 8.745538 11.361455 6.575275 7.302128 38 H 6.770361 10.821805 12.674743 7.980886 8.810965 39 H 7.122468 9.755558 9.738065 5.796397 7.478926 40 H 4.926278 7.377198 7.954349 3.623190 5.631117 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126432 43 H 7.373268 2.555470 4.509985 5.769250 5.445810 44 H 4.151664 2.316261 6.157923 3.361807 2.072339 45 H 3.496622 3.845489 6.772845 2.721915 2.044254 46 H 4.208795 4.651897 5.471657 2.629841 5.188887 47 H 3.463763 4.389286 6.573073 3.945368 5.962498 48 H 4.611298 3.468073 4.882078 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450129 6.443616 0.000000 9 N 9.191990 11.285805 7.632634 0.000000 10 C 1.321785 1.358185 5.746828 9.971520 0.000000 11 C 2.203600 1.322266 5.675265 11.354413 2.087132 12 C 2.434560 3.603242 3.376419 10.049536 3.473545 13 C 3.298532 4.421955 2.970837 10.012506 4.295785 14 C 4.611647 5.903359 2.477700 10.051606 5.733075 15 C 5.743407 6.944875 3.172308 10.365026 6.792022 16 C 4.715935 6.436309 1.304995 8.894183 5.989420 17 C 6.035499 8.042895 2.306719 7.760582 7.351299 18 C 5.249693 7.376251 1.378657 6.862565 6.556951 19 C 8.258423 10.409538 6.486787 1.163181 9.122572 20 C 5.640065 7.879841 2.462896 5.393198 6.865540 21 C 6.551565 8.803847 3.732639 4.832384 7.731836 22 C 7.276974 9.528773 4.877845 3.510262 8.350373 23 C 7.204019 9.418911 5.089920 2.592233 8.186523 24 C 6.382763 8.558268 4.252103 3.510965 7.368875 25 C 5.549549 7.751166 2.871183 4.833634 6.668380 26 C 4.025735 4.383103 4.427475 11.346582 4.661249 27 C 4.400377 4.501915 5.182645 11.510868 4.789629 28 C 5.486594 5.080458 6.532144 12.823986 5.637975 29 C 6.179172 5.532199 7.208577 13.916881 6.309562 30 C 5.919117 5.431473 6.690827 13.791370 6.212091 31 C 4.911341 4.876135 5.366191 12.572852 5.437260 32 H 2.101011 2.151116 6.367358 9.677920 1.081925 33 H 3.232455 2.149209 6.169134 12.297774 3.147015 34 H 3.259035 5.052415 1.909168 8.164058 4.405583 35 H 5.086672 6.132216 3.322114 10.948006 6.144752 36 H 6.905430 8.931121 3.350740 7.717313 8.204699 37 H 6.918002 9.122039 4.073491 5.635884 8.121033 38 H 8.106601 10.337662 5.835987 3.492965 9.147525 39 H 6.643705 8.709195 4.891973 3.494596 7.511397 40 H 5.140510 7.238554 2.525345 5.647574 6.237548 41 H 4.191259 4.574258 4.924600 10.701388 4.596520 42 H 7.127207 6.259258 8.281617 14.917958 7.135520 43 H 6.715937 6.098097 7.452817 14.705649 6.979590 44 H 3.262334 3.955778 4.086566 10.979601 4.118018 45 H 2.523956 4.187081 2.766763 9.224326 3.751693 46 H 5.647105 6.983158 2.990328 9.638425 6.682048 47 H 6.642246 7.932051 3.470388 10.546055 7.752098 48 H 6.087267 6.954636 4.179376 11.327151 6.993951 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392030 1.554173 0.000000 14 C 4.798784 2.543997 1.566132 0.000000 15 C 5.900473 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969517 2.522640 1.504326 2.481265 17 C 7.214215 4.789513 4.817900 3.915590 4.672663 18 C 6.679912 4.387723 4.270430 3.670836 4.346816 19 C 10.391931 8.972294 8.928729 8.920189 9.263472 20 C 7.398478 5.368946 5.283188 4.933638 5.478400 21 C 8.385232 6.411782 6.528670 6.146392 6.769189 22 C 9.267060 7.491974 7.595334 7.344704 7.885271 23 C 9.273080 7.683509 7.629576 7.543539 7.934339 24 C 8.390489 6.839751 6.598447 6.599148 6.872932 25 C 7.412222 5.641181 5.343162 5.237150 5.562519 26 C 3.318753 2.518393 1.525001 2.538000 2.998040 27 C 3.750030 3.587763 2.534549 3.622800 3.664445 28 C 4.414701 4.729557 3.809677 4.770187 4.655598 29 C 4.715144 5.089838 4.354474 5.125941 5.093828 30 C 4.373481 4.400057 3.851707 4.424454 4.634587 31 C 3.677638 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220390 6.637049 7.642808 33 H 1.081057 2.859019 3.599934 4.874424 5.924540 34 H 4.410044 2.664943 1.923682 2.471601 3.067168 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131556 5.747468 5.877196 4.951753 5.671780 37 H 8.624416 6.564675 6.820876 6.312931 7.046943 38 H 10.102318 8.352753 8.556904 8.275472 8.863718 39 H 8.643054 7.296972 6.939642 7.074881 7.214813 40 H 6.866501 5.155009 4.627432 4.613633 4.791171 41 H 4.043576 3.828276 2.726058 3.862698 3.817682 42 H 5.547871 6.138120 5.438361 6.176546 6.057202 43 H 5.015762 5.080938 4.701113 5.099687 5.347010 44 H 2.718227 1.091119 2.189606 2.811994 4.224000 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089405 4.226981 2.788241 2.170327 1.092454 47 H 6.849591 4.710798 3.515027 2.171380 1.092991 48 H 5.882599 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229690 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764070 2.486884 3.718497 1.402609 26 C 3.865302 6.247970 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551005 10.521233 7.366522 28 C 6.127007 8.529814 7.904013 11.855473 8.746309 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875334 8.224130 7.968028 12.731898 9.097777 31 C 4.534172 6.862467 6.616147 11.492463 7.770219 32 H 6.775221 7.952564 7.069775 8.922596 7.168514 33 H 5.731831 7.624297 7.225367 11.305267 8.091918 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829048 2.741555 2.729861 4.583109 2.163347 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408586 40 H 3.784230 4.035143 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270167 9.754734 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786902 8.671807 13.628011 9.876387 44 H 3.380706 5.140475 5.009546 9.886028 6.131311 45 H 2.556096 3.926740 3.539919 8.133365 4.485716 46 H 2.767021 4.796522 4.187922 8.574009 5.084247 47 H 2.690502 4.482199 4.395348 9.435558 5.581938 48 H 3.436352 5.706919 5.403329 10.241738 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036858 9.077968 9.032040 7.923389 6.713096 27 C 8.699037 9.606432 9.360526 8.138312 7.054116 28 C 10.082298 10.989701 10.719050 9.474685 8.415073 29 C 10.847260 11.854341 11.709782 10.519751 9.378716 30 C 10.332474 11.439676 11.458105 10.362625 9.132405 31 C 8.979020 10.110191 10.190365 9.147522 7.885501 32 H 7.943630 8.395263 8.128072 7.365122 6.854940 33 H 9.105222 10.071969 10.136110 9.237156 8.178851 34 H 5.104341 5.999789 5.847218 4.730701 3.536784 35 H 6.804390 8.074366 8.403291 7.546326 6.171303 36 H 2.932222 4.252799 5.275671 5.288828 4.291811 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248782 9.041551 8.664540 7.390560 6.407682 42 H 11.924356 12.920346 12.746738 11.536013 10.416954 43 H 11.065010 12.224408 12.325614 11.275713 10.012782 44 H 7.095785 8.254525 8.567896 7.791599 6.555214 45 H 5.426033 6.526866 6.826049 6.107602 4.917594 46 H 6.441029 7.428549 7.307738 6.150725 4.920188 47 H 6.779453 7.936122 8.091526 7.126710 5.814421 48 H 7.832111 8.935128 8.935179 7.822337 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629881 5.619036 6.440037 7.202208 7.211404 33 H 3.172101 3.703079 4.116912 4.106685 3.623238 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033281 9.220301 37 H 8.340919 9.144491 10.515082 11.166590 10.527322 38 H 10.056267 10.630385 12.016005 12.851364 12.390589 39 H 8.145720 8.175655 9.457375 10.594649 10.579499 40 H 5.894213 6.118599 7.456585 8.468940 8.314562 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936606 4.994405 4.058954 45 H 3.462985 4.491011 5.717395 6.142306 5.437677 46 H 3.324188 3.653531 4.732294 5.436894 5.220207 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926551 4.232582 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474599 0.000000 33 H 3.117326 4.163051 0.000000 34 H 4.435089 5.036656 4.986995 0.000000 35 H 2.835091 7.123749 4.777165 3.475619 0.000000 36 H 7.860572 8.756949 8.545812 5.217595 5.207686 37 H 9.150190 8.398900 9.278516 5.632664 6.818051 38 H 11.044894 9.150090 10.910359 7.023259 8.942718 39 H 9.442000 7.419379 9.515407 5.019772 8.084185 40 H 7.127359 6.491155 7.595197 2.753115 5.630438 41 H 3.369629 5.282277 4.264301 3.172367 4.523660 42 H 3.390745 7.983835 4.873785 6.933488 6.066398 43 H 2.136478 7.999709 4.121409 6.557029 4.578821 44 H 2.812321 5.156042 2.675528 3.644545 2.557504 45 H 4.109068 4.601951 3.786086 2.558156 3.022580 46 H 4.247109 7.425420 6.268208 2.646998 3.063004 47 H 4.426437 8.600798 6.839908 3.875613 2.512435 48 H 3.062676 7.887856 5.748545 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312348 0.000000 38 H 4.712335 2.456641 0.000000 39 H 6.302769 4.960081 4.306718 0.000000 40 H 4.763963 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804966 10.087228 7.326284 5.427403 42 H 11.096039 12.249652 13.922744 11.569324 9.486846 43 H 9.734047 11.176873 13.144218 11.544623 9.236370 44 H 6.031438 7.107648 9.061849 8.306702 6.113754 45 H 4.832170 5.528361 7.345163 6.678929 4.606666 46 H 5.807451 6.876704 8.453539 6.377379 4.041527 47 H 5.372307 6.965123 8.864942 7.545340 5.158002 48 H 6.703056 8.112084 9.924219 8.087374 5.702729 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994785 4.537605 0.000000 45 H 4.566656 7.201652 6.089245 1.771889 0.000000 46 H 3.494570 6.391087 6.054793 4.766829 4.410026 47 H 4.896182 6.870494 5.981924 4.905971 4.824393 48 H 3.557189 5.128730 4.539438 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845333926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2421 1731. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000647 0.000000211 2 9 0.000000374 0.000001027 0.000000658 3 9 -0.000000336 0.000000408 -0.000000083 4 8 -0.000000135 -0.000000079 0.000000092 5 7 0.000000702 -0.000000072 0.000000532 6 7 0.000000584 -0.000000540 0.000000071 7 7 0.000001047 -0.000000368 0.000000509 8 7 -0.000000177 0.000000050 -0.000000080 9 7 -0.000000379 -0.000002021 -0.000001050 10 6 0.000000866 -0.000000705 0.000000356 11 6 0.000000767 -0.000000263 0.000000381 12 6 0.000000425 0.000000234 0.000000418 13 6 -0.000000009 0.000000238 0.000000115 14 6 -0.000000133 0.000000668 0.000000136 15 6 -0.000000582 0.000000778 -0.000000108 16 6 -0.000000151 0.000000454 0.000000099 17 6 -0.000000049 0.000000165 0.000000115 18 6 -0.000000127 -0.000000084 -0.000000217 19 6 -0.000000568 -0.000001558 -0.000001102 20 6 -0.000000204 -0.000000508 -0.000000365 21 6 -0.000000050 -0.000000709 -0.000000227 22 6 -0.000000076 -0.000001097 -0.000000516 23 6 -0.000000248 -0.000001306 -0.000000743 24 6 -0.000000405 -0.000001126 -0.000000595 25 6 -0.000000357 -0.000000710 -0.000000547 26 6 -0.000000048 0.000000562 0.000000144 27 6 -0.000000201 0.000000401 0.000000060 28 6 -0.000000179 0.000000570 0.000000108 29 6 -0.000000072 0.000000921 0.000000314 30 6 0.000000081 0.000001099 0.000000541 31 6 0.000000165 0.000000849 0.000000514 32 1 0.000000931 -0.000001030 0.000000214 33 1 0.000000856 0.000000219 0.000000641 34 1 -0.000000161 -0.000000056 -0.000000238 35 1 -0.000000001 0.000000867 0.000000337 36 1 -0.000000042 0.000000189 0.000000070 37 1 0.000000060 -0.000000535 -0.000000158 38 1 -0.000000047 -0.000001201 -0.000000538 39 1 -0.000000606 -0.000001243 -0.000000916 40 1 -0.000000468 -0.000000577 -0.000000556 41 1 -0.000000293 0.000000121 -0.000000164 42 1 -0.000000088 0.000001085 0.000000358 43 1 0.000000226 0.000001367 0.000000691 44 1 0.000000595 0.000000431 0.000000583 45 1 0.000000475 -0.000000000 0.000000288 46 1 -0.000000710 0.000000518 -0.000000262 47 1 -0.000000694 0.000000981 -0.000000075 48 1 -0.000000598 0.000000941 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000586 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 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= 1.23D-11 DEPred=-1.20D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.25205867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726748D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 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2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.193429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979012 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347511 -0.042773 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940274 5.942254 7 7 0 2.684229 12.647492 4.567207 8 7 0 -0.489078 7.380168 6.492152 9 7 0 3.766020 4.200581 11.973165 10 6 0 3.039604 11.825013 5.587943 11 6 0 1.462986 12.228898 4.281317 12 6 0 -0.109882 10.438927 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118755 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277626 8.053904 18 6 0 -0.863877 7.030633 7.772015 19 6 0 2.981159 4.682669 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363678 10.063707 22 6 0 0.820125 5.787962 10.913042 23 6 0 2.016451 5.274527 10.390344 24 6 0 2.266083 5.346436 9.012746 25 6 0 1.325731 5.921555 8.172210 26 6 0 0.070943 9.646302 2.730032 27 6 0 1.187490 9.285899 1.973622 28 6 0 1.301708 9.710966 0.658683 29 6 0 0.337322 10.494430 0.043740 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436209 2.099747 32 1 0 3.996161 11.881739 6.090282 33 1 0 0.807171 12.628760 3.520593 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211014 8.978552 4.143420 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020537 6.777228 10.485571 38 1 0 0.630990 5.740824 11.980029 39 1 0 3.191150 4.949461 8.608509 40 1 0 1.514318 5.970436 7.105667 41 1 0 1.960583 8.673584 2.420552 42 1 0 0.460201 10.807769 -0.986858 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941384 11.088191 4.835021 45 1 0 -0.252768 10.114985 6.145849 46 1 0 -0.488805 6.497082 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370870 7.426655 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446425 3.885975 5.610349 2.851490 0.000000 6 N 5.936381 5.187849 6.199053 3.087219 1.350480 7 N 7.632557 5.329543 5.677010 4.513084 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144105 9.012922 10.177774 10 C 7.217033 5.847251 6.185884 4.073113 2.083091 11 C 6.596618 4.021805 5.278183 3.824265 1.345771 12 C 4.088692 3.015635 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808964 5.597710 2.963037 5.059023 16 C 1.737351 4.233431 7.162257 2.933081 4.267824 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978235 9.177932 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734051 10.830310 6.072831 7.052423 22 C 6.073968 9.959523 11.626018 6.959851 7.963184 23 C 6.764815 10.225824 11.206183 6.764761 8.010564 24 C 6.297196 9.316566 9.900825 5.608238 7.150700 25 C 4.981853 7.997113 8.964121 4.470308 6.127116 26 C 5.267684 2.375001 3.626988 2.359588 3.018943 27 C 6.424918 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035677 4.684277 29 C 7.843590 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687877 3.684021 32 H 8.004060 6.922259 6.827658 4.796023 3.125272 33 H 6.778793 3.415985 5.095982 4.316984 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361475 6.575294 7.302169 38 H 6.770360 10.821822 12.674760 7.980901 8.810996 39 H 7.122470 9.755544 9.738049 5.796380 7.478883 40 H 4.926281 7.377180 7.954330 3.623163 5.631064 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151682 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463755 4.389285 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191977 11.285778 7.632635 0.000000 10 C 1.321785 1.358185 5.746812 9.971494 0.000000 11 C 2.203600 1.322266 5.675256 11.354398 2.087132 12 C 2.434560 3.603242 3.376423 10.049544 3.473545 13 C 3.298539 4.421950 2.970838 10.012510 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944870 3.172309 10.365027 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989410 17 C 6.035487 8.042896 2.306719 7.760583 7.351289 18 C 5.249680 7.376243 1.378657 6.862566 6.556936 19 C 8.258410 10.409513 6.486788 1.163181 9.122546 20 C 5.640052 7.879827 2.462897 5.393198 6.865521 21 C 6.551574 8.803862 3.732643 4.832384 7.731843 22 C 7.276982 9.528781 4.877848 3.510261 8.350375 23 C 7.204006 9.418889 5.089921 2.592233 8.186499 24 C 6.382727 8.558217 4.252101 3.510965 7.368824 25 C 5.549510 7.751116 2.871180 4.833634 6.668330 26 C 4.025754 4.383106 4.427476 11.346585 4.661265 27 C 4.400404 4.501913 5.182645 11.510871 4.789651 28 C 5.486625 5.080464 6.532144 12.823989 5.638004 29 C 6.179200 5.532214 7.208577 13.916884 6.309593 30 C 5.919139 5.431492 6.690828 13.791373 6.212118 31 C 4.911358 4.876149 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367339 9.677885 1.081925 33 H 3.232455 2.149209 6.169129 12.297762 3.147015 34 H 3.259032 5.052394 1.909166 8.164061 4.405571 35 H 5.086670 6.132220 3.322114 10.948007 6.144753 36 H 6.905418 8.931124 3.350740 7.717315 8.204689 37 H 6.918030 9.122080 4.073497 5.635882 8.121062 38 H 8.106621 10.337688 5.835991 3.492965 9.147543 39 H 6.643653 8.709120 4.891970 3.494597 7.511325 40 H 5.140449 7.238477 2.525339 5.647573 6.237472 41 H 4.191288 4.574247 4.924601 10.701391 4.596538 42 H 7.127237 6.259275 8.281617 14.917961 7.135553 43 H 6.715957 6.098121 7.452817 14.705652 6.979616 44 H 3.262330 3.955783 4.086576 10.979613 4.118018 45 H 2.523949 4.187081 2.766766 9.224339 3.751688 46 H 5.647111 6.983147 2.990330 9.638427 6.682048 47 H 6.642247 7.932047 3.470389 10.546055 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391918 8.972302 8.928732 8.920191 9.263473 20 C 7.398474 5.368955 5.283192 4.933639 5.478399 21 C 8.385255 6.411810 6.528684 6.146396 6.769185 22 C 9.267077 7.491998 7.595347 7.344708 7.885268 23 C 9.273069 7.683518 7.629579 7.543540 7.934340 24 C 8.390451 6.839743 6.598440 6.599147 6.872937 25 C 7.412184 5.641169 5.343153 5.237148 5.562524 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750013 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373486 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410023 2.664942 1.923682 2.471600 3.067170 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624463 6.564717 6.820900 6.312939 7.046937 38 H 10.102351 8.352787 8.556922 8.275477 8.863712 39 H 8.642994 7.296951 6.939627 7.074877 7.214821 40 H 6.866435 5.154979 4.627410 4.613628 4.791182 41 H 4.043551 3.828279 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099686 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732535 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944537 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366525 28 C 6.127007 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616149 11.492465 7.770222 32 H 6.775208 7.952545 7.069754 8.922561 7.168488 33 H 5.731833 7.624316 7.225373 11.305257 8.091919 34 H 2.424962 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675948 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380717 5.140495 5.009562 9.886040 6.131326 45 H 2.556095 3.926749 3.539929 8.133379 4.485728 46 H 2.767021 4.796517 4.187920 8.574010 5.084246 47 H 2.690501 4.482191 4.395345 9.435558 5.581935 48 H 3.436352 5.706916 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713088 27 C 8.699050 9.606444 9.360529 8.138305 7.054107 28 C 10.082310 10.989712 10.719052 9.474677 8.415065 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439687 11.458108 10.362619 9.132397 31 C 8.979033 10.110203 10.190368 9.147515 7.885494 32 H 7.943629 8.395257 8.128040 7.365062 6.854883 33 H 9.105251 10.071991 10.136103 9.237121 8.178817 34 H 5.104352 5.999798 5.847220 4.730694 3.536774 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664542 7.390552 6.407673 42 H 11.924368 12.920358 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325617 11.275707 10.012775 44 H 7.095819 8.254555 8.567910 7.791596 6.555209 45 H 5.426064 6.526895 6.826062 6.107599 4.917587 46 H 6.441024 7.428545 7.307739 6.150732 4.920195 47 H 6.779442 7.936113 8.091525 7.126718 5.814430 48 H 7.832108 8.935126 8.935181 7.822341 6.540125 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619067 6.440078 7.202249 7.211437 33 H 3.172077 3.703037 4.116870 4.106656 3.623226 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340942 9.144512 10.515103 11.166611 10.527343 38 H 10.056285 10.630402 12.016022 12.851381 12.390607 39 H 8.145705 8.175639 9.457360 10.594634 10.579485 40 H 5.894193 6.118578 7.456566 8.468922 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653529 4.732292 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402895 48 H 2.666445 3.192164 3.926549 4.232580 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474622 0.000000 33 H 3.117319 4.163052 0.000000 34 H 4.435089 5.036646 4.986970 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860574 8.756930 8.545836 5.217595 5.207685 37 H 9.150212 8.398920 9.278570 5.632681 6.818060 38 H 11.044912 9.150100 10.910397 7.023272 8.942725 39 H 9.441986 7.419298 9.515349 5.019758 8.084180 40 H 7.127341 6.491075 7.595136 2.753089 5.630433 41 H 3.369629 5.282306 4.264254 3.172370 4.523660 42 H 3.390745 7.983880 4.873757 6.933489 6.066398 43 H 2.136478 7.999741 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022571 46 H 4.247107 7.425424 6.268186 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875614 2.512435 48 H 3.062673 7.887868 5.748528 3.742692 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087245 7.326268 5.427381 42 H 11.096039 12.249673 13.922761 11.569309 9.486828 43 H 9.734049 11.176895 13.144236 11.544609 9.236353 44 H 6.031459 7.107699 9.061889 8.306687 6.113732 45 H 4.832179 5.528407 7.345201 6.678915 4.606640 46 H 5.807445 6.876695 8.453532 6.377390 4.041543 47 H 5.372298 6.965105 8.864928 7.545355 5.158023 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994778 4.537598 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054791 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845130664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000024 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3166 786. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2611 448. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000019 0.000000598 0.000000307 2 9 0.000000222 0.000001084 0.000000629 3 9 -0.000000409 0.000000435 -0.000000041 4 8 -0.000000091 0.000000029 -0.000000300 5 7 0.000000503 -0.000000154 0.000000141 6 7 0.000000862 -0.000000620 0.000000528 7 7 0.000000745 -0.000000628 0.000000449 8 7 -0.000000107 -0.000000014 -0.000000128 9 7 -0.000000422 -0.000001999 -0.000001095 10 6 0.000000859 -0.000000619 0.000000121 11 6 0.000001050 0.000000219 0.000000624 12 6 0.000000423 0.000000053 0.000000319 13 6 0.000000090 0.000000369 0.000000225 14 6 -0.000000165 0.000000561 0.000000144 15 6 -0.000000555 0.000000780 -0.000000016 16 6 -0.000000209 0.000000395 0.000000010 17 6 -0.000000044 0.000000239 -0.000000046 18 6 -0.000000226 -0.000000102 0.000000039 19 6 -0.000000421 -0.000001640 -0.000000975 20 6 -0.000000188 -0.000000485 -0.000000318 21 6 -0.000000076 -0.000000654 -0.000000389 22 6 -0.000000069 -0.000001072 -0.000000562 23 6 -0.000000318 -0.000001285 -0.000000660 24 6 -0.000000485 -0.000001100 -0.000000750 25 6 -0.000000380 -0.000000745 -0.000000530 26 6 0.000000043 0.000000511 0.000000330 27 6 -0.000000074 0.000000343 -0.000000025 28 6 -0.000000227 0.000000606 0.000000061 29 6 -0.000000042 0.000000921 0.000000395 30 6 0.000000179 0.000001065 0.000000462 31 6 0.000000078 0.000000970 0.000000346 32 1 0.000000893 -0.000001072 0.000000178 33 1 0.000000840 0.000000181 0.000000696 34 1 -0.000000155 -0.000000190 -0.000000050 35 1 -0.000000045 0.000000893 0.000000347 36 1 0.000000038 0.000000183 0.000000050 37 1 0.000000085 -0.000000489 -0.000000161 38 1 -0.000000027 -0.000001175 -0.000000507 39 1 -0.000000594 -0.000001285 -0.000000909 40 1 -0.000000495 -0.000000590 -0.000000586 41 1 -0.000000259 0.000000085 -0.000000110 42 1 -0.000000086 0.000001059 0.000000414 43 1 0.000000225 0.000001349 0.000000723 44 1 0.000000575 0.000000450 0.000000553 45 1 0.000000479 0.000000055 0.000000411 46 1 -0.000000696 0.000000526 -0.000000260 47 1 -0.000000708 0.000000975 -0.000000070 48 1 -0.000000595 0.000000983 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001999 RMS 0.000000588 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 0.000000053 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= 4.46D-11 DEPred=-1.19D-11 R=-3.73D+00 Trust test=-3.73D+00 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-4.28448943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 -0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 -0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11187 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 -0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 -0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 -0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 -0.00000 2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 -0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 -0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 -0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 -0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 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D11 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D12 -3.11409 0.00000 0.00000 -0.00000 -0.00000 -3.11409 D13 0.03886 0.00000 0.00000 -0.00000 -0.00000 0.03885 D14 -1.55659 0.00000 0.00000 0.00002 0.00002 -1.55657 D15 2.58038 0.00000 0.00000 0.00002 0.00002 2.58040 D16 0.54177 0.00000 0.00000 0.00002 0.00002 0.54179 D17 1.55216 0.00000 0.00000 0.00002 0.00002 1.55219 D18 -0.59406 0.00000 0.00000 0.00003 0.00003 -0.59403 D19 -2.63266 0.00000 0.00000 0.00003 0.00003 -2.63263 D20 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 D25 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 -0.00000 0.00000 -0.00001 -0.00001 -3.12398 D28 0.01389 0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92766 0.00000 0.00000 0.00001 0.00001 0.92767 D31 3.04235 0.00000 0.00000 0.00001 0.00001 3.04236 D32 -1.12671 0.00000 0.00000 0.00001 0.00001 -1.12670 D33 3.05632 -0.00000 0.00000 0.00001 0.00001 3.05633 D34 -1.11218 0.00000 0.00000 0.00001 0.00001 -1.11217 D35 1.00195 0.00000 0.00000 0.00001 0.00001 1.00196 D36 -1.13999 -0.00000 0.00000 0.00001 0.00001 -1.13998 D37 0.97470 0.00000 0.00000 0.00001 0.00001 0.97471 D38 3.08883 0.00000 0.00000 0.00001 0.00001 3.08884 D39 -1.05738 0.00000 0.00000 0.00000 0.00000 -1.05737 D40 1.07234 0.00000 0.00000 0.00000 0.00000 1.07234 D41 3.13638 0.00000 0.00000 0.00000 0.00000 3.13638 D42 3.11621 0.00000 0.00000 0.00000 0.00000 3.11621 D43 -1.03726 0.00000 0.00000 0.00000 0.00000 -1.03726 D44 1.02678 0.00000 0.00000 0.00000 0.00000 1.02678 D45 1.00880 -0.00000 0.00000 0.00000 0.00000 1.00881 D46 3.13852 0.00000 0.00000 0.00000 0.00000 3.13853 D47 -1.08062 -0.00000 0.00000 0.00000 0.00000 -1.08062 D48 -0.01116 -0.00000 0.00000 -0.00000 -0.00000 -0.01117 D49 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D50 2.07121 0.00000 0.00000 -0.00000 -0.00000 2.07121 D51 -1.05718 0.00000 0.00000 -0.00000 -0.00000 -1.05718 D52 -2.10988 -0.00000 0.00000 -0.00000 -0.00000 -2.10988 D53 1.04491 -0.00000 0.00000 -0.00000 -0.00000 1.04491 D54 1.00813 -0.00000 0.00000 -0.00000 -0.00000 1.00813 D55 3.10308 -0.00000 0.00000 -0.00000 -0.00000 3.10308 D56 -1.09004 -0.00000 0.00000 -0.00000 -0.00000 -1.09005 D57 -1.13159 0.00000 0.00000 0.00000 0.00000 -1.13159 D58 0.96336 0.00000 0.00000 0.00000 0.00000 0.96336 D59 3.05342 0.00000 0.00000 0.00000 0.00000 3.05342 D60 3.08706 -0.00000 0.00000 -0.00000 -0.00000 3.08706 D61 -1.10117 0.00000 0.00000 0.00000 0.00000 -1.10117 D62 0.98889 0.00000 0.00000 0.00000 0.00000 0.98889 D63 2.36256 -0.00000 0.00000 -0.00001 -0.00001 2.36255 D64 -0.80744 -0.00000 0.00000 -0.00000 -0.00000 -0.80745 D65 -1.76949 -0.00000 0.00000 -0.00001 -0.00001 -1.76950 D66 1.34369 0.00000 0.00000 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0.00000 0.00000 3.13985 D85 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 0.00000 0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D94 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D101 -3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000027 0.000004 NO Predicted change in Energy=-1.597297D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979012 6.698544 2 9 0 -1.994851 10.816554 2.790161 3 9 0 2.389863 9.347522 -0.042763 4 8 0 1.083863 8.428603 4.478996 5 7 0 1.111214 11.213436 5.091373 6 7 0 2.123748 10.940271 5.942227 7 7 0 2.684194 12.647525 4.567204 8 7 0 -0.489079 7.380157 6.492149 9 7 0 3.766013 4.200573 11.973165 10 6 0 3.039600 11.825028 5.587915 11 6 0 1.462950 12.228924 4.281332 12 6 0 -0.109882 10.438917 5.113597 13 6 0 -0.053384 9.196317 4.181822 14 6 0 -1.352370 8.343987 4.379152 15 6 0 -1.368971 7.118749 3.455542 16 6 0 -1.474969 7.895316 5.809768 17 6 0 -2.183588 7.277628 8.053904 18 6 0 -0.863878 7.030630 7.772013 19 6 0 2.981153 4.682662 11.262832 20 6 0 0.123823 6.434239 8.682000 21 6 0 -0.110421 6.363714 10.063711 22 6 0 0.820139 5.787996 10.913047 23 6 0 2.016446 5.274521 10.390344 24 6 0 2.266061 5.346392 9.012741 25 6 0 1.325711 5.921512 8.172205 26 6 0 0.070948 9.646302 2.730036 27 6 0 1.187498 9.285903 1.973628 28 6 0 1.301720 9.710974 0.658690 29 6 0 0.337334 10.494438 0.043748 30 6 0 -0.781223 10.861125 0.785602 31 6 0 -0.893293 10.436209 2.099750 32 1 0 3.996167 11.881753 6.090234 33 1 0 0.807114 12.628795 3.520630 34 1 0 0.900370 7.982357 5.329518 35 1 0 -2.211012 8.978544 4.143415 36 1 0 -2.733784 7.069906 8.960448 37 1 0 -1.020505 6.777297 10.485577 38 1 0 0.631019 5.740889 11.980038 39 1 0 3.191113 4.949386 8.608501 40 1 0 1.514284 5.970365 7.105657 41 1 0 1.960591 8.673588 2.420559 42 1 0 0.460216 10.807779 -0.986850 43 1 0 -1.568145 11.472149 0.357356 44 1 0 -0.941391 11.088175 4.835035 45 1 0 -0.252757 10.114972 6.145856 46 1 0 -0.488797 6.497077 3.635188 47 1 0 -2.263929 6.518195 3.637240 48 1 0 -1.370859 7.426651 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926370 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446421 3.885966 5.610341 2.851500 0.000000 6 N 5.936393 5.187840 6.199013 3.087213 1.350480 7 N 7.632551 5.329522 5.677010 4.513108 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383736 9 N 9.349359 12.699856 13.144102 9.012921 10.177784 10 C 7.217040 5.847234 6.185849 4.073120 2.083091 11 C 6.596604 4.021787 5.278204 3.824293 1.345771 12 C 4.088682 3.015638 5.833344 2.422625 1.446184 13 C 4.036794 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715613 3.808966 5.597713 2.963034 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267828 17 C 1.714705 6.345598 9.526643 4.978047 5.926458 18 C 2.543279 6.358551 8.776420 4.073326 5.346278 19 C 8.189045 11.583238 12.244469 7.978233 9.177941 20 C 3.982949 7.642463 9.473312 4.750201 6.058736 21 C 4.699425 8.734037 10.830297 6.072818 7.052400 22 C 6.073969 9.959511 11.626007 6.959840 7.963167 23 C 6.764814 10.225821 11.206181 6.764760 8.010571 24 C 6.297194 9.316574 9.900834 5.608249 7.150735 25 C 4.981850 7.997122 8.964131 4.470322 6.127152 26 C 5.267682 2.375002 3.626988 2.359587 3.018936 27 C 6.424918 3.624496 2.348469 2.650014 3.666271 28 C 7.595265 4.078340 1.344689 4.035675 4.684267 29 C 7.843590 3.617407 2.352822 4.949385 5.156973 30 C 6.931104 2.343744 3.610120 4.799674 4.716472 31 C 5.610744 1.354533 4.068748 3.687877 3.684011 32 H 8.004074 6.922242 6.827605 4.796024 3.125272 33 H 6.778767 3.415964 5.096039 4.317021 2.136106 34 H 4.101051 4.781561 5.739657 0.977851 3.246698 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256434 10.606465 6.041846 6.850007 37 H 4.423625 8.745535 11.361453 6.575272 7.302124 38 H 6.770362 10.821803 12.674741 7.980884 8.810963 39 H 7.122467 9.755561 9.738068 5.796401 7.478937 40 H 4.926277 7.377201 7.954353 3.623195 5.631128 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877061 4.504802 2.597534 5.993737 6.126430 43 H 7.373267 2.555470 4.509984 5.769250 5.445808 44 H 4.151660 2.316261 6.157925 3.361807 2.072339 45 H 3.496621 3.845490 6.772844 2.721914 2.044255 46 H 4.208796 4.651898 5.471658 2.629841 5.188887 47 H 3.463765 4.389287 6.573073 3.945368 5.962499 48 H 4.611299 3.468074 4.882078 3.364855 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450134 6.443620 0.000000 9 N 9.191996 11.285814 7.632634 0.000000 10 C 1.321785 1.358185 5.746833 9.971530 0.000000 11 C 2.203600 1.322266 5.675268 11.354419 2.087131 12 C 2.434561 3.603242 3.376420 10.049537 3.473545 13 C 3.298531 4.421956 2.970837 10.012506 4.295785 14 C 4.611647 5.903359 2.477700 10.051605 5.733075 15 C 5.743407 6.944876 3.172307 10.365024 6.792023 16 C 4.715937 6.436310 1.304995 8.894182 5.989423 17 C 6.035502 8.042896 2.306719 7.760582 7.351302 18 C 5.249697 7.376254 1.378657 6.862565 6.556956 19 C 8.258429 10.409547 6.486787 1.163181 9.122581 20 C 5.640070 7.879846 2.462896 5.393197 6.865546 21 C 6.551566 8.803848 3.732639 4.832384 7.731839 22 C 7.276977 9.528776 4.877844 3.510261 8.350377 23 C 7.204026 9.418919 5.089920 2.592233 8.186532 24 C 6.382773 8.558281 4.252103 3.510965 7.368888 25 C 5.549559 7.751177 2.871183 4.833633 6.668393 26 C 4.025732 4.383102 4.427475 11.346582 4.661246 27 C 4.400373 4.501915 5.182645 11.510868 4.789625 28 C 5.486589 5.080457 6.532144 12.823985 5.637970 29 C 6.179167 5.532196 7.208577 13.916881 6.309557 30 C 5.919113 5.431469 6.690827 13.791370 6.212086 31 C 4.911338 4.876132 5.366191 12.572852 5.437256 32 H 2.101011 2.151116 6.367364 9.677933 1.081925 33 H 3.232455 2.149208 6.169136 12.297779 3.147015 34 H 3.259037 5.052420 1.909168 8.164058 4.405587 35 H 5.086673 6.132215 3.322114 10.948005 6.144752 36 H 6.905433 8.931121 3.350740 7.717312 8.204701 37 H 6.918000 9.122035 4.073490 5.635883 8.121031 38 H 8.106601 10.337662 5.835987 3.492965 9.147527 39 H 6.643718 8.709213 4.891973 3.494596 7.511414 40 H 5.140524 7.238570 2.525345 5.647573 6.237564 41 H 4.191255 4.574261 4.924601 10.701388 4.596518 42 H 7.127201 6.259254 8.281617 14.917958 7.135513 43 H 6.715933 6.098092 7.452817 14.705649 6.979584 44 H 3.262335 3.955777 4.086565 10.979600 4.118018 45 H 2.523958 4.187081 2.766763 9.224325 3.751694 46 H 5.647105 6.983160 2.990327 9.638423 6.682049 47 H 6.642247 7.932052 3.470387 10.546053 7.752099 48 H 6.087266 6.954636 4.179376 11.327149 6.993950 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392032 1.554173 0.000000 14 C 4.798784 2.543996 1.566132 0.000000 15 C 5.900474 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969516 2.522640 1.504326 2.481265 17 C 7.214213 4.789511 4.817899 3.915590 4.672663 18 C 6.679914 4.387723 4.270430 3.670836 4.346816 19 C 10.391937 8.972294 8.928728 8.920189 9.263470 20 C 7.398481 5.368945 5.283188 4.933638 5.478399 21 C 8.385231 6.411779 6.528668 6.146391 6.769190 22 C 9.267060 7.491971 7.595333 7.344703 7.885271 23 C 9.273085 7.683510 7.629575 7.543538 7.934337 24 C 8.390499 6.839754 6.598448 6.599148 6.872930 25 C 7.412231 5.641184 5.343164 5.237150 5.562517 26 C 3.318754 2.518393 1.525001 2.538000 2.998041 27 C 3.750033 3.587763 2.534549 3.622800 3.664445 28 C 4.414703 4.729557 3.809677 4.770187 4.655598 29 C 4.715143 5.089838 4.354474 5.125941 5.093828 30 C 4.373478 4.400057 3.851707 4.424455 4.634588 31 C 3.677636 3.114002 2.564723 3.127909 3.615243 32 H 3.132067 4.460407 5.220390 6.637050 7.642808 33 H 1.081057 2.859019 3.599936 4.874424 5.924541 34 H 4.410048 2.664943 1.923682 2.471601 3.067167 35 H 4.907340 2.736547 2.168930 1.093389 2.154307 36 H 8.131554 5.747466 5.877196 4.951753 5.671781 37 H 8.624411 6.564669 6.820873 6.312930 7.046944 38 H 10.102316 8.352749 8.556901 8.275471 8.863718 39 H 8.643067 7.296977 6.939644 7.074881 7.214810 40 H 6.866514 5.155015 4.627435 4.613634 4.791168 41 H 4.043580 3.828276 2.726058 3.862698 3.817682 42 H 5.547870 6.138120 5.438361 6.176546 6.057203 43 H 5.015759 5.080938 4.701113 5.099687 5.347011 44 H 2.718226 1.091119 2.189605 2.811992 4.223999 45 H 3.299832 1.091289 2.177408 2.732540 4.178645 46 H 6.089407 4.226981 2.788241 2.170327 1.092454 47 H 6.849592 4.710798 3.515027 2.171380 1.092991 48 H 5.882600 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944534 3.764649 2.452510 2.425280 25 C 4.161828 3.764070 2.486884 3.718496 1.402609 26 C 3.865302 6.247970 5.756490 10.291531 6.763581 27 C 4.872210 7.236515 6.551006 10.521233 7.366522 28 C 6.127007 8.529814 7.904013 11.855473 8.746310 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875334 8.224129 7.968028 12.731898 9.097777 31 C 4.534172 6.862466 6.616147 11.492462 7.770219 32 H 6.775224 7.952568 7.069781 8.922608 7.168522 33 H 5.731830 7.624294 7.225367 11.305272 8.091919 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829047 2.741556 2.729861 4.583109 2.163347 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187384 5.883511 4.634031 2.675948 3.408585 40 H 3.784230 4.035142 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270168 9.754734 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786902 8.671807 13.628010 9.876387 44 H 3.380704 5.140471 5.009543 9.886027 6.131309 45 H 2.556096 3.926739 3.539918 8.133364 4.485715 46 H 2.767021 4.796523 4.187921 8.574007 5.084246 47 H 2.690502 4.482201 4.395349 9.435557 5.581937 48 H 3.436352 5.706920 5.403329 10.241736 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036857 9.077967 9.032040 7.923391 6.713098 27 C 8.699036 9.606431 9.360526 8.138314 7.054118 28 C 10.082296 10.989700 10.719050 9.474686 8.415075 29 C 10.847259 11.854339 11.709782 10.519753 9.378718 30 C 10.332473 11.439674 11.458105 10.362627 9.132406 31 C 8.979018 10.110189 10.190365 9.147524 7.885503 32 H 7.943635 8.395269 8.128084 7.365138 6.854955 33 H 9.105219 10.071968 10.136114 9.237164 8.178859 34 H 5.104340 5.999787 5.847218 4.730703 3.536786 35 H 6.804390 8.074366 8.403291 7.546326 6.171304 36 H 2.932223 4.252800 5.275671 5.288827 4.291810 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248781 9.041550 8.664540 7.390562 6.407685 42 H 11.924355 12.920345 12.746738 11.536015 10.416955 43 H 11.065008 12.224407 12.325614 11.275714 10.012784 44 H 7.095780 8.254521 8.567895 7.791601 6.555216 45 H 5.426029 6.526863 6.826048 6.107604 4.917597 46 H 6.441029 7.428549 7.307737 6.150722 4.920186 47 H 6.779454 7.936123 8.091524 7.126707 5.814418 48 H 7.832111 8.935127 8.935178 7.822335 6.540119 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629877 5.619031 6.440031 7.202201 7.211398 33 H 3.172104 3.703085 4.116918 4.106688 3.623238 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302217 8.312807 9.601027 10.033281 9.220301 37 H 8.340916 9.144489 10.515080 11.166587 10.527319 38 H 10.056265 10.630383 12.016003 12.851362 12.390587 39 H 8.145723 8.175658 9.457379 10.594652 10.579502 40 H 5.894217 6.118603 7.456589 8.468944 8.314565 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744969 3.995999 4.936607 4.994407 4.058955 45 H 3.462985 4.491011 5.717394 6.142306 5.437678 46 H 3.324189 3.653532 4.732295 5.436895 5.220208 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926552 4.232583 3.843514 31 32 33 34 35 31 C 0.000000 32 H 6.474595 0.000000 33 H 3.117325 4.163051 0.000000 34 H 4.435090 5.036659 4.986999 0.000000 35 H 2.835090 7.123749 4.777162 3.475619 0.000000 36 H 7.860571 8.756954 8.545807 5.217595 5.207686 37 H 9.150187 8.398900 9.278508 5.632662 6.818051 38 H 11.044892 9.150094 10.910355 7.023257 8.942718 39 H 9.442003 7.419399 9.515419 5.019775 8.084185 40 H 7.127362 6.491174 7.595209 2.753120 5.630439 41 H 3.369630 5.282273 4.264309 3.172367 4.523660 42 H 3.390745 7.983827 4.873788 6.933488 6.066398 43 H 2.136478 7.999703 4.121407 6.557029 4.578820 44 H 2.812322 5.156042 2.675526 3.644545 2.557503 45 H 4.109069 4.601952 3.786085 2.558156 3.022581 46 H 4.247110 7.425421 6.268211 2.646997 3.063004 47 H 4.426438 8.600799 6.839908 3.875612 2.512435 48 H 3.062676 7.887855 5.748546 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312351 0.000000 38 H 4.712336 2.456641 0.000000 39 H 6.302768 4.960081 4.306718 0.000000 40 H 4.763961 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804963 10.087226 7.326288 5.427407 42 H 11.096038 12.249649 13.922741 11.569327 9.486849 43 H 9.734046 11.176870 13.144216 11.544626 9.236373 44 H 6.031434 7.107641 9.061844 8.306706 6.113759 45 H 4.832168 5.528354 7.345158 6.678933 4.606672 46 H 5.807452 6.876705 8.453539 6.377376 4.041523 47 H 5.372308 6.965125 8.864943 7.545336 5.157997 48 H 6.703057 8.112085 9.924219 8.087372 5.702727 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481231 5.994787 4.537606 0.000000 45 H 4.566655 7.201653 6.089245 1.771889 0.000000 46 H 3.494570 6.391088 6.054794 4.766828 4.410026 47 H 4.896183 6.870495 5.981924 4.905970 4.824394 48 H 3.557189 5.128731 4.539439 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844719453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000026 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2233. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2422 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2209. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2421 1731. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000039 0.000000653 0.000000201 2 9 0.000000397 0.000001019 0.000000646 3 9 -0.000000317 0.000000403 -0.000000096 4 8 -0.000000140 -0.000000074 0.000000113 5 7 0.000000695 -0.000000097 0.000000585 6 7 0.000000553 -0.000000501 0.000000001 7 7 0.000001130 -0.000000335 0.000000534 8 7 -0.000000194 0.000000071 -0.000000110 9 7 -0.000000398 -0.000002008 -0.000001067 10 6 0.000000860 -0.000000727 0.000000381 11 6 0.000000704 -0.000000335 0.000000372 12 6 0.000000450 0.000000270 0.000000424 13 6 -0.000000024 0.000000256 0.000000097 14 6 -0.000000140 0.000000673 0.000000142 15 6 -0.000000587 0.000000774 -0.000000115 16 6 -0.000000132 0.000000432 0.000000146 17 6 -0.000000062 0.000000166 0.000000116 18 6 -0.000000099 -0.000000082 -0.000000264 19 6 -0.000000471 -0.000001619 -0.000001013 20 6 -0.000000206 -0.000000506 -0.000000375 21 6 -0.000000076 -0.000000703 -0.000000209 22 6 -0.000000143 -0.000001067 -0.000000494 23 6 -0.000000244 -0.000001308 -0.000000747 24 6 -0.000000400 -0.000001116 -0.000000665 25 6 -0.000000350 -0.000000703 -0.000000583 26 6 -0.000000044 0.000000563 0.000000110 27 6 -0.000000243 0.000000411 0.000000099 28 6 -0.000000165 0.000000555 0.000000130 29 6 -0.000000076 0.000000927 0.000000293 30 6 0.000000055 0.000001105 0.000000567 31 6 0.000000189 0.000000823 0.000000551 32 1 0.000000940 -0.000001027 0.000000220 33 1 0.000000839 0.000000235 0.000000616 34 1 -0.000000153 -0.000000057 -0.000000247 35 1 0.000000007 0.000000858 0.000000340 36 1 -0.000000056 0.000000188 0.000000087 37 1 0.000000061 -0.000000541 -0.000000161 38 1 -0.000000054 -0.000001204 -0.000000524 39 1 -0.000000594 -0.000001243 -0.000000923 40 1 -0.000000470 -0.000000576 -0.000000540 41 1 -0.000000299 0.000000126 -0.000000170 42 1 -0.000000087 0.000001089 0.000000343 43 1 0.000000222 0.000001372 0.000000684 44 1 0.000000606 0.000000422 0.000000595 45 1 0.000000484 0.000000005 0.000000260 46 1 -0.000000715 0.000000519 -0.000000263 47 1 -0.000000691 0.000000979 -0.000000079 48 1 -0.000000598 0.000000934 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000050 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= -4.91D-11 DEPred=-1.60D-11 R= 3.07D+00 Trust test= 3.07D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-4.30064972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726750D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.695952D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979013 6.698546 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347510 -0.042773 4 8 0 1.083860 8.428610 4.478997 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123734 10.940275 5.942255 7 7 0 2.684230 12.647491 4.567207 8 7 0 -0.489078 7.380168 6.492153 9 7 0 3.766020 4.200581 11.973164 10 6 0 3.039604 11.825014 5.587944 11 6 0 1.462987 12.228897 4.281316 12 6 0 -0.109883 10.438927 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118755 3.455546 16 6 0 -1.474969 7.895325 5.809772 17 6 0 -2.183589 7.277626 8.053905 18 6 0 -0.863877 7.030634 7.772015 19 6 0 2.981159 4.682669 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363677 10.063707 22 6 0 0.820124 5.787960 10.913042 23 6 0 2.016451 5.274527 10.390344 24 6 0 2.266084 5.346437 9.012746 25 6 0 1.325731 5.921556 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187489 9.285899 1.973621 28 6 0 1.301708 9.710965 0.658682 29 6 0 0.337322 10.494430 0.043740 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436209 2.099747 32 1 0 3.996160 11.881739 6.090284 33 1 0 0.807173 12.628758 3.520591 34 1 0 0.900367 7.982367 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069902 8.960447 37 1 0 -1.020538 6.777226 10.485571 38 1 0 0.630990 5.740822 11.980029 39 1 0 3.191150 4.949463 8.608509 40 1 0 1.514319 5.970438 7.105667 41 1 0 1.960582 8.673584 2.420552 42 1 0 0.460201 10.807768 -0.986858 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941385 11.088191 4.835021 45 1 0 -0.252768 10.114986 6.145849 46 1 0 -0.488805 6.497082 3.635191 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370870 7.426655 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446425 3.885975 5.610349 2.851490 0.000000 6 N 5.936381 5.187849 6.199054 3.087219 1.350480 7 N 7.632557 5.329544 5.677010 4.513083 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177775 10 C 7.217032 5.847251 6.185886 4.073113 2.083092 11 C 6.596618 4.021805 5.278182 3.824264 1.345771 12 C 4.088691 3.015634 5.833346 2.422624 1.446184 13 C 4.036796 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808964 5.597710 2.963038 5.059023 16 C 1.737351 4.233431 7.162257 2.933081 4.267824 17 C 1.714705 6.345603 9.526643 4.978048 5.926461 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189045 11.583240 12.244471 7.978234 9.177932 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734052 10.830310 6.072832 7.052424 22 C 6.073968 9.959524 11.626018 6.959851 7.963185 23 C 6.764815 10.225824 11.206183 6.764761 8.010564 24 C 6.297196 9.316565 9.900824 5.608237 7.150700 25 C 4.981853 7.997112 8.964120 4.470308 6.127115 26 C 5.267684 2.375001 3.626988 2.359588 3.018943 27 C 6.424918 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035678 4.684277 29 C 7.843590 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687878 3.684021 32 H 8.004059 6.922260 6.827660 4.796023 3.125272 33 H 6.778794 3.415985 5.095980 4.316983 2.136106 34 H 4.101049 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850012 37 H 4.423624 8.745562 11.361475 6.575295 7.302171 38 H 6.770360 10.821823 12.674760 7.980901 8.810997 39 H 7.122470 9.755544 9.738048 5.796379 7.478882 40 H 4.926281 7.377180 7.954329 3.623162 5.631063 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151682 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188885 47 H 3.463755 4.389285 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191977 11.285778 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971494 0.000000 11 C 2.203600 1.322266 5.675256 11.354398 2.087132 12 C 2.434560 3.603242 3.376423 10.049544 3.473545 13 C 3.298540 4.421950 2.970838 10.012510 4.295789 14 C 4.611646 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172309 10.365027 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989410 17 C 6.035486 8.042896 2.306719 7.760583 7.351288 18 C 5.249680 7.376242 1.378657 6.862565 6.556936 19 C 8.258410 10.409512 6.486788 1.163181 9.122546 20 C 5.640051 7.879827 2.462897 5.393198 6.865521 21 C 6.551575 8.803863 3.732643 4.832384 7.731844 22 C 7.276982 9.528782 4.877848 3.510261 8.350375 23 C 7.204006 9.418889 5.089921 2.592233 8.186499 24 C 6.382727 8.558216 4.252101 3.510965 7.368823 25 C 5.549509 7.751115 2.871180 4.833634 6.668329 26 C 4.025755 4.383106 4.427476 11.346584 4.661266 27 C 4.400406 4.501913 5.182645 11.510870 4.789652 28 C 5.486627 5.080464 6.532144 12.823988 5.638005 29 C 6.179201 5.532214 7.208577 13.916884 6.309594 30 C 5.919140 5.431493 6.690828 13.791373 6.212118 31 C 4.911358 4.876150 5.366192 12.572855 5.437281 32 H 2.101011 2.151116 6.367339 9.677884 1.081925 33 H 3.232455 2.149209 6.169129 12.297762 3.147015 34 H 3.259033 5.052393 1.909166 8.164060 4.405571 35 H 5.086670 6.132220 3.322115 10.948007 6.144753 36 H 6.905417 8.931124 3.350740 7.717315 8.204688 37 H 6.918031 9.122081 4.073497 5.635882 8.121063 38 H 8.106622 10.337689 5.835991 3.492965 9.147544 39 H 6.643652 8.709118 4.891970 3.494597 7.511323 40 H 5.140447 7.238475 2.525339 5.647573 6.237470 41 H 4.191289 4.574247 4.924601 10.701391 4.596539 42 H 7.127238 6.259275 8.281617 14.917961 7.135555 43 H 6.715957 6.098122 7.452817 14.705652 6.979617 44 H 3.262330 3.955783 4.086576 10.979614 4.118018 45 H 2.523948 4.187081 2.766767 9.224340 3.751688 46 H 5.647112 6.983147 2.990330 9.638426 6.682048 47 H 6.642247 7.932047 3.470388 10.546055 7.752097 48 H 6.087278 6.954634 4.179378 11.327152 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391918 8.972302 8.928732 8.920190 9.263472 20 C 7.398474 5.368955 5.283192 4.933639 5.478399 21 C 8.385256 6.411811 6.528685 6.146397 6.769185 22 C 9.267078 7.491999 7.595348 7.344708 7.885267 23 C 9.273069 7.683518 7.629579 7.543540 7.934339 24 C 8.390450 6.839743 6.598440 6.599147 6.872937 25 C 7.412183 5.641169 5.343153 5.237148 5.562524 26 C 3.318745 2.518393 1.525001 2.537999 2.998039 27 C 3.750012 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715140 5.089838 4.354474 5.125940 5.093825 30 C 4.373486 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859021 3.599917 4.874420 5.924525 34 H 4.410022 2.664943 1.923682 2.471600 3.067170 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624465 6.564719 6.820901 6.312939 7.046936 38 H 10.102352 8.352788 8.556922 8.275477 8.863712 39 H 8.642992 7.296951 6.939627 7.074877 7.214821 40 H 6.866433 5.154978 4.627409 4.613628 4.791182 41 H 4.043550 3.828279 2.726059 3.862697 3.817680 42 H 5.547869 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732535 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717748 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718496 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127007 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616150 11.492465 7.770222 32 H 6.775208 7.952544 7.069753 8.922561 7.168487 33 H 5.731834 7.624317 7.225373 11.305257 8.091919 34 H 2.424962 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187382 5.883515 4.634031 2.675948 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888303 7.131446 6.270168 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876390 44 H 3.380717 5.140495 5.009562 9.886041 6.131327 45 H 2.556095 3.926749 3.539929 8.133379 4.485729 46 H 2.767021 4.796517 4.187920 8.574010 5.084246 47 H 2.690501 4.482192 4.395345 9.435558 5.581935 48 H 3.436352 5.706916 5.403328 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077981 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360529 8.138304 7.054107 28 C 10.082310 10.989713 10.719052 9.474677 8.415064 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332488 11.439688 11.458108 10.362618 9.132397 31 C 8.979034 10.110203 10.190368 9.147515 7.885493 32 H 7.943629 8.395257 8.128039 7.365061 6.854881 33 H 9.105252 10.071992 10.136103 9.237120 8.178816 34 H 5.104352 5.999798 5.847220 4.730693 3.536773 35 H 6.804395 8.074371 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041563 8.664542 7.390552 6.407672 42 H 11.924369 12.920358 12.746741 11.536006 10.416946 43 H 11.065023 12.224421 12.325617 11.275706 10.012775 44 H 7.095820 8.254556 8.567911 7.791597 6.555209 45 H 5.426066 6.526897 6.826063 6.107599 4.917586 46 H 6.441023 7.428544 7.307739 6.150731 4.920195 47 H 6.779441 7.936113 8.091525 7.126718 5.814431 48 H 7.832108 8.935125 8.935180 7.822341 6.540125 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629903 5.619068 6.440080 7.202251 7.211438 33 H 3.172076 3.703035 4.116868 4.106654 3.623225 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340943 9.144513 10.515103 11.166612 10.527344 38 H 10.056286 10.630402 12.016022 12.851382 12.390607 39 H 8.145704 8.175638 9.457359 10.594633 10.579484 40 H 5.894192 6.118577 7.456565 8.468921 8.314543 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437673 46 H 3.324186 3.653529 4.732292 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402895 48 H 2.666445 3.192164 3.926549 4.232580 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474623 0.000000 33 H 3.117318 4.163052 0.000000 34 H 4.435089 5.036646 4.986970 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860574 8.756929 8.545836 5.217595 5.207685 37 H 9.150213 8.398921 9.278573 5.632682 6.818061 38 H 11.044913 9.150100 10.910399 7.023273 8.942725 39 H 9.441986 7.419296 9.515347 5.019757 8.084180 40 H 7.127340 6.491073 7.595134 2.753088 5.630433 41 H 3.369629 5.282307 4.264252 3.172370 4.523660 42 H 3.390745 7.983881 4.873756 6.933489 6.066398 43 H 2.136478 7.999742 4.121409 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644547 2.557508 45 H 4.109064 4.601945 3.786094 2.558159 3.022571 46 H 4.247108 7.425424 6.268185 2.647002 3.063004 47 H 4.426436 8.600799 6.839899 3.875614 2.512435 48 H 3.062673 7.887869 5.748527 3.742692 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763973 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804987 10.087245 7.326267 5.427380 42 H 11.096039 12.249674 13.922761 11.569308 9.486827 43 H 9.734050 11.176896 13.144237 11.544609 9.236353 44 H 6.031459 7.107701 9.061890 8.306686 6.113732 45 H 4.832179 5.528409 7.345202 6.678914 4.606639 46 H 5.807445 6.876695 8.453532 6.377389 4.041543 47 H 5.372298 6.965104 8.864927 7.545355 5.158024 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994778 4.537597 0.000000 45 H 4.566661 7.201651 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054791 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845170750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000027 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3123 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3296 3013. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000081 0.000000622 0.000000263 2 9 0.000000236 0.000001083 0.000000610 3 9 -0.000000389 0.000000430 -0.000000064 4 8 -0.000000143 0.000000040 -0.000000288 5 7 0.000000728 -0.000000111 0.000000185 6 7 0.000000693 -0.000000530 0.000000376 7 7 0.000000787 -0.000000431 0.000000244 8 7 -0.000000249 0.000000020 -0.000000116 9 7 -0.000000460 -0.000001978 -0.000001129 10 6 0.000000825 -0.000000865 0.000000349 11 6 0.000000812 0.000000039 0.000000706 12 6 0.000000511 0.000000099 0.000000340 13 6 0.000000102 0.000000411 0.000000186 14 6 -0.000000187 0.000000561 0.000000161 15 6 -0.000000545 0.000000786 -0.000000018 16 6 -0.000000064 0.000000344 0.000000052 17 6 -0.000000027 0.000000227 -0.000000011 18 6 -0.000000111 -0.000000102 -0.000000055 19 6 -0.000000297 -0.000001714 -0.000000864 20 6 -0.000000203 -0.000000484 -0.000000322 21 6 -0.000000064 -0.000000657 -0.000000415 22 6 -0.000000097 -0.000001063 -0.000000555 23 6 -0.000000389 -0.000001243 -0.000000714 24 6 -0.000000505 -0.000001079 -0.000000808 25 6 -0.000000395 -0.000000742 -0.000000513 26 6 0.000000065 0.000000500 0.000000311 27 6 -0.000000148 0.000000362 0.000000035 28 6 -0.000000206 0.000000576 0.000000100 29 6 -0.000000040 0.000000939 0.000000349 30 6 0.000000128 0.000001080 0.000000498 31 6 0.000000129 0.000000920 0.000000396 32 1 0.000000957 -0.000001036 0.000000186 33 1 0.000000889 0.000000190 0.000000703 34 1 -0.000000136 -0.000000188 -0.000000063 35 1 -0.000000040 0.000000883 0.000000347 36 1 0.000000019 0.000000171 0.000000081 37 1 0.000000074 -0.000000494 -0.000000156 38 1 -0.000000025 -0.000001189 -0.000000498 39 1 -0.000000579 -0.000001282 -0.000000898 40 1 -0.000000492 -0.000000582 -0.000000573 41 1 -0.000000259 0.000000092 -0.000000126 42 1 -0.000000083 0.000001060 0.000000401 43 1 0.000000222 0.000001353 0.000000714 44 1 0.000000579 0.000000435 0.000000560 45 1 0.000000472 0.000000073 0.000000373 46 1 -0.000000706 0.000000529 -0.000000264 47 1 -0.000000712 0.000000967 -0.000000072 48 1 -0.000000597 0.000000976 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001978 RMS 0.000000586 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 0.000000042 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -9.55D-12 DEPred=-1.70D-11 R= 5.63D-01 Trust test= 5.63D-01 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.52182629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.330776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979011 6.698544 2 9 0 -1.994852 10.816556 2.790160 3 9 0 2.389859 9.347517 -0.042765 4 8 0 1.083862 8.428605 4.478996 5 7 0 1.111217 11.213436 5.091373 6 7 0 2.123745 10.940272 5.942234 7 7 0 2.684205 12.647515 4.567203 8 7 0 -0.489079 7.380161 6.492151 9 7 0 3.766015 4.200575 11.973165 10 6 0 3.039602 11.825023 5.587922 11 6 0 1.462961 12.228916 4.281327 12 6 0 -0.109881 10.438920 5.113595 13 6 0 -0.053385 9.196318 4.181822 14 6 0 -1.352371 8.343990 4.379154 15 6 0 -1.368974 7.118752 3.455543 16 6 0 -1.474969 7.895319 5.809770 17 6 0 -2.183589 7.277627 8.053905 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981155 4.682664 11.262831 20 6 0 0.123824 6.434240 8.682000 21 6 0 -0.110427 6.363701 10.063709 22 6 0 0.820134 5.787983 10.913045 23 6 0 2.016448 5.274523 10.390344 24 6 0 2.266069 5.346408 9.012742 25 6 0 1.325718 5.921528 8.172207 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187496 9.285901 1.973627 28 6 0 1.301717 9.710970 0.658689 29 6 0 0.337331 10.494435 0.043746 30 6 0 -0.781225 10.861124 0.785600 31 6 0 -0.893294 10.436209 2.099749 32 1 0 3.996166 11.881748 6.090246 33 1 0 0.807130 12.628785 3.520619 34 1 0 0.900369 7.982359 5.329519 35 1 0 -2.211013 8.978547 4.143417 36 1 0 -2.733785 7.069904 8.960448 37 1 0 -1.020517 6.777271 10.485575 38 1 0 0.631008 5.740865 11.980035 39 1 0 3.191126 4.949414 8.608504 40 1 0 1.514296 5.970391 7.105660 41 1 0 1.960588 8.673586 2.420558 42 1 0 0.460213 10.807775 -0.986852 43 1 0 -1.568147 11.472149 0.357354 44 1 0 -0.941389 11.088180 4.835032 45 1 0 -0.252759 10.114976 6.145854 46 1 0 -0.488800 6.497079 3.635189 47 1 0 -2.263933 6.518198 3.637242 48 1 0 -1.370864 7.426653 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926372 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446423 3.885969 5.610342 2.851497 0.000000 6 N 5.936392 5.187843 6.199024 3.087215 1.350480 7 N 7.632554 5.329527 5.677008 4.513101 2.192174 8 N 2.556075 5.270759 7.407016 2.761552 4.383734 9 N 9.349359 12.699857 13.144101 9.012921 10.177781 10 C 7.217040 5.847239 6.185857 4.073118 2.083091 11 C 6.596609 4.021791 5.278197 3.824285 1.345771 12 C 4.088686 3.015638 5.833345 2.422624 1.446184 13 C 4.036795 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715611 3.808965 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345600 9.526643 4.978047 5.926460 18 C 2.543279 6.358553 8.776419 4.073326 5.346278 19 C 8.189045 11.583239 12.244468 7.978233 9.177938 20 C 3.982949 7.642464 9.473311 4.750201 6.058735 21 C 4.699424 8.734042 10.830301 6.072823 7.052409 22 C 6.073968 9.959515 11.626009 6.959843 7.963174 23 C 6.764815 10.225822 11.206180 6.764760 8.010569 24 C 6.297195 9.316571 9.900829 5.608244 7.150723 25 C 4.981851 7.997119 8.964126 4.470317 6.127139 26 C 5.267683 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684269 29 C 7.843590 3.617407 2.352822 4.949385 5.156976 30 C 6.931105 2.343744 3.610120 4.799674 4.716475 31 C 5.610746 1.354533 4.068748 3.687877 3.684014 32 H 8.004072 6.922247 6.827618 4.796024 3.125272 33 H 6.778775 3.415969 5.096023 4.317010 2.136106 34 H 4.101051 4.781560 5.739657 0.977851 3.246694 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256437 10.606464 6.041846 6.850010 37 H 4.423625 8.745545 11.361460 6.575280 7.302141 38 H 6.770361 10.821810 12.674747 7.980890 8.810976 39 H 7.122468 9.755555 9.738059 5.796392 7.478917 40 H 4.926279 7.377193 7.954343 3.623183 5.631105 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126433 43 H 7.373269 2.555470 4.509984 5.769250 5.445811 44 H 4.151667 2.316261 6.157923 3.361807 2.072339 45 H 3.496624 3.845489 6.772845 2.721915 2.044254 46 H 4.208794 4.651897 5.471656 2.629842 5.188886 47 H 3.463761 4.389286 6.573072 3.945369 5.962498 48 H 4.611297 3.468072 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450129 6.443615 0.000000 9 N 9.191991 11.285804 7.632634 0.000000 10 C 1.321785 1.358185 5.746827 9.971520 0.000000 11 C 2.203600 1.322266 5.675265 11.354413 2.087132 12 C 2.434560 3.603242 3.376420 10.049538 3.473545 13 C 3.298533 4.421954 2.970837 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051605 5.733075 15 C 5.743408 6.944874 3.172308 10.365025 6.792023 16 C 4.715934 6.436309 1.304995 8.894183 5.989420 17 C 6.035499 8.042897 2.306719 7.760582 7.351300 18 C 5.249694 7.376252 1.378657 6.862565 6.556951 19 C 8.258424 10.409537 6.486787 1.163181 9.122571 20 C 5.640065 7.879841 2.462896 5.393197 6.865540 21 C 6.551572 8.803856 3.732640 4.832384 7.731844 22 C 7.276981 9.528780 4.877845 3.510261 8.350379 23 C 7.204020 9.418911 5.089920 2.592233 8.186523 24 C 6.382758 8.558260 4.252102 3.510965 7.368867 25 C 5.549543 7.751157 2.871182 4.833633 6.668372 26 C 4.025738 4.383102 4.427475 11.346582 4.661251 27 C 4.400381 4.501913 5.182645 11.510867 4.789631 28 C 5.486599 5.080458 6.532143 12.823985 5.637979 29 C 6.179175 5.532200 7.208577 13.916881 6.309566 30 C 5.919120 5.431474 6.690827 13.791370 6.212094 31 C 4.911343 4.876136 5.366191 12.572853 5.437262 32 H 2.101011 2.151116 6.367358 9.677919 1.081925 33 H 3.232455 2.149208 6.169134 12.297774 3.147015 34 H 3.259036 5.052412 1.909168 8.164058 4.405582 35 H 5.086672 6.132216 3.322114 10.948005 6.144752 36 H 6.905431 8.931123 3.350740 7.717313 8.204700 37 H 6.918014 9.122053 4.073493 5.635883 8.121046 38 H 8.106611 10.337674 5.835988 3.492965 9.147536 39 H 6.643695 8.709182 4.891972 3.494596 7.511384 40 H 5.140497 7.238538 2.525343 5.647573 6.237532 41 H 4.191263 4.574256 4.924600 10.701387 4.596523 42 H 7.127210 6.259258 8.281616 14.917957 7.135523 43 H 6.715940 6.098099 7.452817 14.705649 6.979592 44 H 3.262333 3.955779 4.086567 10.979603 4.118018 45 H 2.523955 4.187081 2.766764 9.224328 3.751692 46 H 5.647107 6.983156 2.990328 9.638424 6.682049 47 H 6.642247 7.932050 3.470387 10.546054 7.752098 48 H 6.087269 6.954634 4.179377 11.327150 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900471 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969517 2.522640 1.504326 2.481264 17 C 7.214217 4.789515 4.817901 3.915590 4.672662 18 C 6.679913 4.387725 4.270431 3.670836 4.346816 19 C 10.391931 8.972296 8.928729 8.920189 9.263471 20 C 7.398479 5.368948 5.283189 4.933638 5.478399 21 C 8.385240 6.411790 6.528674 6.146393 6.769188 22 C 9.267067 7.491980 7.595337 7.344705 7.885269 23 C 9.273081 7.683511 7.629576 7.543539 7.934338 24 C 8.390483 6.839749 6.598445 6.599148 6.872933 25 C 7.412215 5.641177 5.343159 5.237149 5.562519 26 C 3.318751 2.518393 1.525001 2.538000 2.998040 27 C 3.750027 3.587763 2.534549 3.622800 3.664444 28 C 4.414698 4.729557 3.809677 4.770186 4.655597 29 C 4.715142 5.089838 4.354474 5.125941 5.093827 30 C 4.373480 4.400057 3.851707 4.424454 4.634587 31 C 3.677637 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220391 6.637050 7.642809 33 H 1.081057 2.859019 3.599931 4.874423 5.924536 34 H 4.410041 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131559 5.747470 5.877197 4.951753 5.671779 37 H 8.624430 6.564686 6.820883 6.312933 7.046941 38 H 10.102330 8.352762 8.556908 8.275473 8.863716 39 H 8.643042 7.296966 6.939637 7.074879 7.214814 40 H 6.866487 5.155001 4.627425 4.613631 4.791173 41 H 4.043571 3.828276 2.726058 3.862698 3.817681 42 H 5.547869 6.138120 5.438361 6.176545 6.057202 43 H 5.015762 5.080938 4.701113 5.099687 5.347010 44 H 2.718228 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089402 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979279 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429052 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161827 3.764071 2.486884 3.718496 1.402609 26 C 3.865302 6.247970 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875335 8.224130 7.968029 12.731898 9.097777 31 C 4.534172 6.862468 6.616148 11.492463 7.770220 32 H 6.775221 7.952563 7.069775 8.922595 7.168513 33 H 5.731831 7.624301 7.225369 11.305267 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829049 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408585 40 H 3.784229 4.035144 2.687722 4.592601 2.152538 41 H 4.888303 7.131444 6.270167 9.754733 6.898843 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786903 8.671808 13.628011 9.876387 44 H 3.380708 5.140478 5.009548 9.886030 6.131313 45 H 2.556097 3.926743 3.539922 8.133368 4.485719 46 H 2.767021 4.796521 4.187921 8.574008 5.084246 47 H 2.690502 4.482197 4.395347 9.435557 5.581936 48 H 3.436352 5.706918 5.403329 10.241737 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077971 9.032041 7.923387 6.713093 27 C 8.699040 9.606435 9.360526 8.138309 7.054113 28 C 10.082300 10.989703 10.719049 9.474682 8.415070 29 C 10.847263 11.854343 11.709782 10.519748 9.378713 30 C 10.332478 11.439679 11.458105 10.362623 9.132402 31 C 8.979024 10.110194 10.190366 9.147520 7.885499 32 H 7.943637 8.395270 8.128072 7.365114 6.854932 33 H 9.105230 10.071976 10.136110 9.237149 8.178844 34 H 5.104344 5.999791 5.847218 4.730699 3.536781 35 H 6.804391 8.074367 8.403291 7.546325 6.171302 36 H 2.932221 4.252799 5.275672 5.288829 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248784 9.041553 8.664539 7.390557 6.407679 42 H 11.924359 12.920349 12.746738 11.536010 10.416951 43 H 11.065014 12.224412 12.325614 11.275711 10.012780 44 H 7.095792 8.254532 8.567899 7.791598 6.555212 45 H 5.426041 6.526874 6.826052 6.107601 4.917591 46 H 6.441027 7.428547 7.307738 6.150726 4.920189 47 H 6.779450 7.936119 8.091525 7.126711 5.814422 48 H 7.832110 8.935127 8.935179 7.822337 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629884 5.619040 6.440043 7.202213 7.211408 33 H 3.172096 3.703071 4.116904 4.106678 3.623234 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033282 9.220302 37 H 8.340925 9.144496 10.515087 11.166596 10.527328 38 H 10.056272 10.630389 12.016009 12.851368 12.390594 39 H 8.145715 8.175650 9.457370 10.594644 10.579495 40 H 5.894207 6.118593 7.456579 8.468935 8.314556 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936605 4.994405 4.058953 45 H 3.462984 4.491011 5.717395 6.142306 5.437677 46 H 3.324187 3.653530 4.732293 5.436893 5.220206 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666446 3.192166 3.926551 4.232582 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474602 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036656 4.986991 0.000000 35 H 2.835091 7.123749 4.777165 3.475619 0.000000 36 H 7.860573 8.756949 8.545816 5.217595 5.207686 37 H 9.150196 8.398912 9.278530 5.632669 6.818054 38 H 11.044899 9.150101 10.910370 7.023262 8.942720 39 H 9.441996 7.419365 9.515395 5.019768 8.084183 40 H 7.127354 6.491140 7.595184 2.753108 5.630437 41 H 3.369629 5.282281 4.264293 3.172367 4.523660 42 H 3.390745 7.983840 4.873779 6.933488 6.066398 43 H 2.136478 7.999713 4.121407 6.557029 4.578821 44 H 2.812321 5.156042 2.675531 3.644546 2.557504 45 H 4.109068 4.601950 3.786087 2.558157 3.022579 46 H 4.247109 7.425422 6.268203 2.646999 3.063004 47 H 4.426437 8.600799 6.839905 3.875613 2.512435 48 H 3.062675 7.887858 5.748540 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312344 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302771 4.960081 4.306718 0.000000 40 H 4.763965 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804970 10.087231 7.326278 5.427396 42 H 11.096039 12.249657 13.922748 11.569319 9.486840 43 H 9.734048 11.176880 13.144223 11.544619 9.236365 44 H 6.031441 7.107660 9.061858 8.306697 6.113748 45 H 4.832173 5.528373 7.345173 6.678924 4.606658 46 H 5.807449 6.876701 8.453537 6.377381 4.041530 47 H 5.372305 6.965118 8.864938 7.545343 5.158007 48 H 6.703055 8.112083 9.924217 8.087375 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994785 4.537605 0.000000 45 H 4.566656 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391086 6.054792 4.766830 4.410027 47 H 4.896182 6.870494 5.981924 4.905972 4.824393 48 H 3.557189 5.128729 4.539437 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845243697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000019 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3142 1528. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000030 0.000000637 0.000000243 2 9 0.000000370 0.000001027 0.000000660 3 9 -0.000000334 0.000000410 -0.000000084 4 8 -0.000000122 -0.000000088 0.000000077 5 7 0.000000580 -0.000000211 0.000000563 6 7 0.000000623 -0.000000488 0.000000065 7 7 0.000001166 -0.000000416 0.000000618 8 7 -0.000000172 0.000000057 -0.000000118 9 7 -0.000000418 -0.000001996 -0.000001086 10 6 0.000000866 -0.000000637 0.000000269 11 6 0.000000808 -0.000000223 0.000000419 12 6 0.000000432 0.000000228 0.000000405 13 6 0.000000007 0.000000261 0.000000129 14 6 -0.000000136 0.000000660 0.000000141 15 6 -0.000000579 0.000000775 -0.000000103 16 6 -0.000000107 0.000000433 0.000000106 17 6 -0.000000082 0.000000169 0.000000111 18 6 -0.000000160 -0.000000078 -0.000000206 19 6 -0.000000405 -0.000001658 -0.000000958 20 6 -0.000000202 -0.000000513 -0.000000329 21 6 -0.000000090 -0.000000688 -0.000000264 22 6 -0.000000164 -0.000001057 -0.000000494 23 6 -0.000000273 -0.000001294 -0.000000742 24 6 -0.000000396 -0.000001115 -0.000000712 25 6 -0.000000373 -0.000000698 -0.000000583 26 6 -0.000000055 0.000000567 0.000000134 27 6 -0.000000183 0.000000396 0.000000040 28 6 -0.000000192 0.000000571 0.000000120 29 6 -0.000000074 0.000000925 0.000000319 30 6 0.000000097 0.000001091 0.000000533 31 6 0.000000152 0.000000859 0.000000509 32 1 0.000000883 -0.000001038 0.000000188 33 1 0.000000805 0.000000243 0.000000591 34 1 -0.000000170 -0.000000061 -0.000000226 35 1 -0.000000003 0.000000877 0.000000331 36 1 -0.000000021 0.000000191 0.000000058 37 1 0.000000079 -0.000000534 -0.000000164 38 1 -0.000000041 -0.000001202 -0.000000511 39 1 -0.000000585 -0.000001258 -0.000000915 40 1 -0.000000474 -0.000000579 -0.000000549 41 1 -0.000000292 0.000000122 -0.000000163 42 1 -0.000000087 0.000001083 0.000000360 43 1 0.000000223 0.000001367 0.000000694 44 1 0.000000594 0.000000435 0.000000573 45 1 0.000000475 0.000000004 0.000000302 46 1 -0.000000709 0.000000520 -0.000000261 47 1 -0.000000695 0.000000981 -0.000000075 48 1 -0.000000598 0.000000944 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001996 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000039 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -1.96D-11 DEPred=-8.33D-12 R= 2.35D+00 Trust test= 2.35D+00 RLast= 6.83D-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 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-2.24424389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 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0.01389 D29 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92767 0.00000 0.00000 -0.00001 -0.00001 0.92766 D31 3.04236 -0.00000 0.00000 -0.00001 -0.00001 3.04235 D32 -1.12670 -0.00000 0.00000 -0.00001 -0.00001 -1.12671 D33 3.05633 0.00000 0.00000 -0.00001 -0.00001 3.05632 D34 -1.11217 -0.00000 0.00000 -0.00001 -0.00001 -1.11218 D35 1.00195 -0.00000 0.00000 -0.00001 -0.00001 1.00195 D36 -1.13998 0.00000 0.00000 -0.00001 -0.00001 -1.13999 D37 0.97471 -0.00000 0.00000 -0.00001 -0.00001 0.97470 D38 3.08884 -0.00000 0.00000 -0.00001 -0.00001 3.08883 D39 -1.05738 -0.00000 0.00000 -0.00000 -0.00000 -1.05738 D40 1.07234 -0.00000 0.00000 -0.00000 -0.00000 1.07234 D41 3.13638 -0.00000 0.00000 -0.00000 -0.00000 3.13638 D42 3.11621 -0.00000 0.00000 -0.00000 -0.00000 3.11621 D43 -1.03726 -0.00000 0.00000 -0.00000 -0.00000 -1.03726 D44 1.02678 -0.00000 0.00000 -0.00000 -0.00000 1.02678 D45 1.00881 0.00000 0.00000 -0.00000 -0.00000 1.00880 D46 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D47 -1.08062 0.00000 0.00000 -0.00000 -0.00000 -1.08062 D48 -0.01117 0.00000 0.00000 0.00000 0.00000 -0.01116 D49 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D50 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 D51 -1.05718 0.00000 0.00000 0.00000 0.00000 -1.05718 D52 -2.10988 0.00000 0.00000 0.00000 0.00000 -2.10988 D53 1.04491 0.00000 0.00000 0.00000 0.00000 1.04491 D54 1.00813 0.00000 0.00000 0.00000 0.00000 1.00813 D55 3.10308 0.00000 0.00000 0.00000 0.00000 3.10308 D56 -1.09005 0.00000 0.00000 0.00000 0.00000 -1.09004 D57 -1.13159 0.00000 0.00000 -0.00000 -0.00000 -1.13159 D58 0.96336 -0.00000 0.00000 -0.00000 -0.00000 0.96336 D59 3.05342 -0.00000 0.00000 -0.00000 -0.00000 3.05342 D60 3.08706 -0.00000 0.00000 0.00000 0.00000 3.08706 D61 -1.10117 -0.00000 0.00000 -0.00000 -0.00000 -1.10117 D62 0.98889 -0.00000 0.00000 -0.00000 -0.00000 0.98889 D63 2.36256 0.00000 0.00000 0.00001 0.00001 2.36256 D64 -0.80745 0.00000 0.00000 0.00000 0.00000 -0.80744 D65 -1.76950 0.00000 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0.00693 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00631 0.00000 0.00000 -0.00000 -0.00000 0.00631 D86 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D87 -3.11687 -0.00000 0.00000 -0.00000 -0.00000 -3.11687 D88 0.01531 -0.00000 0.00000 -0.00000 -0.00000 0.01531 D89 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D90 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D92 -3.13152 -0.00000 0.00000 -0.00000 -0.00000 -3.13152 D93 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D94 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D95 -0.00376 -0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13299 0.00000 0.00000 0.00000 0.00000 -3.13299 D99 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D100 0.00486 -0.00000 0.00000 0.00000 0.00000 0.00486 D101 -3.12885 -0.00000 0.00000 0.00000 0.00000 -3.12885 D102 0.01315 -0.00000 0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.618136D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979011 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347510 -0.042773 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940274 5.942255 7 7 0 2.684230 12.647491 4.567207 8 7 0 -0.489078 7.380167 6.492152 9 7 0 3.766020 4.200582 11.973165 10 6 0 3.039604 11.825013 5.587944 11 6 0 1.462987 12.228898 4.281317 12 6 0 -0.109882 10.438926 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118756 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981159 4.682670 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363678 10.063707 22 6 0 0.820124 5.787961 10.913042 23 6 0 2.016451 5.274528 10.390344 24 6 0 2.266083 5.346437 9.012746 25 6 0 1.325731 5.921555 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187490 9.285899 1.973622 28 6 0 1.301708 9.710966 0.658683 29 6 0 0.337322 10.494430 0.043741 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436209 2.099747 32 1 0 3.996161 11.881738 6.090282 33 1 0 0.807172 12.628759 3.520593 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020538 6.777227 10.485571 38 1 0 0.630990 5.740823 11.980029 39 1 0 3.191150 4.949463 8.608509 40 1 0 1.514319 5.970437 7.105667 41 1 0 1.960583 8.673584 2.420552 42 1 0 0.460202 10.807769 -0.986858 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941384 11.088191 4.835021 45 1 0 -0.252768 10.114985 6.145849 46 1 0 -0.488806 6.497083 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370871 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446426 3.885975 5.610349 2.851490 0.000000 6 N 5.936382 5.187849 6.199053 3.087219 1.350480 7 N 7.632558 5.329544 5.677010 4.513084 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177773 10 C 7.217033 5.847251 6.185884 4.073113 2.083092 11 C 6.596619 4.021805 5.278183 3.824265 1.345771 12 C 4.088692 3.015635 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345603 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189045 11.583240 12.244471 7.978234 9.177931 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734051 10.830310 6.072831 7.052423 22 C 6.073968 9.959523 11.626018 6.959851 7.963184 23 C 6.764815 10.225824 11.206183 6.764761 8.010563 24 C 6.297196 9.316565 9.900824 5.608237 7.150699 25 C 4.981853 7.997112 8.964121 4.470308 6.127115 26 C 5.267685 2.375001 3.626988 2.359588 3.018943 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035677 4.684277 29 C 7.843591 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687878 3.684021 32 H 8.004060 6.922260 6.827658 4.796023 3.125272 33 H 6.778794 3.415985 5.095982 4.316984 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361475 6.575294 7.302170 38 H 6.770360 10.821822 12.674760 7.980901 8.810996 39 H 7.122470 9.755544 9.738048 5.796379 7.478881 40 H 4.926281 7.377180 7.954330 3.623162 5.631063 41 H 6.561191 4.513804 2.589675 2.250744 3.782266 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151683 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721918 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191976 11.285777 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971493 0.000000 11 C 2.203600 1.322266 5.675256 11.354397 2.087132 12 C 2.434560 3.603242 3.376423 10.049543 3.473545 13 C 3.298539 4.421950 2.970838 10.012509 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944870 3.172309 10.365027 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989410 17 C 6.035487 8.042896 2.306719 7.760583 7.351289 18 C 5.249680 7.376242 1.378657 6.862565 6.556936 19 C 8.258409 10.409512 6.486788 1.163181 9.122545 20 C 5.640051 7.879827 2.462897 5.393198 6.865520 21 C 6.551574 8.803862 3.732643 4.832384 7.731843 22 C 7.276981 9.528781 4.877848 3.510261 8.350374 23 C 7.204005 9.418888 5.089921 2.592233 8.186498 24 C 6.382726 8.558216 4.252101 3.510965 7.368823 25 C 5.549509 7.751115 2.871180 4.833634 6.668328 26 C 4.025754 4.383106 4.427476 11.346584 4.661265 27 C 4.400405 4.501913 5.182645 11.510870 4.789651 28 C 5.486626 5.080464 6.532144 12.823988 5.638004 29 C 6.179200 5.532214 7.208577 13.916884 6.309593 30 C 5.919140 5.431492 6.690828 13.791373 6.212118 31 C 4.911358 4.876149 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367339 9.677883 1.081925 33 H 3.232455 2.149209 6.169129 12.297761 3.147015 34 H 3.259032 5.052394 1.909166 8.164060 4.405571 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905418 8.931124 3.350740 7.717315 8.204689 37 H 6.918030 9.122080 4.073497 5.635882 8.121062 38 H 8.106620 10.337688 5.835991 3.492965 9.147543 39 H 6.643652 8.709118 4.891970 3.494597 7.511323 40 H 5.140447 7.238475 2.525339 5.647573 6.237470 41 H 4.191288 4.574247 4.924601 10.701390 4.596538 42 H 7.127237 6.259275 8.281617 14.917960 7.135554 43 H 6.715957 6.098121 7.452817 14.705652 6.979617 44 H 3.262331 3.955783 4.086576 10.979613 4.118018 45 H 2.523949 4.187082 2.766766 9.224339 3.751688 46 H 5.647111 6.983147 2.990330 9.638427 6.682048 47 H 6.642247 7.932047 3.470389 10.546056 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391917 8.972301 8.928732 8.920190 9.263473 20 C 7.398473 5.368954 5.283192 4.933639 5.478399 21 C 8.385255 6.411810 6.528684 6.146396 6.769185 22 C 9.267076 7.491998 7.595347 7.344708 7.885268 23 C 9.273068 7.683517 7.629579 7.543540 7.934340 24 C 8.390450 6.839742 6.598440 6.599147 6.872937 25 C 7.412183 5.641169 5.343153 5.237148 5.562525 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750013 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410023 2.664942 1.923682 2.471600 3.067171 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951753 5.671774 37 H 8.624464 6.564717 6.820900 6.312939 7.046937 38 H 10.102351 8.352787 8.556922 8.275477 8.863712 39 H 8.642992 7.296950 6.939626 7.074877 7.214821 40 H 6.866434 5.154978 4.627409 4.613628 4.791182 41 H 4.043551 3.828278 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015775 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732535 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127007 8.529815 7.904014 11.855475 8.746311 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731900 9.097779 31 C 4.534172 6.862470 6.616150 11.492465 7.770222 32 H 6.775208 7.952545 7.069754 8.922560 7.168487 33 H 5.731834 7.624317 7.225373 11.305256 8.091918 34 H 2.424962 4.174891 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187382 5.883515 4.634031 2.675948 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380717 5.140495 5.009562 9.886040 6.131326 45 H 2.556095 3.926749 3.539929 8.133378 4.485728 46 H 2.767021 4.796517 4.187920 8.574011 5.084247 47 H 2.690501 4.482191 4.395345 9.435558 5.581935 48 H 3.436352 5.706916 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360529 8.138304 7.054107 28 C 10.082310 10.989712 10.719052 9.474677 8.415064 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439687 11.458108 10.362618 9.132397 31 C 8.979033 10.110203 10.190368 9.147515 7.885493 32 H 7.943629 8.395257 8.128038 7.365061 6.854881 33 H 9.105251 10.071991 10.136102 9.237120 8.178816 34 H 5.104352 5.999798 5.847220 4.730693 3.536773 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664542 7.390552 6.407673 42 H 11.924368 12.920357 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325617 11.275706 10.012775 44 H 7.095819 8.254555 8.567910 7.791596 6.555209 45 H 5.426064 6.526895 6.826062 6.107599 4.917586 46 H 6.441024 7.428545 7.307740 6.150732 4.920196 47 H 6.779442 7.936113 8.091525 7.126719 5.814431 48 H 7.832108 8.935126 8.935181 7.822341 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619067 6.440078 7.202249 7.211437 33 H 3.172077 3.703037 4.116870 4.106656 3.623226 34 H 3.195930 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340942 9.144512 10.515103 11.166611 10.527344 38 H 10.056285 10.630402 12.016022 12.851381 12.390607 39 H 8.145704 8.175639 9.457359 10.594633 10.579484 40 H 5.894192 6.118578 7.456565 8.468922 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653529 4.732291 5.436891 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666445 3.192164 3.926549 4.232580 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474623 0.000000 33 H 3.117319 4.163051 0.000000 34 H 4.435089 5.036646 4.986970 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860575 8.756930 8.545836 5.217595 5.207686 37 H 9.150212 8.398920 9.278571 5.632682 6.818061 38 H 11.044912 9.150100 10.910397 7.023272 8.942725 39 H 9.441986 7.419296 9.515348 5.019757 8.084180 40 H 7.127340 6.491073 7.595135 2.753088 5.630433 41 H 3.369629 5.282306 4.264254 3.172370 4.523660 42 H 3.390745 7.983880 4.873757 6.933489 6.066398 43 H 2.136478 7.999741 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675541 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022570 46 H 4.247107 7.425424 6.268186 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875614 2.512435 48 H 3.062673 7.887868 5.748528 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087245 7.326267 5.427380 42 H 11.096040 12.249673 13.922761 11.569309 9.486828 43 H 9.734050 11.176896 13.144236 11.544609 9.236353 44 H 6.031459 7.107699 9.061889 8.306686 6.113732 45 H 4.832179 5.528408 7.345201 6.678914 4.606639 46 H 5.807445 6.876696 8.453532 6.377390 4.041543 47 H 5.372298 6.965105 8.864928 7.545355 5.158024 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994778 4.537597 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845242565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000017 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1100 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3471 3361. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000074 0.000000624 0.000000269 2 9 0.000000251 0.000001075 0.000000608 3 9 -0.000000381 0.000000426 -0.000000064 4 8 -0.000000125 0.000000033 -0.000000259 5 7 0.000000682 -0.000000166 0.000000278 6 7 0.000000688 -0.000000558 0.000000333 7 7 0.000000886 -0.000000503 0.000000425 8 7 -0.000000209 0.000000016 -0.000000112 9 7 -0.000000491 -0.000001955 -0.000001158 10 6 0.000000862 -0.000000721 0.000000234 11 6 0.000000801 0.000000049 0.000000607 12 6 0.000000477 0.000000153 0.000000341 13 6 0.000000069 0.000000374 0.000000182 14 6 -0.000000188 0.000000573 0.000000143 15 6 -0.000000553 0.000000779 -0.000000025 16 6 -0.000000083 0.000000355 0.000000067 17 6 -0.000000030 0.000000224 0.000000001 18 6 -0.000000124 -0.000000094 -0.000000086 19 6 -0.000000107 -0.000001837 -0.000000687 20 6 -0.000000192 -0.000000496 -0.000000309 21 6 -0.000000086 -0.000000642 -0.000000442 22 6 -0.000000248 -0.000000996 -0.000000494 23 6 -0.000000435 -0.000001212 -0.000000784 24 6 -0.000000464 -0.000001078 -0.000000944 25 6 -0.000000444 -0.000000711 -0.000000538 26 6 0.000000059 0.000000510 0.000000289 27 6 -0.000000154 0.000000366 0.000000043 28 6 -0.000000202 0.000000580 0.000000102 29 6 -0.000000049 0.000000935 0.000000356 30 6 0.000000131 0.000001079 0.000000500 31 6 0.000000124 0.000000918 0.000000415 32 1 0.000000934 -0.000001055 0.000000189 33 1 0.000000853 0.000000203 0.000000682 34 1 -0.000000136 -0.000000180 -0.000000084 35 1 -0.000000041 0.000000877 0.000000351 36 1 0.000000015 0.000000179 0.000000069 37 1 0.000000094 -0.000000501 -0.000000152 38 1 -0.000000009 -0.000001191 -0.000000469 39 1 -0.000000558 -0.000001304 -0.000000895 40 1 -0.000000487 -0.000000596 -0.000000557 41 1 -0.000000260 0.000000090 -0.000000126 42 1 -0.000000083 0.000001064 0.000000395 43 1 0.000000222 0.000001356 0.000000712 44 1 0.000000591 0.000000425 0.000000569 45 1 0.000000479 0.000000059 0.000000369 46 1 -0.000000705 0.000000526 -0.000000263 47 1 -0.000000706 0.000000972 -0.000000073 48 1 -0.000000596 0.000000975 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001955 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000046 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= 4.18D-11 DEPred=-7.62D-12 R=-5.49D+00 Trust test=-5.49D+00 RLast= 6.53D-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 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-3.38947784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11187 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 -0.00000 0.00000 0.00000 0.00000 2.14367 A41 2.15729 0.00000 0.00000 -0.00000 -0.00000 2.15729 A42 1.92820 0.00000 0.00000 -0.00000 -0.00000 1.92820 A43 2.10550 0.00000 0.00000 0.00000 0.00000 2.10551 A44 2.24921 -0.00000 0.00000 -0.00000 -0.00000 2.24921 A45 1.98955 0.00000 0.00000 0.00000 0.00000 1.98955 A46 2.08870 -0.00000 0.00000 -0.00000 -0.00000 2.08870 A47 2.20484 -0.00000 0.00000 -0.00000 -0.00000 2.20484 A48 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A49 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A50 2.07438 0.00000 0.00000 0.00000 0.00000 2.07438 A51 2.10890 0.00000 0.00000 -0.00000 -0.00000 2.10890 A52 2.09869 -0.00000 0.00000 -0.00000 -0.00000 2.09869 A53 2.07545 -0.00000 0.00000 0.00000 0.00000 2.07545 A54 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A55 2.09912 0.00000 0.00000 0.00000 0.00000 2.09912 A56 2.09362 -0.00000 0.00000 -0.00000 -0.00000 2.09362 A57 2.09414 0.00000 0.00000 0.00000 0.00000 2.09414 A58 2.09555 0.00000 0.00000 -0.00000 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0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.241829D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979010 6.698543 2 9 0 -1.994852 10.816555 2.790161 3 9 0 2.389860 9.347521 -0.042764 4 8 0 1.083862 8.428603 4.478996 5 7 0 1.111216 11.213435 5.091374 6 7 0 2.123746 10.940269 5.942231 7 7 0 2.684200 12.647518 4.567206 8 7 0 -0.489079 7.380159 6.492149 9 7 0 3.766015 4.200577 11.973166 10 6 0 3.039601 11.825023 5.587920 11 6 0 1.462956 12.228920 4.281331 12 6 0 -0.109882 10.438918 5.113596 13 6 0 -0.053385 9.196317 4.181822 14 6 0 -1.352371 8.343988 4.379152 15 6 0 -1.368973 7.118750 3.455541 16 6 0 -1.474969 7.895316 5.809768 17 6 0 -2.183589 7.277627 8.053904 18 6 0 -0.863878 7.030630 7.772013 19 6 0 2.981155 4.682665 11.262832 20 6 0 0.123824 6.434239 8.682000 21 6 0 -0.110423 6.363710 10.063710 22 6 0 0.820137 5.787993 10.913046 23 6 0 2.016448 5.274524 10.390344 24 6 0 2.266065 5.346399 9.012741 25 6 0 1.325714 5.921519 8.172205 26 6 0 0.070947 9.646302 2.730035 27 6 0 1.187497 9.285902 1.973627 28 6 0 1.301718 9.710973 0.658689 29 6 0 0.337332 10.494437 0.043747 30 6 0 -0.781224 10.861125 0.785601 31 6 0 -0.893294 10.436209 2.099750 32 1 0 3.996167 11.881747 6.090242 33 1 0 0.807123 12.628791 3.520627 34 1 0 0.900370 7.982357 5.329518 35 1 0 -2.211013 8.978545 4.143416 36 1 0 -2.733785 7.069904 8.960447 37 1 0 -1.020510 6.777288 10.485576 38 1 0 0.631016 5.740882 11.980037 39 1 0 3.191119 4.949398 8.608502 40 1 0 1.514289 5.970375 7.105658 41 1 0 1.960589 8.673587 2.420558 42 1 0 0.460214 10.807778 -0.986851 43 1 0 -1.568146 11.472150 0.357355 44 1 0 -0.941390 11.088177 4.835034 45 1 0 -0.252759 10.114973 6.145855 46 1 0 -0.488798 6.497078 3.635188 47 1 0 -2.263931 6.518196 3.637240 48 1 0 -1.370861 7.426652 2.407117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926371 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446422 3.885968 5.610342 2.851498 0.000000 6 N 5.936392 5.187842 6.199018 3.087213 1.350480 7 N 7.632552 5.329526 5.677010 4.513104 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383734 9 N 9.349359 12.699856 13.144102 9.012921 10.177780 10 C 7.217040 5.847237 6.185853 4.073118 2.083091 11 C 6.596606 4.021790 5.278201 3.824289 1.345771 12 C 4.088684 3.015638 5.833344 2.422624 1.446184 13 C 4.036794 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715612 3.808966 5.597713 2.963035 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267828 17 C 1.714705 6.345599 9.526643 4.978047 5.926458 18 C 2.543279 6.358552 8.776419 4.073326 5.346277 19 C 8.189045 11.583238 12.244469 7.978234 9.177937 20 C 3.982949 7.642463 9.473312 4.750201 6.058733 21 C 4.699424 8.734038 10.830298 6.072820 7.052401 22 C 6.073968 9.959512 11.626007 6.959841 7.963166 23 C 6.764814 10.225821 11.206181 6.764760 8.010568 24 C 6.297194 9.316572 9.900832 5.608247 7.150728 25 C 4.981851 7.997121 8.964129 4.470320 6.127145 26 C 5.267683 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666271 28 C 7.595265 4.078340 1.344689 4.035675 4.684269 29 C 7.843590 3.617407 2.352822 4.949385 5.156975 30 C 6.931104 2.343744 3.610120 4.799674 4.716474 31 C 5.610745 1.354533 4.068748 3.687877 3.684013 32 H 8.004072 6.922245 6.827612 4.796023 3.125272 33 H 6.778771 3.415969 5.096032 4.317016 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246695 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256435 10.606465 6.041846 6.850008 37 H 4.423625 8.745538 11.361455 6.575274 7.302128 38 H 6.770361 10.821805 12.674743 7.980886 8.810965 39 H 7.122468 9.755558 9.738065 5.796398 7.478927 40 H 4.926278 7.377198 7.954350 3.623191 5.631118 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126432 43 H 7.373268 2.555470 4.509985 5.769250 5.445810 44 H 4.151664 2.316261 6.157923 3.361807 2.072339 45 H 3.496622 3.845489 6.772845 2.721915 2.044254 46 H 4.208795 4.651897 5.471657 2.629841 5.188887 47 H 3.463763 4.389286 6.573073 3.945368 5.962499 48 H 4.611298 3.468073 4.882078 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450130 6.443616 0.000000 9 N 9.191990 11.285805 7.632634 0.000000 10 C 1.321785 1.358185 5.746828 9.971520 0.000000 11 C 2.203600 1.322266 5.675265 11.354413 2.087132 12 C 2.434560 3.603242 3.376419 10.049536 3.473545 13 C 3.298532 4.421955 2.970837 10.012506 4.295785 14 C 4.611647 5.903359 2.477700 10.051606 5.733075 15 C 5.743407 6.944875 3.172307 10.365026 6.792022 16 C 4.715935 6.436309 1.304995 8.894183 5.989420 17 C 6.035499 8.042895 2.306719 7.760582 7.351299 18 C 5.249693 7.376251 1.378657 6.862565 6.556952 19 C 8.258423 10.409538 6.486787 1.163181 9.122572 20 C 5.640065 7.879841 2.462896 5.393198 6.865540 21 C 6.551565 8.803847 3.732639 4.832384 7.731836 22 C 7.276974 9.528773 4.877845 3.510262 8.350373 23 C 7.204019 9.418911 5.089920 2.592233 8.186523 24 C 6.382763 8.558269 4.252103 3.510965 7.368875 25 C 5.549549 7.751166 2.871183 4.833634 6.668381 26 C 4.025735 4.383103 4.427475 11.346582 4.661249 27 C 4.400376 4.501915 5.182645 11.510868 4.789628 28 C 5.486594 5.080458 6.532144 12.823986 5.637975 29 C 6.179171 5.532199 7.208577 13.916881 6.309562 30 C 5.919117 5.431473 6.690827 13.791370 6.212091 31 C 4.911341 4.876135 5.366191 12.572852 5.437260 32 H 2.101011 2.151116 6.367359 9.677920 1.081925 33 H 3.232455 2.149209 6.169134 12.297774 3.147015 34 H 3.259035 5.052415 1.909168 8.164058 4.405583 35 H 5.086672 6.132216 3.322114 10.948005 6.144752 36 H 6.905430 8.931121 3.350740 7.717313 8.204699 37 H 6.918001 9.122039 4.073491 5.635884 8.121032 38 H 8.106601 10.337662 5.835987 3.492965 9.147525 39 H 6.643706 8.709196 4.891973 3.494596 7.511398 40 H 5.140511 7.238555 2.525345 5.647574 6.237549 41 H 4.191259 4.574258 4.924600 10.701388 4.596520 42 H 7.127206 6.259258 8.281617 14.917958 7.135519 43 H 6.715937 6.098097 7.452817 14.705649 6.979589 44 H 3.262334 3.955778 4.086566 10.979601 4.118018 45 H 2.523956 4.187081 2.766763 9.224326 3.751693 46 H 5.647104 6.983158 2.990328 9.638425 6.682048 47 H 6.642246 7.932051 3.470388 10.546055 7.752098 48 H 6.087267 6.954636 4.179376 11.327151 6.993951 11 12 13 14 15 11 C 0.000000 12 C 2.524002 0.000000 13 C 3.392030 1.554173 0.000000 14 C 4.798784 2.543997 1.566132 0.000000 15 C 5.900473 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969517 2.522640 1.504326 2.481265 17 C 7.214214 4.789513 4.817900 3.915590 4.672663 18 C 6.679912 4.387723 4.270430 3.670836 4.346816 19 C 10.391931 8.972294 8.928729 8.920189 9.263472 20 C 7.398478 5.368945 5.283188 4.933638 5.478400 21 C 8.385232 6.411782 6.528670 6.146392 6.769189 22 C 9.267060 7.491973 7.595334 7.344704 7.885271 23 C 9.273080 7.683509 7.629575 7.543539 7.934339 24 C 8.390489 6.839752 6.598447 6.599148 6.872932 25 C 7.412222 5.641181 5.343162 5.237150 5.562519 26 C 3.318753 2.518393 1.525001 2.538000 2.998040 27 C 3.750030 3.587763 2.534549 3.622800 3.664445 28 C 4.414701 4.729557 3.809677 4.770187 4.655598 29 C 4.715144 5.089838 4.354474 5.125941 5.093828 30 C 4.373481 4.400057 3.851707 4.424454 4.634587 31 C 3.677638 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220390 6.637049 7.642808 33 H 1.081057 2.859019 3.599934 4.874424 5.924540 34 H 4.410044 2.664943 1.923682 2.471601 3.067168 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131556 5.747468 5.877196 4.951753 5.671780 37 H 8.624415 6.564674 6.820876 6.312930 7.046943 38 H 10.102318 8.352753 8.556903 8.275471 8.863718 39 H 8.643055 7.296972 6.939642 7.074881 7.214813 40 H 6.866501 5.155009 4.627432 4.613633 4.791170 41 H 4.043576 3.828276 2.726058 3.862698 3.817682 42 H 5.547871 6.138120 5.438361 6.176546 6.057202 43 H 5.015762 5.080938 4.701113 5.099687 5.347010 44 H 2.718227 1.091119 2.189606 2.811994 4.224000 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089405 4.226981 2.788241 2.170327 1.092454 47 H 6.849592 4.710798 3.515027 2.171380 1.092991 48 H 5.882599 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229690 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161828 3.764070 2.486884 3.718497 1.402609 26 C 3.865302 6.247970 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551005 10.521233 7.366522 28 C 6.127007 8.529814 7.904013 11.855473 8.746309 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875334 8.224130 7.968028 12.731898 9.097777 31 C 4.534172 6.862467 6.616147 11.492463 7.770219 32 H 6.775221 7.952564 7.069775 8.922596 7.168514 33 H 5.731831 7.624297 7.225367 11.305267 8.091918 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829048 2.741555 2.729861 4.583109 2.163347 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187384 5.883511 4.634031 2.675948 3.408586 40 H 3.784230 4.035143 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270167 9.754734 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786902 8.671807 13.628011 9.876387 44 H 3.380706 5.140475 5.009545 9.886027 6.131310 45 H 2.556096 3.926740 3.539919 8.133365 4.485716 46 H 2.767021 4.796522 4.187922 8.574009 5.084247 47 H 2.690502 4.482199 4.395348 9.435558 5.581938 48 H 3.436352 5.706919 5.403330 10.241738 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036858 9.077968 9.032040 7.923389 6.713096 27 C 8.699037 9.606432 9.360526 8.138312 7.054116 28 C 10.082298 10.989701 10.719050 9.474685 8.415073 29 C 10.847260 11.854341 11.709782 10.519751 9.378716 30 C 10.332474 11.439675 11.458105 10.362625 9.132405 31 C 8.979020 10.110191 10.190365 9.147522 7.885502 32 H 7.943630 8.395263 8.128073 7.365122 6.854941 33 H 9.105222 10.071968 10.136110 9.237156 8.178851 34 H 5.104341 5.999789 5.847218 4.730701 3.536784 35 H 6.804390 8.074366 8.403291 7.546326 6.171303 36 H 2.932222 4.252800 5.275671 5.288828 4.291811 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248782 9.041551 8.664540 7.390560 6.407682 42 H 11.924356 12.920346 12.746738 11.536013 10.416954 43 H 11.065010 12.224408 12.325614 11.275713 10.012782 44 H 7.095784 8.254524 8.567896 7.791599 6.555214 45 H 5.426032 6.526866 6.826049 6.107603 4.917594 46 H 6.441029 7.428549 7.307738 6.150725 4.920188 47 H 6.779453 7.936122 8.091526 7.126709 5.814421 48 H 7.832111 8.935128 8.935179 7.822336 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629881 5.619035 6.440037 7.202208 7.211404 33 H 3.172102 3.703079 4.116913 4.106685 3.623238 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033281 9.220301 37 H 8.340919 9.144491 10.515082 11.166590 10.527321 38 H 10.056267 10.630385 12.016005 12.851364 12.390589 39 H 8.145720 8.175655 9.457376 10.594649 10.579499 40 H 5.894213 6.118599 7.456585 8.468941 8.314562 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936606 4.994405 4.058954 45 H 3.462985 4.491011 5.717395 6.142306 5.437677 46 H 3.324188 3.653531 4.732294 5.436894 5.220207 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926551 4.232583 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474599 0.000000 33 H 3.117326 4.163051 0.000000 34 H 4.435089 5.036656 4.986995 0.000000 35 H 2.835091 7.123749 4.777165 3.475619 0.000000 36 H 7.860572 8.756949 8.545811 5.217595 5.207686 37 H 9.150189 8.398899 9.278515 5.632664 6.818051 38 H 11.044894 9.150090 10.910358 7.023259 8.942718 39 H 9.442001 7.419380 9.515408 5.019772 8.084185 40 H 7.127359 6.491156 7.595198 2.753115 5.630438 41 H 3.369629 5.282277 4.264302 3.172367 4.523660 42 H 3.390745 7.983834 4.873786 6.933488 6.066398 43 H 2.136478 7.999709 4.121409 6.557029 4.578821 44 H 2.812321 5.156042 2.675528 3.644545 2.557504 45 H 4.109068 4.601951 3.786086 2.558156 3.022580 46 H 4.247109 7.425420 6.268208 2.646998 3.063004 47 H 4.426437 8.600798 6.839908 3.875613 2.512435 48 H 3.062676 7.887856 5.748545 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312348 0.000000 38 H 4.712335 2.456641 0.000000 39 H 6.302769 4.960081 4.306718 0.000000 40 H 4.763963 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804966 10.087228 7.326284 5.427403 42 H 11.096038 12.249652 13.922743 11.569324 9.486846 43 H 9.734047 11.176873 13.144218 11.544623 9.236370 44 H 6.031438 7.107648 9.061849 8.306702 6.113755 45 H 4.832170 5.528360 7.345162 6.678929 4.606667 46 H 5.807451 6.876704 8.453539 6.377379 4.041527 47 H 5.372307 6.965123 8.864942 7.545340 5.158002 48 H 6.703056 8.112084 9.924219 8.087374 5.702729 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994786 4.537605 0.000000 45 H 4.566656 7.201652 6.089245 1.771889 0.000000 46 H 3.494570 6.391087 6.054793 4.766829 4.410026 47 H 4.896182 6.870495 5.981924 4.905971 4.824393 48 H 3.557189 5.128730 4.539438 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845330200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.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= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1330. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2795 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3492. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2818 2697. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000647 0.000000210 2 9 0.000000374 0.000001027 0.000000658 3 9 -0.000000335 0.000000408 -0.000000083 4 8 -0.000000135 -0.000000079 0.000000094 5 7 0.000000703 -0.000000071 0.000000534 6 7 0.000000583 -0.000000540 0.000000068 7 7 0.000001049 -0.000000367 0.000000510 8 7 -0.000000177 0.000000050 -0.000000080 9 7 -0.000000378 -0.000002021 -0.000001050 10 6 0.000000866 -0.000000705 0.000000358 11 6 0.000000766 -0.000000266 0.000000379 12 6 0.000000425 0.000000236 0.000000418 13 6 -0.000000010 0.000000237 0.000000114 14 6 -0.000000132 0.000000669 0.000000135 15 6 -0.000000582 0.000000778 -0.000000108 16 6 -0.000000151 0.000000454 0.000000099 17 6 -0.000000049 0.000000164 0.000000116 18 6 -0.000000127 -0.000000084 -0.000000219 19 6 -0.000000571 -0.000001556 -0.000001105 20 6 -0.000000204 -0.000000508 -0.000000365 21 6 -0.000000050 -0.000000710 -0.000000225 22 6 -0.000000075 -0.000001098 -0.000000516 23 6 -0.000000247 -0.000001307 -0.000000744 24 6 -0.000000404 -0.000001126 -0.000000593 25 6 -0.000000356 -0.000000710 -0.000000547 26 6 -0.000000048 0.000000562 0.000000144 27 6 -0.000000201 0.000000401 0.000000060 28 6 -0.000000179 0.000000570 0.000000108 29 6 -0.000000072 0.000000921 0.000000313 30 6 0.000000080 0.000001099 0.000000541 31 6 0.000000166 0.000000848 0.000000515 32 1 0.000000931 -0.000001030 0.000000214 33 1 0.000000856 0.000000219 0.000000640 34 1 -0.000000161 -0.000000055 -0.000000239 35 1 -0.000000001 0.000000867 0.000000338 36 1 -0.000000043 0.000000189 0.000000070 37 1 0.000000060 -0.000000536 -0.000000158 38 1 -0.000000047 -0.000001201 -0.000000539 39 1 -0.000000606 -0.000001242 -0.000000916 40 1 -0.000000468 -0.000000577 -0.000000556 41 1 -0.000000293 0.000000121 -0.000000165 42 1 -0.000000089 0.000001085 0.000000358 43 1 0.000000226 0.000001367 0.000000690 44 1 0.000000595 0.000000431 0.000000583 45 1 0.000000475 -0.000000001 0.000000288 46 1 -0.000000710 0.000000518 -0.000000262 47 1 -0.000000694 0.000000981 -0.000000076 48 1 -0.000000598 0.000000940 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000586 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 0.000000044 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= -5.46D-12 DEPred=-1.24D-11 R= 4.39D-01 Trust test= 4.39D-01 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-3.35376943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726748D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.233223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979012 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347511 -0.042773 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940274 5.942254 7 7 0 2.684229 12.647492 4.567207 8 7 0 -0.489078 7.380168 6.492153 9 7 0 3.766020 4.200581 11.973165 10 6 0 3.039604 11.825013 5.587944 11 6 0 1.462987 12.228898 4.281317 12 6 0 -0.109882 10.438927 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118755 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277626 8.053904 18 6 0 -0.863877 7.030633 7.772015 19 6 0 2.981159 4.682669 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363678 10.063707 22 6 0 0.820124 5.787961 10.913042 23 6 0 2.016451 5.274527 10.390344 24 6 0 2.266083 5.346436 9.012746 25 6 0 1.325731 5.921555 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187490 9.285899 1.973621 28 6 0 1.301708 9.710966 0.658682 29 6 0 0.337322 10.494430 0.043740 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436209 2.099747 32 1 0 3.996161 11.881739 6.090282 33 1 0 0.807172 12.628760 3.520593 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020537 6.777228 10.485571 38 1 0 0.630990 5.740824 11.980029 39 1 0 3.191150 4.949461 8.608509 40 1 0 1.514319 5.970436 7.105667 41 1 0 1.960583 8.673584 2.420552 42 1 0 0.460201 10.807768 -0.986858 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941384 11.088191 4.835021 45 1 0 -0.252768 10.114985 6.145849 46 1 0 -0.488805 6.497082 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370870 7.426655 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446425 3.885975 5.610349 2.851490 0.000000 6 N 5.936381 5.187849 6.199053 3.087219 1.350480 7 N 7.632557 5.329544 5.677010 4.513084 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144105 9.012922 10.177774 10 C 7.217033 5.847251 6.185885 4.073113 2.083091 11 C 6.596618 4.021805 5.278183 3.824265 1.345771 12 C 4.088692 3.015635 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808964 5.597710 2.963038 5.059023 16 C 1.737351 4.233431 7.162257 2.933081 4.267824 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978235 9.177932 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734051 10.830310 6.072831 7.052423 22 C 6.073968 9.959523 11.626018 6.959851 7.963184 23 C 6.764815 10.225824 11.206183 6.764761 8.010564 24 C 6.297196 9.316566 9.900825 5.608238 7.150700 25 C 4.981853 7.997113 8.964121 4.470308 6.127116 26 C 5.267684 2.375001 3.626988 2.359588 3.018943 27 C 6.424918 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035677 4.684277 29 C 7.843590 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687877 3.684021 32 H 8.004060 6.922259 6.827658 4.796023 3.125272 33 H 6.778793 3.415985 5.095982 4.316984 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361475 6.575294 7.302170 38 H 6.770360 10.821822 12.674760 7.980901 8.810996 39 H 7.122470 9.755544 9.738049 5.796380 7.478882 40 H 4.926281 7.377180 7.954330 3.623163 5.631064 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151682 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389285 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191977 11.285778 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971494 0.000000 11 C 2.203600 1.322266 5.675256 11.354398 2.087132 12 C 2.434560 3.603242 3.376423 10.049544 3.473545 13 C 3.298539 4.421950 2.970838 10.012510 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944870 3.172309 10.365027 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989410 17 C 6.035487 8.042896 2.306719 7.760583 7.351289 18 C 5.249680 7.376243 1.378657 6.862566 6.556936 19 C 8.258410 10.409513 6.486788 1.163181 9.122546 20 C 5.640051 7.879827 2.462897 5.393198 6.865521 21 C 6.551574 8.803862 3.732643 4.832384 7.731843 22 C 7.276982 9.528781 4.877848 3.510261 8.350375 23 C 7.204006 9.418889 5.089921 2.592233 8.186499 24 C 6.382727 8.558217 4.252101 3.510965 7.368824 25 C 5.549510 7.751116 2.871180 4.833634 6.668329 26 C 4.025754 4.383106 4.427476 11.346585 4.661265 27 C 4.400405 4.501913 5.182645 11.510871 4.789651 28 C 5.486625 5.080464 6.532144 12.823989 5.638004 29 C 6.179200 5.532214 7.208577 13.916884 6.309593 30 C 5.919139 5.431492 6.690828 13.791373 6.212118 31 C 4.911358 4.876149 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367339 9.677885 1.081925 33 H 3.232455 2.149209 6.169129 12.297762 3.147015 34 H 3.259032 5.052394 1.909166 8.164061 4.405571 35 H 5.086670 6.132220 3.322114 10.948007 6.144753 36 H 6.905418 8.931124 3.350740 7.717315 8.204688 37 H 6.918030 9.122080 4.073497 5.635882 8.121062 38 H 8.106621 10.337688 5.835991 3.492965 9.147543 39 H 6.643653 8.709120 4.891970 3.494597 7.511324 40 H 5.140449 7.238477 2.525339 5.647573 6.237472 41 H 4.191288 4.574247 4.924601 10.701391 4.596538 42 H 7.127237 6.259275 8.281617 14.917961 7.135554 43 H 6.715957 6.098121 7.452817 14.705652 6.979616 44 H 3.262330 3.955783 4.086576 10.979613 4.118018 45 H 2.523949 4.187081 2.766766 9.224339 3.751688 46 H 5.647111 6.983147 2.990330 9.638427 6.682048 47 H 6.642247 7.932047 3.470389 10.546055 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454137 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391918 8.972302 8.928732 8.920191 9.263473 20 C 7.398474 5.368955 5.283192 4.933639 5.478399 21 C 8.385255 6.411810 6.528684 6.146396 6.769185 22 C 9.267077 7.491998 7.595347 7.344708 7.885268 23 C 9.273069 7.683518 7.629579 7.543540 7.934340 24 C 8.390451 6.839743 6.598440 6.599147 6.872937 25 C 7.412184 5.641169 5.343153 5.237148 5.562524 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750013 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410023 2.664942 1.923682 2.471600 3.067170 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624464 6.564717 6.820900 6.312939 7.046937 38 H 10.102351 8.352787 8.556922 8.275477 8.863712 39 H 8.642993 7.296951 6.939627 7.074877 7.214821 40 H 6.866435 5.154979 4.627410 4.613628 4.791182 41 H 4.043551 3.828279 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099686 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732535 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327735 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366525 28 C 6.127007 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616149 11.492465 7.770222 32 H 6.775208 7.952545 7.069754 8.922561 7.168487 33 H 5.731834 7.624316 7.225373 11.305257 8.091919 34 H 2.424962 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675948 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380717 5.140495 5.009562 9.886040 6.131326 45 H 2.556095 3.926749 3.539929 8.133379 4.485729 46 H 2.767021 4.796517 4.187920 8.574010 5.084246 47 H 2.690501 4.482191 4.395345 9.435558 5.581935 48 H 3.436352 5.706916 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713088 27 C 8.699050 9.606444 9.360529 8.138305 7.054107 28 C 10.082310 10.989712 10.719052 9.474677 8.415065 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439687 11.458108 10.362619 9.132397 31 C 8.979033 10.110203 10.190368 9.147515 7.885493 32 H 7.943629 8.395257 8.128039 7.365062 6.854882 33 H 9.105251 10.071991 10.136103 9.237121 8.178817 34 H 5.104352 5.999798 5.847220 4.730694 3.536774 35 H 6.804395 8.074370 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041563 8.664542 7.390552 6.407673 42 H 11.924368 12.920358 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325617 11.275707 10.012775 44 H 7.095819 8.254555 8.567910 7.791596 6.555209 45 H 5.426064 6.526896 6.826062 6.107599 4.917587 46 H 6.441024 7.428545 7.307739 6.150732 4.920195 47 H 6.779442 7.936113 8.091525 7.126718 5.814431 48 H 7.832108 8.935126 8.935181 7.822341 6.540125 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619067 6.440078 7.202249 7.211437 33 H 3.172077 3.703036 4.116870 4.106656 3.623226 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340942 9.144512 10.515103 11.166611 10.527343 38 H 10.056285 10.630402 12.016022 12.851381 12.390607 39 H 8.145705 8.175639 9.457360 10.594634 10.579485 40 H 5.894193 6.118578 7.456566 8.468922 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653529 4.732292 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402895 48 H 2.666445 3.192164 3.926549 4.232580 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474623 0.000000 33 H 3.117319 4.163052 0.000000 34 H 4.435089 5.036646 4.986970 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860574 8.756930 8.545836 5.217595 5.207685 37 H 9.150212 8.398920 9.278571 5.632682 6.818060 38 H 11.044912 9.150100 10.910397 7.023272 8.942725 39 H 9.441986 7.419298 9.515349 5.019758 8.084180 40 H 7.127341 6.491074 7.595136 2.753089 5.630433 41 H 3.369629 5.282306 4.264254 3.172370 4.523660 42 H 3.390745 7.983880 4.873757 6.933489 6.066398 43 H 2.136478 7.999742 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022571 46 H 4.247107 7.425424 6.268186 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875614 2.512435 48 H 3.062673 7.887868 5.748528 3.742693 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087245 7.326268 5.427381 42 H 11.096039 12.249673 13.922761 11.569309 9.486828 43 H 9.734049 11.176895 13.144236 11.544609 9.236353 44 H 6.031459 7.107699 9.061889 8.306687 6.113732 45 H 4.832179 5.528407 7.345201 6.678914 4.606640 46 H 5.807445 6.876695 8.453532 6.377390 4.041543 47 H 5.372298 6.965105 8.864928 7.545355 5.158023 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994778 4.537598 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054791 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845133079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000024 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2797 368. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000019 0.000000598 0.000000308 2 9 0.000000221 0.000001085 0.000000629 3 9 -0.000000409 0.000000435 -0.000000041 4 8 -0.000000090 0.000000030 -0.000000302 5 7 0.000000500 -0.000000154 0.000000137 6 7 0.000000866 -0.000000621 0.000000533 7 7 0.000000742 -0.000000631 0.000000449 8 7 -0.000000106 -0.000000015 -0.000000128 9 7 -0.000000422 -0.000001999 -0.000001095 10 6 0.000000859 -0.000000617 0.000000118 11 6 0.000001054 0.000000225 0.000000625 12 6 0.000000423 0.000000050 0.000000318 13 6 0.000000091 0.000000370 0.000000226 14 6 -0.000000165 0.000000560 0.000000144 15 6 -0.000000554 0.000000780 -0.000000015 16 6 -0.000000210 0.000000396 0.000000009 17 6 -0.000000044 0.000000239 -0.000000047 18 6 -0.000000227 -0.000000102 0.000000042 19 6 -0.000000421 -0.000001640 -0.000000976 20 6 -0.000000188 -0.000000485 -0.000000318 21 6 -0.000000076 -0.000000654 -0.000000390 22 6 -0.000000068 -0.000001072 -0.000000563 23 6 -0.000000319 -0.000001285 -0.000000659 24 6 -0.000000486 -0.000001100 -0.000000750 25 6 -0.000000380 -0.000000745 -0.000000530 26 6 0.000000043 0.000000511 0.000000331 27 6 -0.000000073 0.000000343 -0.000000026 28 6 -0.000000228 0.000000606 0.000000060 29 6 -0.000000042 0.000000921 0.000000396 30 6 0.000000180 0.000001065 0.000000461 31 6 0.000000077 0.000000971 0.000000345 32 1 0.000000892 -0.000001072 0.000000178 33 1 0.000000840 0.000000181 0.000000697 34 1 -0.000000155 -0.000000191 -0.000000049 35 1 -0.000000045 0.000000894 0.000000347 36 1 0.000000039 0.000000183 0.000000050 37 1 0.000000085 -0.000000488 -0.000000161 38 1 -0.000000027 -0.000001174 -0.000000507 39 1 -0.000000594 -0.000001286 -0.000000909 40 1 -0.000000496 -0.000000590 -0.000000586 41 1 -0.000000259 0.000000085 -0.000000110 42 1 -0.000000086 0.000001058 0.000000415 43 1 0.000000225 0.000001349 0.000000724 44 1 0.000000575 0.000000451 0.000000552 45 1 0.000000479 0.000000055 0.000000413 46 1 -0.000000696 0.000000526 -0.000000260 47 1 -0.000000708 0.000000975 -0.000000070 48 1 -0.000000595 0.000000984 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001999 RMS 0.000000589 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 0.000000054 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= 9.09D-12 DEPred=-1.23D-11 R=-7.37D-01 Trust test=-7.37D-01 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-4.42075460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 -0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 -0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 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D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000027 0.000004 NO Predicted change in Energy=-1.650206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979012 6.698544 2 9 0 -1.994851 10.816554 2.790161 3 9 0 2.389863 9.347523 -0.042763 4 8 0 1.083863 8.428603 4.478996 5 7 0 1.111214 11.213436 5.091373 6 7 0 2.123748 10.940271 5.942227 7 7 0 2.684194 12.647525 4.567204 8 7 0 -0.489079 7.380157 6.492149 9 7 0 3.766013 4.200572 11.973165 10 6 0 3.039600 11.825028 5.587915 11 6 0 1.462950 12.228924 4.281332 12 6 0 -0.109882 10.438917 5.113597 13 6 0 -0.053384 9.196317 4.181822 14 6 0 -1.352370 8.343987 4.379152 15 6 0 -1.368971 7.118749 3.455542 16 6 0 -1.474969 7.895316 5.809768 17 6 0 -2.183588 7.277628 8.053904 18 6 0 -0.863878 7.030630 7.772013 19 6 0 2.981153 4.682662 11.262832 20 6 0 0.123823 6.434239 8.682000 21 6 0 -0.110421 6.363714 10.063711 22 6 0 0.820139 5.787996 10.913047 23 6 0 2.016446 5.274521 10.390344 24 6 0 2.266061 5.346391 9.012741 25 6 0 1.325710 5.921512 8.172205 26 6 0 0.070948 9.646302 2.730036 27 6 0 1.187498 9.285903 1.973628 28 6 0 1.301720 9.710974 0.658690 29 6 0 0.337334 10.494438 0.043748 30 6 0 -0.781223 10.861125 0.785602 31 6 0 -0.893293 10.436209 2.099750 32 1 0 3.996167 11.881753 6.090234 33 1 0 0.807114 12.628795 3.520631 34 1 0 0.900371 7.982356 5.329518 35 1 0 -2.211012 8.978543 4.143415 36 1 0 -2.733784 7.069906 8.960448 37 1 0 -1.020505 6.777297 10.485578 38 1 0 0.631020 5.740890 11.980038 39 1 0 3.191112 4.949385 8.608501 40 1 0 1.514284 5.970364 7.105657 41 1 0 1.960591 8.673588 2.420559 42 1 0 0.460216 10.807779 -0.986850 43 1 0 -1.568145 11.472149 0.357356 44 1 0 -0.941391 11.088175 4.835035 45 1 0 -0.252757 10.114972 6.145856 46 1 0 -0.488796 6.497077 3.635188 47 1 0 -2.263929 6.518195 3.637239 48 1 0 -1.370859 7.426651 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926370 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446420 3.885966 5.610341 2.851500 0.000000 6 N 5.936393 5.187840 6.199013 3.087213 1.350480 7 N 7.632551 5.329522 5.677010 4.513108 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383736 9 N 9.349359 12.699856 13.144102 9.012921 10.177784 10 C 7.217040 5.847234 6.185848 4.073120 2.083091 11 C 6.596604 4.021787 5.278204 3.824293 1.345771 12 C 4.088682 3.015638 5.833344 2.422625 1.446184 13 C 4.036794 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715613 3.808966 5.597713 2.963034 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267828 17 C 1.714705 6.345598 9.526643 4.978047 5.926458 18 C 2.543279 6.358551 8.776420 4.073326 5.346278 19 C 8.189045 11.583238 12.244469 7.978233 9.177941 20 C 3.982949 7.642463 9.473312 4.750201 6.058736 21 C 4.699425 8.734037 10.830297 6.072818 7.052400 22 C 6.073969 9.959510 11.626006 6.959839 7.963166 23 C 6.764814 10.225821 11.206181 6.764760 8.010572 24 C 6.297194 9.316574 9.900834 5.608249 7.150735 25 C 4.981850 7.997122 8.964132 4.470323 6.127153 26 C 5.267682 2.375002 3.626988 2.359587 3.018936 27 C 6.424918 3.624496 2.348469 2.650014 3.666270 28 C 7.595265 4.078340 1.344689 4.035675 4.684267 29 C 7.843590 3.617407 2.352822 4.949385 5.156973 30 C 6.931104 2.343744 3.610120 4.799674 4.716472 31 C 5.610744 1.354533 4.068748 3.687877 3.684011 32 H 8.004074 6.922242 6.827605 4.796024 3.125272 33 H 6.778766 3.415964 5.096039 4.317021 2.136106 34 H 4.101051 4.781561 5.739657 0.977851 3.246698 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256434 10.606465 6.041846 6.850007 37 H 4.423625 8.745535 11.361453 6.575272 7.302123 38 H 6.770362 10.821803 12.674741 7.980883 8.810963 39 H 7.122467 9.755561 9.738068 5.796401 7.478937 40 H 4.926277 7.377201 7.954354 3.623196 5.631129 41 H 6.561191 4.513805 2.589675 2.250740 3.782264 42 H 8.877061 4.504802 2.597534 5.993737 6.126430 43 H 7.373267 2.555470 4.509984 5.769250 5.445807 44 H 4.151659 2.316262 6.157925 3.361807 2.072339 45 H 3.496621 3.845491 6.772844 2.721914 2.044255 46 H 4.208796 4.651898 5.471658 2.629841 5.188887 47 H 3.463765 4.389287 6.573073 3.945368 5.962499 48 H 4.611300 3.468074 4.882078 3.364855 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450134 6.443620 0.000000 9 N 9.191996 11.285814 7.632634 0.000000 10 C 1.321785 1.358185 5.746833 9.971531 0.000000 11 C 2.203600 1.322266 5.675268 11.354419 2.087131 12 C 2.434561 3.603242 3.376420 10.049536 3.473545 13 C 3.298531 4.421956 2.970837 10.012506 4.295785 14 C 4.611647 5.903359 2.477700 10.051605 5.733075 15 C 5.743407 6.944876 3.172307 10.365024 6.792023 16 C 4.715937 6.436310 1.304995 8.894182 5.989423 17 C 6.035502 8.042896 2.306719 7.760582 7.351302 18 C 5.249698 7.376254 1.378657 6.862565 6.556956 19 C 8.258430 10.409547 6.486787 1.163181 9.122582 20 C 5.640070 7.879846 2.462896 5.393197 6.865546 21 C 6.551566 8.803848 3.732639 4.832384 7.731839 22 C 7.276977 9.528775 4.877844 3.510261 8.350377 23 C 7.204026 9.418919 5.089920 2.592233 8.186532 24 C 6.382774 8.558282 4.252103 3.510965 7.368889 25 C 5.549560 7.751178 2.871183 4.833633 6.668394 26 C 4.025732 4.383102 4.427475 11.346582 4.661246 27 C 4.400372 4.501915 5.182645 11.510868 4.789625 28 C 5.486589 5.080457 6.532144 12.823985 5.637970 29 C 6.179166 5.532196 7.208577 13.916881 6.309556 30 C 5.919113 5.431469 6.690827 13.791370 6.212085 31 C 4.911338 4.876131 5.366191 12.572852 5.437256 32 H 2.101011 2.151116 6.367364 9.677933 1.081925 33 H 3.232455 2.149208 6.169136 12.297779 3.147015 34 H 3.259037 5.052420 1.909168 8.164058 4.405587 35 H 5.086673 6.132215 3.322114 10.948005 6.144752 36 H 6.905433 8.931121 3.350740 7.717312 8.204702 37 H 6.918000 9.122035 4.073490 5.635883 8.121030 38 H 8.106601 10.337662 5.835987 3.492965 9.147526 39 H 6.643719 8.709214 4.891973 3.494596 7.511415 40 H 5.140525 7.238571 2.525345 5.647573 6.237565 41 H 4.191255 4.574261 4.924601 10.701388 4.596518 42 H 7.127201 6.259253 8.281617 14.917958 7.135513 43 H 6.715933 6.098091 7.452817 14.705649 6.979584 44 H 3.262335 3.955777 4.086564 10.979600 4.118018 45 H 2.523958 4.187081 2.766763 9.224325 3.751694 46 H 5.647104 6.983160 2.990327 9.638423 6.682049 47 H 6.642247 7.932052 3.470387 10.546053 7.752099 48 H 6.087266 6.954636 4.179376 11.327149 6.993950 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392032 1.554173 0.000000 14 C 4.798784 2.543996 1.566132 0.000000 15 C 5.900474 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969516 2.522640 1.504326 2.481265 17 C 7.214213 4.789511 4.817899 3.915590 4.672664 18 C 6.679914 4.387723 4.270430 3.670836 4.346816 19 C 10.391937 8.972294 8.928728 8.920189 9.263470 20 C 7.398481 5.368945 5.283188 4.933638 5.478399 21 C 8.385231 6.411779 6.528668 6.146391 6.769190 22 C 9.267060 7.491971 7.595333 7.344703 7.885271 23 C 9.273085 7.683510 7.629575 7.543538 7.934337 24 C 8.390499 6.839755 6.598448 6.599148 6.872930 25 C 7.412232 5.641184 5.343164 5.237151 5.562517 26 C 3.318754 2.518393 1.525001 2.538000 2.998041 27 C 3.750033 3.587763 2.534549 3.622801 3.664445 28 C 4.414703 4.729557 3.809677 4.770187 4.655598 29 C 4.715143 5.089838 4.354474 5.125941 5.093828 30 C 4.373478 4.400057 3.851707 4.424455 4.634588 31 C 3.677636 3.114002 2.564723 3.127909 3.615243 32 H 3.132067 4.460407 5.220390 6.637050 7.642808 33 H 1.081057 2.859019 3.599936 4.874424 5.924542 34 H 4.410049 2.664943 1.923682 2.471601 3.067167 35 H 4.907340 2.736547 2.168930 1.093389 2.154307 36 H 8.131554 5.747466 5.877196 4.951753 5.671781 37 H 8.624410 6.564668 6.820873 6.312930 7.046944 38 H 10.102316 8.352749 8.556901 8.275471 8.863718 39 H 8.643068 7.296977 6.939645 7.074881 7.214810 40 H 6.866515 5.155015 4.627436 4.613634 4.791167 41 H 4.043580 3.828276 2.726058 3.862698 3.817682 42 H 5.547870 6.138120 5.438361 6.176546 6.057203 43 H 5.015759 5.080938 4.701113 5.099687 5.347011 44 H 2.718226 1.091119 2.189605 2.811992 4.223999 45 H 3.299832 1.091289 2.177408 2.732540 4.178645 46 H 6.089408 4.226981 2.788241 2.170327 1.092454 47 H 6.849592 4.710798 3.515027 2.171380 1.092991 48 H 5.882600 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028628 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206887 4.270345 1.429053 2.800965 24 C 5.545390 4.944534 3.764649 2.452510 2.425280 25 C 4.161828 3.764070 2.486884 3.718496 1.402609 26 C 3.865302 6.247970 5.756490 10.291531 6.763581 27 C 4.872210 7.236515 6.551006 10.521233 7.366522 28 C 6.127007 8.529814 7.904013 11.855473 8.746310 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875334 8.224129 7.968028 12.731898 9.097777 31 C 4.534172 6.862466 6.616147 11.492462 7.770219 32 H 6.775225 7.952568 7.069782 8.922608 7.168522 33 H 5.731830 7.624294 7.225367 11.305272 8.091919 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829047 2.741556 2.729861 4.583109 2.163346 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187384 5.883511 4.634031 2.675948 3.408585 40 H 3.784230 4.035142 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270168 9.754734 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786902 8.671807 13.628010 9.876387 44 H 3.380704 5.140471 5.009543 9.886027 6.131309 45 H 2.556096 3.926739 3.539918 8.133364 4.485715 46 H 2.767021 4.796523 4.187921 8.574007 5.084246 47 H 2.690502 4.482201 4.395349 9.435557 5.581937 48 H 3.436352 5.706920 5.403329 10.241736 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036857 9.077967 9.032040 7.923391 6.713098 27 C 8.699036 9.606431 9.360526 8.138314 7.054118 28 C 10.082296 10.989700 10.719050 9.474687 8.415075 29 C 10.847259 11.854339 11.709782 10.519753 9.378718 30 C 10.332473 11.439674 11.458105 10.362627 9.132406 31 C 8.979018 10.110189 10.190365 9.147524 7.885503 32 H 7.943635 8.395269 8.128084 7.365139 6.854956 33 H 9.105219 10.071967 10.136114 9.237165 8.178859 34 H 5.104340 5.999787 5.847218 4.730703 3.536787 35 H 6.804389 8.074366 8.403291 7.546326 6.171304 36 H 2.932223 4.252800 5.275671 5.288827 4.291810 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248781 9.041550 8.664540 7.390562 6.407685 42 H 11.924355 12.920345 12.746738 11.536015 10.416956 43 H 11.065008 12.224407 12.325614 11.275715 10.012784 44 H 7.095780 8.254521 8.567895 7.791601 6.555216 45 H 5.426028 6.526863 6.826048 6.107605 4.917597 46 H 6.441029 7.428549 7.307737 6.150722 4.920186 47 H 6.779454 7.936123 8.091524 7.126707 5.814418 48 H 7.832111 8.935127 8.935178 7.822335 6.540119 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629877 5.619031 6.440030 7.202201 7.211398 33 H 3.172105 3.703085 4.116919 4.106688 3.623238 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302217 8.312807 9.601027 10.033281 9.220301 37 H 8.340916 9.144488 10.515079 11.166587 10.527318 38 H 10.056265 10.630383 12.016003 12.851362 12.390587 39 H 8.145723 8.175659 9.457379 10.594652 10.579502 40 H 5.894217 6.118604 7.456589 8.468944 8.314565 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744969 3.995999 4.936607 4.994407 4.058955 45 H 3.462985 4.491011 5.717394 6.142306 5.437678 46 H 3.324189 3.653532 4.732295 5.436895 5.220208 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926552 4.232583 3.843514 31 32 33 34 35 31 C 0.000000 32 H 6.474594 0.000000 33 H 3.117326 4.163051 0.000000 34 H 4.435090 5.036659 4.987000 0.000000 35 H 2.835090 7.123749 4.777162 3.475619 0.000000 36 H 7.860571 8.756954 8.545807 5.217595 5.207686 37 H 9.150187 8.398899 9.278508 5.632662 6.818051 38 H 11.044892 9.150094 10.910354 7.023257 8.942718 39 H 9.442004 7.419401 9.515420 5.019775 8.084185 40 H 7.127362 6.491175 7.595210 2.753120 5.630439 41 H 3.369630 5.282273 4.264310 3.172367 4.523660 42 H 3.390745 7.983826 4.873789 6.933488 6.066397 43 H 2.136478 7.999702 4.121407 6.557029 4.578820 44 H 2.812322 5.156042 2.675526 3.644545 2.557503 45 H 4.109069 4.601952 3.786085 2.558155 3.022581 46 H 4.247110 7.425421 6.268211 2.646997 3.063004 47 H 4.426438 8.600799 6.839908 3.875612 2.512435 48 H 3.062676 7.887855 5.748546 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312351 0.000000 38 H 4.712337 2.456641 0.000000 39 H 6.302768 4.960081 4.306718 0.000000 40 H 4.763961 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804963 10.087226 7.326288 5.427408 42 H 11.096038 12.249649 13.922741 11.569327 9.486849 43 H 9.734046 11.176870 13.144216 11.544626 9.236373 44 H 6.031433 7.107640 9.061843 8.306706 6.113759 45 H 4.832168 5.528354 7.345158 6.678933 4.606672 46 H 5.807452 6.876705 8.453539 6.377375 4.041523 47 H 5.372309 6.965126 8.864944 7.545335 5.157997 48 H 6.703057 8.112085 9.924219 8.087372 5.702727 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481231 5.994787 4.537606 0.000000 45 H 4.566655 7.201653 6.089246 1.771889 0.000000 46 H 3.494571 6.391088 6.054794 4.766828 4.410026 47 H 4.896183 6.870495 5.981924 4.905970 4.824394 48 H 3.557189 5.128731 4.539439 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844706274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000026 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2569. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1330 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2569. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1330 709. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000040 0.000000653 0.000000201 2 9 0.000000398 0.000001019 0.000000646 3 9 -0.000000317 0.000000403 -0.000000097 4 8 -0.000000141 -0.000000074 0.000000115 5 7 0.000000696 -0.000000096 0.000000588 6 7 0.000000551 -0.000000501 -0.000000003 7 7 0.000001133 -0.000000334 0.000000536 8 7 -0.000000194 0.000000072 -0.000000110 9 7 -0.000000397 -0.000002009 -0.000001067 10 6 0.000000860 -0.000000728 0.000000383 11 6 0.000000703 -0.000000339 0.000000370 12 6 0.000000450 0.000000272 0.000000425 13 6 -0.000000025 0.000000255 0.000000096 14 6 -0.000000140 0.000000674 0.000000142 15 6 -0.000000588 0.000000774 -0.000000115 16 6 -0.000000132 0.000000432 0.000000147 17 6 -0.000000062 0.000000166 0.000000117 18 6 -0.000000099 -0.000000082 -0.000000266 19 6 -0.000000472 -0.000001618 -0.000001014 20 6 -0.000000206 -0.000000506 -0.000000376 21 6 -0.000000076 -0.000000704 -0.000000207 22 6 -0.000000143 -0.000001067 -0.000000493 23 6 -0.000000243 -0.000001308 -0.000000748 24 6 -0.000000400 -0.000001116 -0.000000663 25 6 -0.000000349 -0.000000703 -0.000000584 26 6 -0.000000045 0.000000563 0.000000109 27 6 -0.000000244 0.000000412 0.000000100 28 6 -0.000000164 0.000000555 0.000000130 29 6 -0.000000077 0.000000927 0.000000292 30 6 0.000000054 0.000001105 0.000000567 31 6 0.000000190 0.000000822 0.000000553 32 1 0.000000940 -0.000001027 0.000000221 33 1 0.000000838 0.000000235 0.000000615 34 1 -0.000000153 -0.000000056 -0.000000249 35 1 0.000000008 0.000000857 0.000000340 36 1 -0.000000056 0.000000188 0.000000087 37 1 0.000000061 -0.000000542 -0.000000161 38 1 -0.000000054 -0.000001204 -0.000000525 39 1 -0.000000594 -0.000001243 -0.000000923 40 1 -0.000000470 -0.000000575 -0.000000540 41 1 -0.000000300 0.000000126 -0.000000170 42 1 -0.000000087 0.000001090 0.000000342 43 1 0.000000222 0.000001372 0.000000684 44 1 0.000000606 0.000000422 0.000000595 45 1 0.000000485 0.000000004 0.000000259 46 1 -0.000000715 0.000000519 -0.000000263 47 1 -0.000000691 0.000000979 -0.000000079 48 1 -0.000000598 0.000000934 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002009 RMS 0.000000586 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 0.000000050 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= -2.18D-11 DEPred=-1.65D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-4.43692017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726750D-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 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 -0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 -0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24922 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 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-3.13262 -0.00000 0.00000 -0.00000 -0.00000 -3.13262 D12 -3.11409 -0.00000 0.00000 0.00000 0.00000 -3.11409 D13 0.03885 0.00000 0.00000 0.00000 0.00000 0.03886 D14 -1.55657 -0.00000 0.00000 -0.00002 -0.00002 -1.55659 D15 2.58040 -0.00000 0.00000 -0.00002 -0.00002 2.58037 D16 0.54180 -0.00000 0.00000 -0.00002 -0.00002 0.54177 D17 1.55219 -0.00000 0.00000 -0.00003 -0.00003 1.55216 D18 -0.59403 -0.00000 0.00000 -0.00003 -0.00003 -0.59406 D19 -2.63263 -0.00000 0.00000 -0.00003 -0.00003 -2.63266 D20 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D21 3.13369 -0.00000 0.00000 -0.00000 -0.00000 3.13369 D22 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D24 0.00203 0.00000 0.00000 0.00000 0.00000 0.00203 D25 3.13177 -0.00000 0.00000 -0.00000 -0.00000 3.13177 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D27 -3.12398 0.00000 0.00000 0.00001 0.00001 -3.12397 D28 0.01389 -0.00000 0.00000 -0.00000 -0.00000 0.01389 D29 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-0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.751872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979013 6.698546 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347510 -0.042773 4 8 0 1.083860 8.428610 4.478997 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123734 10.940275 5.942255 7 7 0 2.684230 12.647491 4.567207 8 7 0 -0.489078 7.380168 6.492153 9 7 0 3.766020 4.200581 11.973164 10 6 0 3.039604 11.825014 5.587945 11 6 0 1.462988 12.228897 4.281316 12 6 0 -0.109883 10.438927 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118755 3.455546 16 6 0 -1.474969 7.895325 5.809772 17 6 0 -2.183589 7.277626 8.053905 18 6 0 -0.863877 7.030634 7.772015 19 6 0 2.981159 4.682669 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363677 10.063707 22 6 0 0.820124 5.787960 10.913042 23 6 0 2.016451 5.274527 10.390344 24 6 0 2.266084 5.346437 9.012746 25 6 0 1.325731 5.921556 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187489 9.285899 1.973621 28 6 0 1.301708 9.710965 0.658682 29 6 0 0.337322 10.494430 0.043740 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893299 10.436209 2.099747 32 1 0 3.996160 11.881739 6.090284 33 1 0 0.807173 12.628758 3.520591 34 1 0 0.900367 7.982367 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069902 8.960447 37 1 0 -1.020538 6.777225 10.485571 38 1 0 0.630990 5.740821 11.980029 39 1 0 3.191151 4.949463 8.608509 40 1 0 1.514319 5.970438 7.105667 41 1 0 1.960582 8.673584 2.420552 42 1 0 0.460201 10.807768 -0.986859 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941384 11.088191 4.835021 45 1 0 -0.252768 10.114986 6.145849 46 1 0 -0.488805 6.497082 3.635191 47 1 0 -2.263938 6.518203 3.637248 48 1 0 -1.370870 7.426655 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446425 3.885975 5.610349 2.851490 0.000000 6 N 5.936381 5.187849 6.199055 3.087220 1.350480 7 N 7.632557 5.329544 5.677010 4.513083 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177775 10 C 7.217032 5.847251 6.185886 4.073113 2.083092 11 C 6.596618 4.021805 5.278182 3.824264 1.345771 12 C 4.088691 3.015634 5.833346 2.422624 1.446184 13 C 4.036796 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808964 5.597710 2.963038 5.059023 16 C 1.737351 4.233431 7.162257 2.933081 4.267824 17 C 1.714705 6.345603 9.526643 4.978048 5.926461 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189045 11.583240 12.244471 7.978234 9.177932 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734052 10.830310 6.072832 7.052424 22 C 6.073968 9.959524 11.626018 6.959851 7.963185 23 C 6.764815 10.225824 11.206183 6.764761 8.010564 24 C 6.297196 9.316565 9.900824 5.608237 7.150700 25 C 4.981853 7.997112 8.964120 4.470308 6.127115 26 C 5.267684 2.375001 3.626988 2.359588 3.018943 27 C 6.424918 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035678 4.684277 29 C 7.843590 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687878 3.684021 32 H 8.004059 6.922260 6.827660 4.796023 3.125272 33 H 6.778794 3.415985 5.095980 4.316983 2.136106 34 H 4.101049 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850012 37 H 4.423624 8.745562 11.361475 6.575295 7.302171 38 H 6.770360 10.821823 12.674760 7.980901 8.810997 39 H 7.122470 9.755544 9.738048 5.796379 7.478881 40 H 4.926281 7.377180 7.954329 3.623162 5.631063 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151682 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188885 47 H 3.463755 4.389285 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262631 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191977 11.285778 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971494 0.000000 11 C 2.203600 1.322266 5.675256 11.354398 2.087132 12 C 2.434560 3.603242 3.376423 10.049544 3.473545 13 C 3.298540 4.421950 2.970838 10.012510 4.295789 14 C 4.611646 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172309 10.365027 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989410 17 C 6.035486 8.042896 2.306719 7.760583 7.351288 18 C 5.249680 7.376242 1.378657 6.862565 6.556936 19 C 8.258410 10.409512 6.486788 1.163181 9.122546 20 C 5.640051 7.879827 2.462897 5.393198 6.865520 21 C 6.551575 8.803863 3.732643 4.832384 7.731844 22 C 7.276982 9.528782 4.877848 3.510261 8.350375 23 C 7.204006 9.418888 5.089921 2.592233 8.186498 24 C 6.382727 8.558216 4.252101 3.510965 7.368823 25 C 5.549509 7.751115 2.871180 4.833634 6.668328 26 C 4.025755 4.383106 4.427476 11.346584 4.661266 27 C 4.400406 4.501913 5.182645 11.510870 4.789652 28 C 5.486627 5.080464 6.532144 12.823988 5.638006 29 C 6.179201 5.532215 7.208577 13.916884 6.309594 30 C 5.919140 5.431493 6.690828 13.791373 6.212119 31 C 4.911358 4.876150 5.366192 12.572855 5.437281 32 H 2.101011 2.151116 6.367339 9.677884 1.081925 33 H 3.232455 2.149209 6.169129 12.297762 3.147015 34 H 3.259033 5.052393 1.909166 8.164060 4.405571 35 H 5.086670 6.132220 3.322115 10.948007 6.144753 36 H 6.905417 8.931124 3.350740 7.717315 8.204688 37 H 6.918031 9.122081 4.073497 5.635882 8.121063 38 H 8.106622 10.337689 5.835991 3.492965 9.147544 39 H 6.643652 8.709117 4.891970 3.494597 7.511323 40 H 5.140447 7.238474 2.525339 5.647573 6.237470 41 H 4.191289 4.574247 4.924601 10.701391 4.596539 42 H 7.127238 6.259275 8.281617 14.917961 7.135555 43 H 6.715957 6.098122 7.452817 14.705652 6.979617 44 H 3.262330 3.955783 4.086576 10.979614 4.118018 45 H 2.523948 4.187081 2.766767 9.224340 3.751688 46 H 5.647112 6.983146 2.990330 9.638426 6.682048 47 H 6.642247 7.932047 3.470388 10.546055 7.752097 48 H 6.087278 6.954634 4.179378 11.327152 6.993960 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392020 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900464 3.918925 2.564086 1.534452 0.000000 16 C 5.454137 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391918 8.972302 8.928732 8.920190 9.263472 20 C 7.398474 5.368955 5.283192 4.933639 5.478399 21 C 8.385256 6.411811 6.528685 6.146397 6.769185 22 C 9.267078 7.491999 7.595348 7.344708 7.885267 23 C 9.273069 7.683518 7.629579 7.543540 7.934339 24 C 8.390450 6.839743 6.598440 6.599147 6.872937 25 C 7.412183 5.641169 5.343153 5.237148 5.562524 26 C 3.318745 2.518393 1.525001 2.537999 2.998039 27 C 3.750012 3.587764 2.534549 3.622800 3.664443 28 C 4.414687 4.729558 3.809677 4.770186 4.655595 29 C 4.715140 5.089838 4.354474 5.125940 5.093825 30 C 4.373486 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859021 3.599917 4.874420 5.924525 34 H 4.410022 2.664943 1.923682 2.471600 3.067170 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624466 6.564719 6.820901 6.312939 7.046936 38 H 10.102353 8.352788 8.556922 8.275477 8.863712 39 H 8.642992 7.296951 6.939627 7.074877 7.214821 40 H 6.866433 5.154978 4.627409 4.613628 4.791182 41 H 4.043550 3.828279 2.726059 3.862697 3.817680 42 H 5.547869 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732535 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882591 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717748 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718496 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127007 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616150 11.492465 7.770222 32 H 6.775208 7.952544 7.069753 8.922560 7.168487 33 H 5.731834 7.624317 7.225373 11.305257 8.091919 34 H 2.424962 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069326 4.648185 2.675324 3.408084 39 H 6.187382 5.883515 4.634031 2.675948 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888303 7.131446 6.270168 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876390 44 H 3.380717 5.140495 5.009562 9.886041 6.131327 45 H 2.556095 3.926749 3.539929 8.133379 4.485729 46 H 2.767021 4.796517 4.187920 8.574010 5.084246 47 H 2.690501 4.482192 4.395345 9.435558 5.581935 48 H 3.436352 5.706916 5.403328 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077981 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360529 8.138304 7.054106 28 C 10.082310 10.989713 10.719052 9.474677 8.415064 29 C 10.847273 11.854353 11.709785 10.519744 9.378707 30 C 10.332488 11.439688 11.458108 10.362618 9.132396 31 C 8.979034 10.110203 10.190368 9.147515 7.885493 32 H 7.943629 8.395257 8.128039 7.365061 6.854881 33 H 9.105252 10.071992 10.136103 9.237120 8.178816 34 H 5.104352 5.999798 5.847220 4.730693 3.536773 35 H 6.804395 8.074371 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041563 8.664542 7.390552 6.407672 42 H 11.924369 12.920358 12.746741 11.536006 10.416945 43 H 11.065024 12.224421 12.325617 11.275706 10.012775 44 H 7.095820 8.254557 8.567911 7.791597 6.555209 45 H 5.426066 6.526897 6.826063 6.107599 4.917586 46 H 6.441023 7.428544 7.307739 6.150731 4.920195 47 H 6.779441 7.936112 8.091525 7.126718 5.814431 48 H 7.832108 8.935125 8.935180 7.822341 6.540125 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629903 5.619069 6.440080 7.202251 7.211438 33 H 3.172076 3.703034 4.116867 4.106654 3.623225 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340943 9.144513 10.515104 11.166612 10.527344 38 H 10.056286 10.630402 12.016022 12.851382 12.390607 39 H 8.145704 8.175638 9.457359 10.594633 10.579484 40 H 5.894192 6.118577 7.456565 8.468921 8.314543 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744965 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437673 46 H 3.324186 3.653529 4.732292 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402895 48 H 2.666445 3.192164 3.926549 4.232580 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474624 0.000000 33 H 3.117318 4.163052 0.000000 34 H 4.435089 5.036646 4.986969 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860574 8.756928 8.545836 5.217595 5.207685 37 H 9.150213 8.398921 9.278573 5.632682 6.818061 38 H 11.044913 9.150100 10.910399 7.023273 8.942725 39 H 9.441986 7.419296 9.515347 5.019757 8.084180 40 H 7.127340 6.491072 7.595134 2.753088 5.630433 41 H 3.369629 5.282308 4.264252 3.172370 4.523660 42 H 3.390745 7.983882 4.873756 6.933489 6.066398 43 H 2.136478 7.999743 4.121409 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644547 2.557508 45 H 4.109064 4.601944 3.786094 2.558159 3.022570 46 H 4.247108 7.425424 6.268185 2.647002 3.063004 47 H 4.426436 8.600799 6.839899 3.875614 2.512435 48 H 3.062673 7.887869 5.748527 3.742692 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763973 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804987 10.087245 7.326267 5.427379 42 H 11.096039 12.249674 13.922761 11.569308 9.486827 43 H 9.734050 11.176896 13.144237 11.544609 9.236352 44 H 6.031459 7.107701 9.061891 8.306686 6.113732 45 H 4.832179 5.528409 7.345203 6.678914 4.606639 46 H 5.807445 6.876695 8.453532 6.377389 4.041543 47 H 5.372298 6.965104 8.864927 7.545355 5.158024 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994778 4.537597 0.000000 45 H 4.566661 7.201651 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054791 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845173124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000028 -0.000004 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2849 2421. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2420 2240. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000082 0.000000622 0.000000264 2 9 0.000000235 0.000001083 0.000000610 3 9 -0.000000389 0.000000430 -0.000000064 4 8 -0.000000144 0.000000041 -0.000000290 5 7 0.000000730 -0.000000111 0.000000182 6 7 0.000000694 -0.000000530 0.000000378 7 7 0.000000785 -0.000000430 0.000000241 8 7 -0.000000250 0.000000020 -0.000000116 9 7 -0.000000460 -0.000001977 -0.000001130 10 6 0.000000824 -0.000000868 0.000000350 11 6 0.000000812 0.000000041 0.000000709 12 6 0.000000512 0.000000098 0.000000339 13 6 0.000000103 0.000000413 0.000000186 14 6 -0.000000187 0.000000560 0.000000161 15 6 -0.000000545 0.000000786 -0.000000017 16 6 -0.000000063 0.000000343 0.000000052 17 6 -0.000000026 0.000000227 -0.000000012 18 6 -0.000000111 -0.000000102 -0.000000053 19 6 -0.000000296 -0.000001715 -0.000000862 20 6 -0.000000203 -0.000000484 -0.000000322 21 6 -0.000000064 -0.000000657 -0.000000417 22 6 -0.000000096 -0.000001063 -0.000000556 23 6 -0.000000390 -0.000001243 -0.000000713 24 6 -0.000000506 -0.000001079 -0.000000809 25 6 -0.000000395 -0.000000742 -0.000000512 26 6 0.000000066 0.000000500 0.000000312 27 6 -0.000000148 0.000000362 0.000000035 28 6 -0.000000206 0.000000576 0.000000100 29 6 -0.000000039 0.000000940 0.000000349 30 6 0.000000129 0.000001080 0.000000497 31 6 0.000000128 0.000000920 0.000000395 32 1 0.000000957 -0.000001035 0.000000185 33 1 0.000000889 0.000000190 0.000000704 34 1 -0.000000136 -0.000000189 -0.000000062 35 1 -0.000000040 0.000000883 0.000000347 36 1 0.000000019 0.000000171 0.000000081 37 1 0.000000074 -0.000000493 -0.000000156 38 1 -0.000000025 -0.000001189 -0.000000497 39 1 -0.000000578 -0.000001282 -0.000000898 40 1 -0.000000492 -0.000000582 -0.000000573 41 1 -0.000000259 0.000000092 -0.000000125 42 1 -0.000000083 0.000001060 0.000000402 43 1 0.000000222 0.000001353 0.000000714 44 1 0.000000579 0.000000435 0.000000560 45 1 0.000000472 0.000000074 0.000000374 46 1 -0.000000706 0.000000529 -0.000000264 47 1 -0.000000712 0.000000967 -0.000000072 48 1 -0.000000597 0.000000976 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000042 Search for a local minimum. Step number 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= 3.18D-11 DEPred=-1.75D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-2.59741301D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 -0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 -0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 -0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11186 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 -0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.596633D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979011 6.698544 2 9 0 -1.994852 10.816556 2.790160 3 9 0 2.389859 9.347517 -0.042765 4 8 0 1.083862 8.428605 4.478996 5 7 0 1.111217 11.213436 5.091373 6 7 0 2.123745 10.940272 5.942234 7 7 0 2.684205 12.647515 4.567203 8 7 0 -0.489079 7.380161 6.492151 9 7 0 3.766015 4.200575 11.973165 10 6 0 3.039602 11.825023 5.587921 11 6 0 1.462960 12.228916 4.281327 12 6 0 -0.109881 10.438920 5.113595 13 6 0 -0.053385 9.196318 4.181822 14 6 0 -1.352371 8.343990 4.379154 15 6 0 -1.368974 7.118751 3.455543 16 6 0 -1.474969 7.895319 5.809769 17 6 0 -2.183589 7.277627 8.053905 18 6 0 -0.863878 7.030631 7.772014 19 6 0 2.981155 4.682664 11.262831 20 6 0 0.123824 6.434240 8.682000 21 6 0 -0.110427 6.363701 10.063710 22 6 0 0.820134 5.787983 10.913045 23 6 0 2.016448 5.274523 10.390344 24 6 0 2.266069 5.346408 9.012742 25 6 0 1.325718 5.921527 8.172207 26 6 0 0.070946 9.646302 2.730035 27 6 0 1.187496 9.285901 1.973627 28 6 0 1.301717 9.710970 0.658689 29 6 0 0.337331 10.494435 0.043746 30 6 0 -0.781225 10.861124 0.785601 31 6 0 -0.893294 10.436209 2.099749 32 1 0 3.996167 11.881749 6.090245 33 1 0 0.807130 12.628785 3.520619 34 1 0 0.900369 7.982359 5.329519 35 1 0 -2.211013 8.978547 4.143417 36 1 0 -2.733785 7.069904 8.960448 37 1 0 -1.020517 6.777271 10.485575 38 1 0 0.631009 5.740865 11.980035 39 1 0 3.191126 4.949413 8.608504 40 1 0 1.514296 5.970390 7.105660 41 1 0 1.960588 8.673586 2.420558 42 1 0 0.460213 10.807775 -0.986852 43 1 0 -1.568147 11.472149 0.357354 44 1 0 -0.941389 11.088180 4.835032 45 1 0 -0.252759 10.114976 6.145854 46 1 0 -0.488800 6.497079 3.635189 47 1 0 -2.263933 6.518198 3.637242 48 1 0 -1.370864 7.426653 2.407119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926372 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446423 3.885969 5.610342 2.851497 0.000000 6 N 5.936392 5.187843 6.199023 3.087215 1.350480 7 N 7.632554 5.329527 5.677008 4.513101 2.192174 8 N 2.556075 5.270759 7.407016 2.761552 4.383734 9 N 9.349359 12.699857 13.144101 9.012921 10.177781 10 C 7.217040 5.847239 6.185857 4.073118 2.083091 11 C 6.596609 4.021791 5.278197 3.824285 1.345771 12 C 4.088686 3.015638 5.833345 2.422624 1.446184 13 C 4.036795 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879176 2.439746 3.848408 15 C 3.715611 3.808965 5.597712 2.963035 5.059024 16 C 1.737351 4.233432 7.162257 2.933082 4.267828 17 C 1.714705 6.345600 9.526643 4.978047 5.926460 18 C 2.543279 6.358553 8.776419 4.073326 5.346278 19 C 8.189045 11.583239 12.244468 7.978233 9.177938 20 C 3.982949 7.642464 9.473311 4.750201 6.058735 21 C 4.699424 8.734042 10.830301 6.072823 7.052409 22 C 6.073968 9.959515 11.626009 6.959843 7.963174 23 C 6.764815 10.225822 11.206180 6.764760 8.010569 24 C 6.297195 9.316571 9.900829 5.608244 7.150723 25 C 4.981851 7.997119 8.964126 4.470317 6.127140 26 C 5.267683 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666272 28 C 7.595265 4.078340 1.344689 4.035675 4.684269 29 C 7.843590 3.617407 2.352822 4.949385 5.156976 30 C 6.931105 2.343744 3.610120 4.799674 4.716475 31 C 5.610746 1.354533 4.068748 3.687877 3.684014 32 H 8.004072 6.922247 6.827618 4.796024 3.125272 33 H 6.778775 3.415969 5.096023 4.317011 2.136106 34 H 4.101051 4.781560 5.739657 0.977851 3.246695 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256437 10.606464 6.041846 6.850010 37 H 4.423625 8.745545 11.361460 6.575280 7.302141 38 H 6.770361 10.821810 12.674746 7.980890 8.810976 39 H 7.122468 9.755555 9.738059 5.796392 7.478918 40 H 4.926279 7.377193 7.954343 3.623183 5.631106 41 H 6.561191 4.513805 2.589675 2.250741 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126433 43 H 7.373269 2.555470 4.509984 5.769250 5.445811 44 H 4.151667 2.316261 6.157923 3.361807 2.072339 45 H 3.496624 3.845489 6.772845 2.721915 2.044254 46 H 4.208794 4.651897 5.471656 2.629842 5.188886 47 H 3.463761 4.389286 6.573072 3.945369 5.962498 48 H 4.611297 3.468072 4.882078 3.364857 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450129 6.443615 0.000000 9 N 9.191991 11.285804 7.632634 0.000000 10 C 1.321785 1.358185 5.746827 9.971520 0.000000 11 C 2.203600 1.322266 5.675265 11.354413 2.087132 12 C 2.434560 3.603242 3.376420 10.049538 3.473545 13 C 3.298533 4.421954 2.970837 10.012507 4.295786 14 C 4.611647 5.903358 2.477700 10.051605 5.733075 15 C 5.743408 6.944874 3.172308 10.365025 6.792023 16 C 4.715934 6.436309 1.304995 8.894183 5.989420 17 C 6.035499 8.042897 2.306719 7.760582 7.351300 18 C 5.249694 7.376252 1.378657 6.862565 6.556952 19 C 8.258424 10.409537 6.486787 1.163181 9.122572 20 C 5.640065 7.879841 2.462896 5.393197 6.865540 21 C 6.551572 8.803855 3.732640 4.832384 7.731844 22 C 7.276981 9.528780 4.877845 3.510261 8.350379 23 C 7.204020 9.418911 5.089920 2.592233 8.186523 24 C 6.382758 8.558261 4.252102 3.510965 7.368868 25 C 5.549543 7.751158 2.871182 4.833633 6.668373 26 C 4.025738 4.383102 4.427475 11.346582 4.661251 27 C 4.400381 4.501913 5.182645 11.510867 4.789631 28 C 5.486598 5.080458 6.532143 12.823985 5.637978 29 C 6.179175 5.532199 7.208577 13.916881 6.309565 30 C 5.919120 5.431474 6.690827 13.791370 6.212094 31 C 4.911343 4.876135 5.366191 12.572852 5.437262 32 H 2.101011 2.151116 6.367358 9.677920 1.081925 33 H 3.232455 2.149208 6.169134 12.297774 3.147015 34 H 3.259036 5.052413 1.909168 8.164058 4.405582 35 H 5.086672 6.132216 3.322114 10.948005 6.144752 36 H 6.905431 8.931123 3.350740 7.717313 8.204700 37 H 6.918014 9.122053 4.073493 5.635883 8.121046 38 H 8.106611 10.337674 5.835988 3.492965 9.147536 39 H 6.643695 8.709182 4.891972 3.494596 7.511384 40 H 5.140498 7.238539 2.525343 5.647573 6.237533 41 H 4.191263 4.574256 4.924600 10.701387 4.596523 42 H 7.127210 6.259258 8.281616 14.917957 7.135523 43 H 6.715939 6.098099 7.452817 14.705649 6.979592 44 H 3.262334 3.955779 4.086567 10.979603 4.118018 45 H 2.523955 4.187081 2.766764 9.224328 3.751692 46 H 5.647107 6.983156 2.990328 9.638424 6.682049 47 H 6.642247 7.932050 3.470387 10.546054 7.752098 48 H 6.087269 6.954634 4.179377 11.327150 6.993953 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392028 1.554173 0.000000 14 C 4.798783 2.543997 1.566132 0.000000 15 C 5.900471 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969517 2.522640 1.504326 2.481264 17 C 7.214217 4.789515 4.817901 3.915590 4.672662 18 C 6.679913 4.387725 4.270431 3.670836 4.346816 19 C 10.391932 8.972296 8.928729 8.920189 9.263471 20 C 7.398479 5.368948 5.283189 4.933638 5.478399 21 C 8.385240 6.411789 6.528673 6.146393 6.769188 22 C 9.267067 7.491980 7.595337 7.344705 7.885269 23 C 9.273081 7.683511 7.629576 7.543539 7.934338 24 C 8.390483 6.839749 6.598445 6.599148 6.872932 25 C 7.412215 5.641178 5.343159 5.237149 5.562519 26 C 3.318751 2.518393 1.525001 2.538000 2.998040 27 C 3.750027 3.587763 2.534549 3.622800 3.664444 28 C 4.414698 4.729557 3.809677 4.770186 4.655597 29 C 4.715142 5.089838 4.354474 5.125941 5.093827 30 C 4.373480 4.400057 3.851707 4.424454 4.634587 31 C 3.677637 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220391 6.637050 7.642809 33 H 1.081057 2.859019 3.599931 4.874423 5.924536 34 H 4.410041 2.664943 1.923682 2.471601 3.067169 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131559 5.747470 5.877197 4.951753 5.671779 37 H 8.624430 6.564686 6.820882 6.312933 7.046941 38 H 10.102329 8.352762 8.556908 8.275473 8.863716 39 H 8.643043 7.296967 6.939637 7.074879 7.214814 40 H 6.866487 5.155001 4.627426 4.613632 4.791173 41 H 4.043571 3.828276 2.726058 3.862698 3.817681 42 H 5.547869 6.138120 5.438361 6.176545 6.057202 43 H 5.015762 5.080938 4.701113 5.099687 5.347010 44 H 2.718228 1.091119 2.189606 2.811994 4.224001 45 H 3.299833 1.091289 2.177408 2.732539 4.178645 46 H 6.089402 4.226982 2.788241 2.170327 1.092454 47 H 6.849590 4.710798 3.515027 2.171380 1.092991 48 H 5.882597 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722694 3.028626 2.502869 3.717749 1.403200 22 C 5.979279 4.406367 3.774407 2.452365 2.424883 23 C 6.327735 5.206888 4.270345 1.429052 2.800965 24 C 5.545390 4.944535 3.764649 2.452510 2.425280 25 C 4.161827 3.764071 2.486884 3.718496 1.402609 26 C 3.865302 6.247970 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551005 10.521232 7.366522 28 C 6.127007 8.529814 7.904013 11.855472 8.746309 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875335 8.224130 7.968029 12.731898 9.097777 31 C 4.534172 6.862468 6.616148 11.492463 7.770220 32 H 6.775221 7.952564 7.069775 8.922595 7.168514 33 H 5.731831 7.624301 7.225368 11.305267 8.091919 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607604 2.940669 37 H 4.829049 2.741553 2.729861 4.583109 2.163347 38 H 6.866512 5.069329 4.648185 2.675324 3.408084 39 H 6.187384 5.883512 4.634031 2.675948 3.408585 40 H 3.784229 4.035144 2.687722 4.592601 2.152538 41 H 4.888303 7.131444 6.270167 9.754733 6.898843 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786903 8.671808 13.628011 9.876387 44 H 3.380708 5.140478 5.009548 9.886030 6.131313 45 H 2.556097 3.926743 3.539922 8.133368 4.485719 46 H 2.767021 4.796521 4.187921 8.574008 5.084246 47 H 2.690502 4.482197 4.395347 9.435557 5.581936 48 H 3.436352 5.706918 5.403329 10.241737 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036862 9.077971 9.032041 7.923387 6.713094 27 C 8.699040 9.606435 9.360526 8.138309 7.054113 28 C 10.082300 10.989703 10.719049 9.474682 8.415070 29 C 10.847263 11.854343 11.709782 10.519748 9.378713 30 C 10.332478 11.439678 11.458105 10.362623 9.132402 31 C 8.979024 10.110194 10.190366 9.147520 7.885499 32 H 7.943637 8.395270 8.128072 7.365114 6.854932 33 H 9.105230 10.071976 10.136110 9.237150 8.178845 34 H 5.104344 5.999791 5.847218 4.730699 3.536781 35 H 6.804391 8.074367 8.403291 7.546325 6.171302 36 H 2.932221 4.252799 5.275672 5.288829 4.291813 37 H 1.085023 2.132936 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142773 1.084191 41 H 8.248784 9.041553 8.664539 7.390557 6.407679 42 H 11.924359 12.920348 12.746738 11.536010 10.416951 43 H 11.065013 12.224411 12.325614 11.275711 10.012780 44 H 7.095792 8.254531 8.567899 7.791598 6.555212 45 H 5.426040 6.526873 6.826051 6.107601 4.917591 46 H 6.441027 7.428547 7.307738 6.150726 4.920189 47 H 6.779450 7.936119 8.091525 7.126711 5.814422 48 H 7.832110 8.935127 8.935179 7.822337 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629883 5.619040 6.440042 7.202213 7.211408 33 H 3.172096 3.703071 4.116905 4.106679 3.623234 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302218 8.312807 9.601027 10.033282 9.220302 37 H 8.340925 9.144496 10.515087 11.166595 10.527327 38 H 10.056272 10.630388 12.016008 12.851368 12.390594 39 H 8.145715 8.175650 9.457370 10.594644 10.579495 40 H 5.894207 6.118593 7.456579 8.468935 8.314556 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936605 4.994405 4.058954 45 H 3.462985 4.491011 5.717395 6.142306 5.437677 46 H 3.324187 3.653530 4.732293 5.436893 5.220206 47 H 4.007458 4.726537 5.637325 5.957369 5.402896 48 H 2.666446 3.192166 3.926551 4.232582 3.843512 31 32 33 34 35 31 C 0.000000 32 H 6.474602 0.000000 33 H 3.117323 4.163051 0.000000 34 H 4.435089 5.036656 4.986991 0.000000 35 H 2.835091 7.123749 4.777165 3.475619 0.000000 36 H 7.860572 8.756949 8.545816 5.217595 5.207686 37 H 9.150196 8.398912 9.278530 5.632669 6.818054 38 H 11.044899 9.150101 10.910370 7.023262 8.942720 39 H 9.441996 7.419366 9.515396 5.019768 8.084183 40 H 7.127354 6.491140 7.595184 2.753108 5.630437 41 H 3.369629 5.282281 4.264294 3.172367 4.523660 42 H 3.390745 7.983840 4.873780 6.933488 6.066398 43 H 2.136478 7.999713 4.121407 6.557029 4.578821 44 H 2.812321 5.156042 2.675530 3.644546 2.557504 45 H 4.109068 4.601950 3.786087 2.558157 3.022579 46 H 4.247109 7.425422 6.268203 2.646999 3.063004 47 H 4.426437 8.600799 6.839905 3.875613 2.512435 48 H 3.062675 7.887858 5.748540 3.742690 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312344 0.000000 38 H 4.712334 2.456641 0.000000 39 H 6.302771 4.960081 4.306718 0.000000 40 H 4.763965 4.301181 4.959073 2.472386 0.000000 41 H 8.208477 8.804970 10.087231 7.326279 5.427396 42 H 11.096039 12.249657 13.922747 11.569319 9.486840 43 H 9.734048 11.176879 13.144223 11.544619 9.236365 44 H 6.031441 7.107660 9.061858 8.306697 6.113748 45 H 4.832173 5.528373 7.345172 6.678924 4.606659 46 H 5.807449 6.876701 8.453537 6.377381 4.041530 47 H 5.372305 6.965118 8.864938 7.545342 5.158007 48 H 6.703055 8.112083 9.924217 8.087375 5.702731 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994785 4.537605 0.000000 45 H 4.566656 7.201652 6.089244 1.771889 0.000000 46 H 3.494569 6.391086 6.054792 4.766830 4.410026 47 H 4.896182 6.870494 5.981924 4.905972 4.824393 48 H 3.557189 5.128729 4.539438 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845240065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000019 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1616 1397. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1330. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2439 612. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000031 0.000000637 0.000000243 2 9 0.000000371 0.000001026 0.000000660 3 9 -0.000000333 0.000000410 -0.000000084 4 8 -0.000000122 -0.000000089 0.000000080 5 7 0.000000579 -0.000000212 0.000000566 6 7 0.000000622 -0.000000487 0.000000062 7 7 0.000001170 -0.000000416 0.000000620 8 7 -0.000000172 0.000000057 -0.000000118 9 7 -0.000000418 -0.000001996 -0.000001085 10 6 0.000000866 -0.000000636 0.000000269 11 6 0.000000808 -0.000000226 0.000000418 12 6 0.000000431 0.000000230 0.000000406 13 6 0.000000007 0.000000260 0.000000129 14 6 -0.000000136 0.000000661 0.000000141 15 6 -0.000000579 0.000000775 -0.000000104 16 6 -0.000000107 0.000000433 0.000000107 17 6 -0.000000082 0.000000169 0.000000112 18 6 -0.000000160 -0.000000078 -0.000000207 19 6 -0.000000405 -0.000001658 -0.000000958 20 6 -0.000000202 -0.000000514 -0.000000329 21 6 -0.000000090 -0.000000688 -0.000000262 22 6 -0.000000165 -0.000001057 -0.000000494 23 6 -0.000000273 -0.000001295 -0.000000742 24 6 -0.000000395 -0.000001115 -0.000000712 25 6 -0.000000372 -0.000000697 -0.000000584 26 6 -0.000000056 0.000000567 0.000000133 27 6 -0.000000183 0.000000397 0.000000040 28 6 -0.000000192 0.000000571 0.000000120 29 6 -0.000000075 0.000000925 0.000000318 30 6 0.000000097 0.000001091 0.000000533 31 6 0.000000152 0.000000859 0.000000510 32 1 0.000000883 -0.000001038 0.000000188 33 1 0.000000804 0.000000244 0.000000590 34 1 -0.000000170 -0.000000060 -0.000000227 35 1 -0.000000003 0.000000877 0.000000331 36 1 -0.000000021 0.000000191 0.000000057 37 1 0.000000079 -0.000000534 -0.000000164 38 1 -0.000000041 -0.000001202 -0.000000511 39 1 -0.000000585 -0.000001258 -0.000000915 40 1 -0.000000474 -0.000000579 -0.000000549 41 1 -0.000000293 0.000000122 -0.000000163 42 1 -0.000000087 0.000001083 0.000000360 43 1 0.000000223 0.000001367 0.000000694 44 1 0.000000594 0.000000435 0.000000573 45 1 0.000000475 0.000000003 0.000000301 46 1 -0.000000709 0.000000520 -0.000000261 47 1 -0.000000695 0.000000981 -0.000000075 48 1 -0.000000598 0.000000944 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001996 RMS 0.000000585 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 0.000000040 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= -3.41D-11 DEPred=-8.60D-12 R= 3.97D+00 Trust test= 3.97D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.31123782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 -0.00000 0.00000 -0.00000 -0.00000 1.91336 A4 2.11186 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 -0.00000 0.00000 -0.00000 -0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 -0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 -0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 -0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 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0.01389 D29 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92767 0.00000 0.00000 -0.00001 -0.00001 0.92766 D31 3.04236 -0.00000 0.00000 -0.00001 -0.00001 3.04235 D32 -1.12670 -0.00000 0.00000 -0.00001 -0.00001 -1.12671 D33 3.05633 0.00000 0.00000 -0.00001 -0.00001 3.05632 D34 -1.11217 -0.00000 0.00000 -0.00001 -0.00001 -1.11218 D35 1.00195 -0.00000 0.00000 -0.00001 -0.00001 1.00195 D36 -1.13998 0.00000 0.00000 -0.00001 -0.00001 -1.13999 D37 0.97471 -0.00000 0.00000 -0.00001 -0.00001 0.97470 D38 3.08884 -0.00000 0.00000 -0.00001 -0.00001 3.08883 D39 -1.05738 -0.00000 0.00000 -0.00000 -0.00000 -1.05738 D40 1.07234 -0.00000 0.00000 -0.00000 -0.00000 1.07234 D41 3.13638 -0.00000 0.00000 -0.00000 -0.00000 3.13638 D42 3.11621 -0.00000 0.00000 -0.00000 -0.00000 3.11621 D43 -1.03726 -0.00000 0.00000 -0.00000 -0.00000 -1.03726 D44 1.02678 -0.00000 0.00000 -0.00000 -0.00000 1.02678 D45 1.00881 0.00000 0.00000 -0.00000 -0.00000 1.00880 D46 3.13852 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D47 -1.08062 0.00000 0.00000 -0.00000 -0.00000 -1.08063 D48 -0.01117 0.00000 0.00000 0.00000 0.00000 -0.01116 D49 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D50 2.07121 0.00000 0.00000 0.00000 0.00000 2.07121 D51 -1.05718 0.00000 0.00000 0.00000 0.00000 -1.05718 D52 -2.10988 0.00000 0.00000 0.00000 0.00000 -2.10988 D53 1.04491 0.00000 0.00000 0.00000 0.00000 1.04491 D54 1.00813 0.00000 0.00000 0.00000 0.00000 1.00813 D55 3.10308 0.00000 0.00000 0.00000 0.00000 3.10308 D56 -1.09005 0.00000 0.00000 0.00000 0.00000 -1.09004 D57 -1.13159 0.00000 0.00000 -0.00000 -0.00000 -1.13159 D58 0.96336 -0.00000 0.00000 -0.00000 -0.00000 0.96336 D59 3.05342 -0.00000 0.00000 -0.00000 -0.00000 3.05342 D60 3.08706 0.00000 0.00000 0.00000 0.00000 3.08706 D61 -1.10117 -0.00000 0.00000 -0.00000 -0.00000 -1.10117 D62 0.98889 -0.00000 0.00000 -0.00000 -0.00000 0.98889 D63 2.36256 0.00000 0.00000 0.00001 0.00001 2.36256 D64 -0.80745 0.00000 0.00000 0.00000 0.00000 -0.80744 D65 -1.76950 0.00000 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0.00693 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00631 0.00000 0.00000 -0.00000 -0.00000 0.00631 D86 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D87 -3.11687 -0.00000 0.00000 -0.00000 -0.00000 -3.11687 D88 0.01531 -0.00000 0.00000 -0.00000 -0.00000 0.01531 D89 3.13882 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D90 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D92 -3.13152 -0.00000 0.00000 -0.00000 -0.00000 -3.13152 D93 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D94 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D95 -0.00376 -0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13299 0.00000 0.00000 0.00000 0.00000 -3.13299 D99 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D100 0.00486 -0.00000 0.00000 0.00000 0.00000 0.00486 D101 -3.12885 -0.00000 0.00000 0.00000 0.00000 -3.12885 D102 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D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.861126D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965428 7.979011 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347510 -0.042773 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940274 5.942255 7 7 0 2.684230 12.647491 4.567207 8 7 0 -0.489078 7.380167 6.492152 9 7 0 3.766020 4.200582 11.973165 10 6 0 3.039604 11.825013 5.587944 11 6 0 1.462987 12.228897 4.281317 12 6 0 -0.109882 10.438927 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118756 3.455545 16 6 0 -1.474969 7.895324 5.809771 17 6 0 -2.183589 7.277625 8.053904 18 6 0 -0.863878 7.030633 7.772015 19 6 0 2.981159 4.682670 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363678 10.063707 22 6 0 0.820124 5.787961 10.913042 23 6 0 2.016451 5.274528 10.390344 24 6 0 2.266083 5.346437 9.012746 25 6 0 1.325731 5.921555 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187489 9.285899 1.973621 28 6 0 1.301708 9.710966 0.658682 29 6 0 0.337322 10.494430 0.043741 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436209 2.099747 32 1 0 3.996161 11.881738 6.090283 33 1 0 0.807172 12.628759 3.520593 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020538 6.777227 10.485571 38 1 0 0.630990 5.740823 11.980029 39 1 0 3.191150 4.949463 8.608509 40 1 0 1.514319 5.970437 7.105667 41 1 0 1.960583 8.673584 2.420552 42 1 0 0.460201 10.807768 -0.986858 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941384 11.088191 4.835021 45 1 0 -0.252768 10.114985 6.145849 46 1 0 -0.488806 6.497083 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370871 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446426 3.885975 5.610349 2.851490 0.000000 6 N 5.936382 5.187849 6.199054 3.087219 1.350480 7 N 7.632558 5.329544 5.677010 4.513084 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144104 9.012922 10.177773 10 C 7.217033 5.847251 6.185885 4.073113 2.083092 11 C 6.596619 4.021805 5.278183 3.824265 1.345771 12 C 4.088692 3.015635 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808963 5.597710 2.963038 5.059023 16 C 1.737351 4.233432 7.162257 2.933081 4.267824 17 C 1.714705 6.345603 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189045 11.583240 12.244471 7.978234 9.177931 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734052 10.830310 6.072831 7.052423 22 C 6.073968 9.959523 11.626018 6.959851 7.963184 23 C 6.764815 10.225824 11.206183 6.764761 8.010563 24 C 6.297196 9.316565 9.900824 5.608237 7.150699 25 C 4.981853 7.997112 8.964121 4.470308 6.127115 26 C 5.267685 2.375001 3.626988 2.359588 3.018943 27 C 6.424919 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035678 4.684277 29 C 7.843591 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687878 3.684021 32 H 8.004060 6.922260 6.827658 4.796023 3.125272 33 H 6.778794 3.415985 5.095982 4.316984 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361475 6.575294 7.302170 38 H 6.770360 10.821822 12.674760 7.980901 8.810996 39 H 7.122470 9.755544 9.738048 5.796379 7.478881 40 H 4.926281 7.377180 7.954330 3.623162 5.631063 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151683 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721918 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389284 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450116 6.443601 0.000000 9 N 9.191976 11.285777 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971493 0.000000 11 C 2.203600 1.322266 5.675256 11.354397 2.087132 12 C 2.434560 3.603242 3.376423 10.049543 3.473545 13 C 3.298539 4.421950 2.970838 10.012509 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944869 3.172309 10.365027 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989410 17 C 6.035487 8.042896 2.306719 7.760583 7.351289 18 C 5.249680 7.376242 1.378657 6.862565 6.556936 19 C 8.258409 10.409511 6.486788 1.163181 9.122545 20 C 5.640051 7.879827 2.462897 5.393198 6.865520 21 C 6.551574 8.803862 3.732643 4.832384 7.731843 22 C 7.276981 9.528781 4.877848 3.510261 8.350374 23 C 7.204005 9.418888 5.089921 2.592233 8.186498 24 C 6.382726 8.558216 4.252101 3.510965 7.368822 25 C 5.549509 7.751115 2.871180 4.833634 6.668328 26 C 4.025754 4.383106 4.427476 11.346584 4.661265 27 C 4.400405 4.501913 5.182645 11.510870 4.789651 28 C 5.486626 5.080464 6.532144 12.823988 5.638004 29 C 6.179200 5.532214 7.208577 13.916884 6.309593 30 C 5.919140 5.431493 6.690828 13.791373 6.212118 31 C 4.911358 4.876149 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367339 9.677883 1.081925 33 H 3.232455 2.149209 6.169129 12.297761 3.147015 34 H 3.259032 5.052393 1.909166 8.164060 4.405570 35 H 5.086670 6.132220 3.322114 10.948006 6.144753 36 H 6.905418 8.931124 3.350740 7.717315 8.204688 37 H 6.918030 9.122080 4.073497 5.635882 8.121062 38 H 8.106621 10.337688 5.835991 3.492965 9.147543 39 H 6.643651 8.709118 4.891970 3.494597 7.511322 40 H 5.140447 7.238475 2.525339 5.647573 6.237470 41 H 4.191288 4.574247 4.924601 10.701390 4.596538 42 H 7.127237 6.259275 8.281617 14.917960 7.135554 43 H 6.715957 6.098122 7.452817 14.705652 6.979617 44 H 3.262331 3.955783 4.086576 10.979613 4.118018 45 H 2.523949 4.187082 2.766767 9.224339 3.751688 46 H 5.647111 6.983146 2.990330 9.638427 6.682048 47 H 6.642247 7.932047 3.470389 10.546056 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454138 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391917 8.972301 8.928732 8.920190 9.263473 20 C 7.398473 5.368954 5.283192 4.933639 5.478399 21 C 8.385255 6.411810 6.528685 6.146397 6.769185 22 C 9.267077 7.491998 7.595347 7.344708 7.885268 23 C 9.273068 7.683518 7.629579 7.543540 7.934340 24 C 8.390449 6.839742 6.598440 6.599147 6.872938 25 C 7.412183 5.641169 5.343153 5.237148 5.562525 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750013 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132067 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410022 2.664942 1.923682 2.471600 3.067171 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951753 5.671774 37 H 8.624464 6.564718 6.820900 6.312939 7.046937 38 H 10.102351 8.352787 8.556922 8.275477 8.863712 39 H 8.642992 7.296950 6.939626 7.074877 7.214821 40 H 6.866434 5.154978 4.627409 4.613628 4.791182 41 H 4.043551 3.828278 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015775 5.080936 4.701112 5.099687 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177408 2.732535 4.178643 46 H 6.089390 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865303 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366524 28 C 6.127007 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616150 11.492465 7.770222 32 H 6.775208 7.952545 7.069753 8.922559 7.168487 33 H 5.731834 7.624317 7.225373 11.305256 8.091918 34 H 2.424962 4.174891 3.159768 7.100836 3.773438 35 H 2.119404 4.264480 4.333113 9.803024 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187382 5.883515 4.634031 2.675948 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380717 5.140495 5.009562 9.886040 6.131326 45 H 2.556095 3.926749 3.539929 8.133378 4.485728 46 H 2.767021 4.796517 4.187920 8.574011 5.084247 47 H 2.690501 4.482191 4.395345 9.435558 5.581935 48 H 3.436352 5.706916 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713087 27 C 8.699050 9.606444 9.360529 8.138304 7.054107 28 C 10.082310 10.989712 10.719052 9.474677 8.415064 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439687 11.458108 10.362618 9.132397 31 C 8.979033 10.110203 10.190368 9.147515 7.885493 32 H 7.943629 8.395256 8.128038 7.365060 6.854881 33 H 9.105251 10.071991 10.136102 9.237120 8.178816 34 H 5.104352 5.999798 5.847220 4.730693 3.536773 35 H 6.804395 8.074371 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411116 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041562 8.664542 7.390552 6.407673 42 H 11.924368 12.920357 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325617 11.275706 10.012775 44 H 7.095819 8.254555 8.567910 7.791596 6.555209 45 H 5.426065 6.526896 6.826062 6.107599 4.917586 46 H 6.441024 7.428545 7.307740 6.150732 4.920196 47 H 6.779442 7.936113 8.091525 7.126719 5.814431 48 H 7.832108 8.935126 8.935181 7.822341 6.540126 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619067 6.440078 7.202249 7.211437 33 H 3.172077 3.703036 4.116870 4.106656 3.623226 34 H 3.195930 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220304 37 H 8.340942 9.144512 10.515103 11.166611 10.527344 38 H 10.056285 10.630402 12.016022 12.851381 12.390607 39 H 8.145704 8.175639 9.457359 10.594633 10.579484 40 H 5.894192 6.118578 7.456565 8.468922 8.314543 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717397 6.142305 5.437674 46 H 3.324186 3.653529 4.732291 5.436891 5.220204 47 H 4.007457 4.726536 5.637323 5.957367 5.402894 48 H 2.666445 3.192164 3.926549 4.232580 3.843510 31 32 33 34 35 31 C 0.000000 32 H 6.474623 0.000000 33 H 3.117319 4.163051 0.000000 34 H 4.435089 5.036646 4.986970 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860575 8.756930 8.545836 5.217595 5.207686 37 H 9.150213 8.398920 9.278571 5.632682 6.818061 38 H 11.044912 9.150100 10.910397 7.023272 8.942725 39 H 9.441986 7.419295 9.515347 5.019757 8.084180 40 H 7.127340 6.491072 7.595134 2.753088 5.630433 41 H 3.369629 5.282306 4.264254 3.172370 4.523660 42 H 3.390745 7.983880 4.873757 6.933489 6.066398 43 H 2.136478 7.999742 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022570 46 H 4.247107 7.425424 6.268186 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875614 2.512435 48 H 3.062673 7.887868 5.748528 3.742693 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087245 7.326267 5.427380 42 H 11.096040 12.249673 13.922761 11.569308 9.486828 43 H 9.734050 11.176896 13.144236 11.544609 9.236353 44 H 6.031459 7.107700 9.061889 8.306686 6.113731 45 H 4.832179 5.528408 7.345201 6.678914 4.606639 46 H 5.807445 6.876696 8.453532 6.377390 4.041543 47 H 5.372298 6.965105 8.864928 7.545355 5.158024 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481228 5.994778 4.537597 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054790 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845245655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000017 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3135 1506. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 -0.000000075 0.000000624 0.000000269 2 9 0.000000251 0.000001075 0.000000607 3 9 -0.000000381 0.000000426 -0.000000064 4 8 -0.000000125 0.000000033 -0.000000261 5 7 0.000000683 -0.000000167 0.000000276 6 7 0.000000688 -0.000000559 0.000000335 7 7 0.000000884 -0.000000504 0.000000424 8 7 -0.000000210 0.000000016 -0.000000112 9 7 -0.000000492 -0.000001955 -0.000001159 10 6 0.000000861 -0.000000721 0.000000233 11 6 0.000000800 0.000000051 0.000000609 12 6 0.000000478 0.000000153 0.000000341 13 6 0.000000070 0.000000375 0.000000183 14 6 -0.000000188 0.000000572 0.000000143 15 6 -0.000000553 0.000000779 -0.000000024 16 6 -0.000000082 0.000000355 0.000000066 17 6 -0.000000030 0.000000224 0.000000000 18 6 -0.000000124 -0.000000094 -0.000000085 19 6 -0.000000102 -0.000001839 -0.000000683 20 6 -0.000000192 -0.000000495 -0.000000309 21 6 -0.000000086 -0.000000641 -0.000000444 22 6 -0.000000250 -0.000000995 -0.000000494 23 6 -0.000000437 -0.000001211 -0.000000785 24 6 -0.000000464 -0.000001078 -0.000000947 25 6 -0.000000445 -0.000000711 -0.000000538 26 6 0.000000060 0.000000509 0.000000290 27 6 -0.000000154 0.000000365 0.000000043 28 6 -0.000000203 0.000000580 0.000000102 29 6 -0.000000048 0.000000935 0.000000357 30 6 0.000000131 0.000001079 0.000000500 31 6 0.000000124 0.000000918 0.000000414 32 1 0.000000934 -0.000001055 0.000000189 33 1 0.000000853 0.000000203 0.000000682 34 1 -0.000000136 -0.000000181 -0.000000083 35 1 -0.000000041 0.000000877 0.000000351 36 1 0.000000015 0.000000178 0.000000069 37 1 0.000000095 -0.000000500 -0.000000152 38 1 -0.000000008 -0.000001191 -0.000000469 39 1 -0.000000557 -0.000001305 -0.000000895 40 1 -0.000000487 -0.000000596 -0.000000557 41 1 -0.000000260 0.000000090 -0.000000126 42 1 -0.000000083 0.000001064 0.000000395 43 1 0.000000222 0.000001356 0.000000712 44 1 0.000000591 0.000000425 0.000000569 45 1 0.000000479 0.000000059 0.000000369 46 1 -0.000000705 0.000000526 -0.000000263 47 1 -0.000000706 0.000000972 -0.000000073 48 1 -0.000000596 0.000000975 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001955 RMS 0.000000587 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 0.000000046 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= 4.55D-12 DEPred=-7.86D-12 R=-5.78D-01 Trust test=-5.78D-01 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-3.49383287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 -0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 -0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 -0.00000 -0.00000 2.49781 R11 2.56660 0.00000 0.00000 0.00000 0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 -0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 -0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 -0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 -0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 -0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 -0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 -0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11186 0.00000 0.00000 0.00000 0.00000 2.11187 A5 2.25758 -0.00000 0.00000 -0.00000 -0.00000 2.25758 A6 1.78771 -0.00000 0.00000 -0.00000 -0.00000 1.78771 A7 1.78488 0.00000 0.00000 -0.00000 -0.00000 1.78488 A8 1.96073 -0.00000 0.00000 -0.00000 -0.00000 1.96073 A9 2.01030 0.00000 0.00000 0.00000 0.00000 2.01030 A10 2.12146 -0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 -0.00000 0.00000 -0.00000 -0.00000 2.15140 A12 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A13 2.14611 -0.00000 0.00000 -0.00000 -0.00000 2.14611 A14 2.20849 0.00000 0.00000 -0.00000 -0.00000 2.20849 A15 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A16 1.89743 -0.00000 0.00000 -0.00000 -0.00000 1.89743 A17 1.85882 -0.00000 0.00000 0.00000 0.00000 1.85882 A18 1.92879 0.00000 0.00000 -0.00000 -0.00000 1.92879 A19 1.91190 -0.00000 0.00000 0.00000 0.00000 1.91190 A20 1.89479 -0.00000 0.00000 -0.00000 -0.00000 1.89479 A21 1.91744 0.00000 0.00000 0.00000 0.00000 1.91744 A22 1.92581 0.00000 0.00000 -0.00000 -0.00000 1.92581 A23 1.87216 -0.00000 0.00000 -0.00000 -0.00000 1.87216 A24 1.90650 -0.00000 0.00000 -0.00000 -0.00000 1.90650 A25 1.91537 0.00000 0.00000 0.00000 0.00000 1.91537 A26 1.92640 0.00000 0.00000 0.00000 0.00000 1.92640 A27 1.94732 0.00000 0.00000 -0.00000 -0.00000 1.94732 A28 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A29 1.88424 -0.00000 0.00000 0.00000 0.00000 1.88424 A30 1.91069 0.00000 0.00000 0.00000 0.00000 1.91069 A31 1.90195 -0.00000 0.00000 0.00000 0.00000 1.90195 A32 1.89034 -0.00000 0.00000 0.00000 0.00000 1.89034 A33 1.92483 0.00000 0.00000 0.00000 0.00000 1.92484 A34 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A35 1.93109 -0.00000 0.00000 -0.00000 -0.00000 1.93109 A36 1.89620 0.00000 0.00000 0.00000 0.00000 1.89621 A37 1.89602 0.00000 0.00000 -0.00000 -0.00000 1.89602 A38 1.88906 0.00000 0.00000 0.00000 0.00000 1.88906 A39 1.98191 0.00000 0.00000 0.00000 0.00000 1.98191 A40 2.14367 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-0.00000 2.09555 A59 2.09350 -0.00000 0.00000 0.00000 0.00000 2.09350 A60 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A61 2.09355 -0.00000 0.00000 -0.00000 -0.00000 2.09355 A62 2.09944 0.00000 0.00000 0.00000 0.00000 2.09944 A63 2.10897 0.00000 0.00000 -0.00000 -0.00000 2.10897 A64 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A65 2.09117 -0.00000 0.00000 0.00000 0.00000 2.09117 A66 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A67 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A68 2.04165 -0.00000 0.00000 -0.00000 -0.00000 2.04165 A69 2.09506 0.00000 0.00000 -0.00000 -0.00000 2.09506 A70 2.08683 -0.00000 0.00000 -0.00000 -0.00000 2.08683 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A72 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 A73 2.07632 -0.00000 0.00000 -0.00000 -0.00000 2.07632 A74 2.13715 0.00000 0.00000 0.00000 0.00000 2.13715 A75 2.06196 0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A77 2.11973 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-0.00238 D11 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D12 -3.11409 0.00000 0.00000 -0.00000 -0.00000 -3.11409 D13 0.03886 0.00000 0.00000 -0.00000 -0.00000 0.03886 D14 -1.55659 0.00000 0.00000 0.00002 0.00002 -1.55657 D15 2.58038 0.00000 0.00000 0.00002 0.00002 2.58040 D16 0.54177 0.00000 0.00000 0.00002 0.00002 0.54179 D17 1.55216 0.00000 0.00000 0.00002 0.00002 1.55218 D18 -0.59406 0.00000 0.00000 0.00002 0.00002 -0.59403 D19 -2.63266 0.00000 0.00000 0.00002 0.00002 -2.63264 D20 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D21 3.13369 0.00000 0.00000 0.00000 0.00000 3.13369 D22 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D24 0.00203 -0.00000 0.00000 -0.00000 -0.00000 0.00203 D25 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D26 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D27 -3.12397 -0.00000 0.00000 -0.00001 -0.00001 -3.12397 D28 0.01389 0.00000 0.00000 0.00000 0.00000 0.01389 D29 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D30 0.92766 -0.00000 0.00000 0.00001 0.00001 0.92767 D31 3.04235 0.00000 0.00000 0.00001 0.00001 3.04236 D32 -1.12671 0.00000 0.00000 0.00001 0.00001 -1.12670 D33 3.05632 -0.00000 0.00000 0.00001 0.00001 3.05633 D34 -1.11218 0.00000 0.00000 0.00001 0.00001 -1.11217 D35 1.00195 0.00000 0.00000 0.00001 0.00001 1.00196 D36 -1.13999 -0.00000 0.00000 0.00001 0.00001 -1.13998 D37 0.97470 0.00000 0.00000 0.00001 0.00001 0.97471 D38 3.08883 0.00000 0.00000 0.00001 0.00001 3.08884 D39 -1.05738 0.00000 0.00000 0.00000 0.00000 -1.05737 D40 1.07234 0.00000 0.00000 0.00000 0.00000 1.07234 D41 3.13638 0.00000 0.00000 0.00000 0.00000 3.13638 D42 3.11621 0.00000 0.00000 0.00000 0.00000 3.11621 D43 -1.03726 0.00000 0.00000 0.00000 0.00000 -1.03726 D44 1.02678 0.00000 0.00000 0.00000 0.00000 1.02678 D45 1.00880 -0.00000 0.00000 0.00000 0.00000 1.00881 D46 3.13852 0.00000 0.00000 0.00000 0.00000 3.13853 D47 -1.08063 -0.00000 0.00000 0.00000 0.00000 -1.08062 D48 -0.01116 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0.00000 -0.00000 -0.00000 1.34368 D67 0.30226 -0.00000 0.00000 -0.00001 -0.00001 0.30225 D68 -2.86775 0.00000 0.00000 -0.00000 -0.00000 -2.86775 D69 -0.01287 0.00000 0.00000 -0.00000 -0.00000 -0.01287 D70 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13941 D71 3.10378 -0.00000 0.00000 -0.00000 -0.00000 3.10378 D72 -0.02276 -0.00000 0.00000 -0.00000 -0.00000 -0.02277 D73 2.86926 -0.00000 0.00000 -0.00003 -0.00003 2.86923 D74 -0.27349 -0.00000 0.00000 -0.00003 -0.00003 -0.27352 D75 -0.28816 -0.00000 0.00000 -0.00003 -0.00003 -0.28818 D76 2.85228 -0.00000 0.00000 -0.00003 -0.00003 2.85225 D77 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D78 -0.02986 -0.00000 0.00000 -0.00000 -0.00000 -0.02986 D79 -0.01006 0.00000 0.00000 -0.00000 -0.00000 -0.01006 D80 3.11288 -0.00000 0.00000 -0.00000 -0.00000 3.11287 D81 -3.13354 0.00000 0.00000 0.00000 0.00000 -3.13354 D82 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D83 0.00693 0.00000 0.00000 0.00000 0.00000 0.00693 D84 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D85 0.00631 -0.00000 0.00000 0.00000 0.00000 0.00631 D86 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D87 -3.11687 0.00000 0.00000 0.00000 0.00000 -3.11687 D88 0.01531 0.00000 0.00000 0.00000 0.00000 0.01531 D89 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D90 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D91 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D92 -3.13152 0.00000 0.00000 0.00000 0.00000 -3.13152 D93 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D94 0.00343 0.00000 0.00000 0.00000 0.00000 0.00343 D95 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D96 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D97 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D98 -3.13299 -0.00000 0.00000 -0.00000 -0.00000 -3.13299 D99 3.13774 -0.00000 0.00000 -0.00000 -0.00000 3.13774 D100 0.00486 0.00000 0.00000 -0.00000 -0.00000 0.00486 D101 -3.12885 0.00000 0.00000 -0.00000 -0.00000 -3.12885 D102 0.01315 0.00000 0.00000 -0.00000 -0.00000 0.01315 D103 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D104 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D105 -0.01002 -0.00000 0.00000 0.00000 0.00000 -0.01002 D106 3.12930 -0.00000 0.00000 0.00000 0.00000 3.12930 D107 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D109 3.14082 -0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D111 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D112 3.14033 0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D114 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D115 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D116 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D117 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D118 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D119 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D120 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D121 3.13866 0.00000 0.00000 -0.00000 -0.00000 3.13866 D122 -0.00070 -0.00000 0.00000 -0.00000 -0.00000 -0.00070 D123 -0.00358 0.00000 0.00000 -0.00000 -0.00000 -0.00358 D124 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 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 0.000023 0.000004 NO Predicted change in Energy=-1.281598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979010 6.698543 2 9 0 -1.994852 10.816555 2.790161 3 9 0 2.389861 9.347521 -0.042764 4 8 0 1.083863 8.428603 4.478996 5 7 0 1.111216 11.213435 5.091374 6 7 0 2.123747 10.940269 5.942231 7 7 0 2.684200 12.647519 4.567206 8 7 0 -0.489079 7.380159 6.492149 9 7 0 3.766015 4.200577 11.973166 10 6 0 3.039601 11.825023 5.587920 11 6 0 1.462955 12.228920 4.281331 12 6 0 -0.109882 10.438918 5.113596 13 6 0 -0.053385 9.196317 4.181822 14 6 0 -1.352371 8.343988 4.379152 15 6 0 -1.368972 7.118750 3.455541 16 6 0 -1.474969 7.895316 5.809768 17 6 0 -2.183589 7.277627 8.053904 18 6 0 -0.863878 7.030630 7.772013 19 6 0 2.981155 4.682665 11.262832 20 6 0 0.123824 6.434239 8.682000 21 6 0 -0.110423 6.363710 10.063710 22 6 0 0.820138 5.787993 10.913046 23 6 0 2.016447 5.274524 10.390344 24 6 0 2.266064 5.346399 9.012741 25 6 0 1.325713 5.921518 8.172205 26 6 0 0.070947 9.646302 2.730035 27 6 0 1.187497 9.285902 1.973627 28 6 0 1.301718 9.710973 0.658689 29 6 0 0.337333 10.494437 0.043747 30 6 0 -0.781224 10.861125 0.785601 31 6 0 -0.893294 10.436209 2.099750 32 1 0 3.996167 11.881747 6.090242 33 1 0 0.807122 12.628791 3.520627 34 1 0 0.900370 7.982357 5.329518 35 1 0 -2.211013 8.978545 4.143416 36 1 0 -2.733785 7.069904 8.960447 37 1 0 -1.020509 6.777289 10.485576 38 1 0 0.631016 5.740883 11.980037 39 1 0 3.191118 4.949397 8.608502 40 1 0 1.514289 5.970374 7.105658 41 1 0 1.960590 8.673587 2.420558 42 1 0 0.460214 10.807778 -0.986851 43 1 0 -1.568146 11.472150 0.357355 44 1 0 -0.941390 11.088177 4.835034 45 1 0 -0.252759 10.114973 6.145855 46 1 0 -0.488798 6.497078 3.635188 47 1 0 -2.263931 6.518196 3.637240 48 1 0 -1.370861 7.426652 2.407117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926371 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446422 3.885968 5.610342 2.851498 0.000000 6 N 5.936392 5.187842 6.199018 3.087213 1.350480 7 N 7.632552 5.329526 5.677010 4.513104 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383734 9 N 9.349359 12.699856 13.144102 9.012921 10.177780 10 C 7.217040 5.847237 6.185853 4.073118 2.083091 11 C 6.596606 4.021790 5.278201 3.824289 1.345771 12 C 4.088684 3.015638 5.833344 2.422624 1.446184 13 C 4.036794 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715612 3.808966 5.597713 2.963035 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267828 17 C 1.714705 6.345599 9.526643 4.978047 5.926458 18 C 2.543279 6.358552 8.776419 4.073326 5.346277 19 C 8.189045 11.583238 12.244469 7.978234 9.177937 20 C 3.982949 7.642463 9.473312 4.750201 6.058733 21 C 4.699424 8.734038 10.830298 6.072820 7.052401 22 C 6.073968 9.959512 11.626007 6.959841 7.963166 23 C 6.764814 10.225821 11.206181 6.764760 8.010568 24 C 6.297194 9.316572 9.900832 5.608247 7.150728 25 C 4.981851 7.997121 8.964130 4.470320 6.127145 26 C 5.267683 2.375002 3.626988 2.359587 3.018938 27 C 6.424918 3.624495 2.348469 2.650014 3.666271 28 C 7.595265 4.078340 1.344689 4.035675 4.684269 29 C 7.843590 3.617407 2.352822 4.949385 5.156975 30 C 6.931104 2.343744 3.610120 4.799674 4.716474 31 C 5.610745 1.354533 4.068748 3.687877 3.684013 32 H 8.004072 6.922245 6.827611 4.796023 3.125272 33 H 6.778771 3.415968 5.096032 4.317016 2.136106 34 H 4.101052 4.781560 5.739657 0.977851 3.246695 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256435 10.606465 6.041846 6.850008 37 H 4.423625 8.745538 11.361455 6.575274 7.302127 38 H 6.770361 10.821805 12.674743 7.980886 8.810965 39 H 7.122468 9.755559 9.738065 5.796398 7.478927 40 H 4.926278 7.377198 7.954350 3.623191 5.631118 41 H 6.561191 4.513805 2.589675 2.250740 3.782264 42 H 8.877062 4.504802 2.597535 5.993737 6.126432 43 H 7.373268 2.555470 4.509985 5.769250 5.445810 44 H 4.151664 2.316261 6.157923 3.361807 2.072339 45 H 3.496622 3.845489 6.772845 2.721915 2.044254 46 H 4.208795 4.651897 5.471657 2.629841 5.188887 47 H 3.463763 4.389286 6.573073 3.945368 5.962499 48 H 4.611298 3.468073 4.882078 3.364856 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450130 6.443616 0.000000 9 N 9.191990 11.285805 7.632634 0.000000 10 C 1.321785 1.358185 5.746828 9.971521 0.000000 11 C 2.203600 1.322266 5.675266 11.354413 2.087132 12 C 2.434560 3.603242 3.376419 10.049536 3.473545 13 C 3.298532 4.421955 2.970837 10.012506 4.295785 14 C 4.611647 5.903359 2.477700 10.051606 5.733075 15 C 5.743407 6.944875 3.172307 10.365026 6.792022 16 C 4.715935 6.436309 1.304995 8.894183 5.989420 17 C 6.035499 8.042895 2.306719 7.760582 7.351299 18 C 5.249693 7.376251 1.378657 6.862565 6.556952 19 C 8.258423 10.409538 6.486787 1.163181 9.122572 20 C 5.640065 7.879841 2.462896 5.393198 6.865540 21 C 6.551564 8.803847 3.732639 4.832384 7.731836 22 C 7.276974 9.528773 4.877845 3.510262 8.350372 23 C 7.204019 9.418911 5.089920 2.592233 8.186523 24 C 6.382764 8.558269 4.252103 3.510965 7.368876 25 C 5.549550 7.751167 2.871183 4.833634 6.668381 26 C 4.025734 4.383103 4.427475 11.346582 4.661249 27 C 4.400376 4.501915 5.182645 11.510868 4.789628 28 C 5.486594 5.080458 6.532144 12.823986 5.637975 29 C 6.179171 5.532199 7.208577 13.916881 6.309562 30 C 5.919117 5.431473 6.690827 13.791370 6.212091 31 C 4.911341 4.876135 5.366191 12.572852 5.437260 32 H 2.101011 2.151116 6.367359 9.677921 1.081925 33 H 3.232455 2.149209 6.169134 12.297774 3.147015 34 H 3.259035 5.052415 1.909168 8.164058 4.405583 35 H 5.086672 6.132216 3.322114 10.948005 6.144752 36 H 6.905430 8.931121 3.350740 7.717313 8.204699 37 H 6.918001 9.122038 4.073491 5.635884 8.121032 38 H 8.106600 10.337662 5.835987 3.492965 9.147525 39 H 6.643706 8.709197 4.891973 3.494596 7.511398 40 H 5.140512 7.238556 2.525345 5.647574 6.237549 41 H 4.191259 4.574259 4.924600 10.701388 4.596520 42 H 7.127206 6.259257 8.281617 14.917958 7.135519 43 H 6.715937 6.098097 7.452817 14.705649 6.979589 44 H 3.262334 3.955778 4.086566 10.979601 4.118018 45 H 2.523956 4.187081 2.766763 9.224326 3.751693 46 H 5.647104 6.983158 2.990328 9.638425 6.682048 47 H 6.642246 7.932051 3.470387 10.546055 7.752098 48 H 6.087267 6.954636 4.179376 11.327151 6.993951 11 12 13 14 15 11 C 0.000000 12 C 2.524002 0.000000 13 C 3.392030 1.554173 0.000000 14 C 4.798784 2.543997 1.566132 0.000000 15 C 5.900473 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969516 2.522640 1.504326 2.481265 17 C 7.214214 4.789513 4.817900 3.915590 4.672663 18 C 6.679912 4.387723 4.270430 3.670836 4.346816 19 C 10.391932 8.972294 8.928729 8.920189 9.263472 20 C 7.398478 5.368945 5.283188 4.933638 5.478400 21 C 8.385231 6.411782 6.528669 6.146392 6.769189 22 C 9.267060 7.491973 7.595334 7.344704 7.885271 23 C 9.273080 7.683509 7.629575 7.543539 7.934339 24 C 8.390490 6.839752 6.598447 6.599148 6.872932 25 C 7.412223 5.641181 5.343162 5.237150 5.562518 26 C 3.318753 2.518393 1.525001 2.538000 2.998040 27 C 3.750031 3.587763 2.534549 3.622800 3.664445 28 C 4.414701 4.729557 3.809677 4.770187 4.655598 29 C 4.715144 5.089838 4.354474 5.125941 5.093828 30 C 4.373481 4.400057 3.851707 4.424454 4.634587 31 C 3.677638 3.114002 2.564722 3.127909 3.615242 32 H 3.132067 4.460407 5.220390 6.637049 7.642808 33 H 1.081057 2.859019 3.599934 4.874424 5.924540 34 H 4.410044 2.664943 1.923682 2.471601 3.067168 35 H 4.907342 2.736547 2.168930 1.093389 2.154307 36 H 8.131556 5.747468 5.877196 4.951753 5.671780 37 H 8.624415 6.564674 6.820876 6.312930 7.046943 38 H 10.102317 8.352752 8.556903 8.275471 8.863718 39 H 8.643055 7.296973 6.939642 7.074881 7.214813 40 H 6.866502 5.155010 4.627432 4.613633 4.791170 41 H 4.043576 3.828276 2.726058 3.862698 3.817682 42 H 5.547871 6.138120 5.438361 6.176546 6.057202 43 H 5.015762 5.080938 4.701113 5.099687 5.347010 44 H 2.718227 1.091119 2.189606 2.811994 4.224000 45 H 3.299833 1.091289 2.177408 2.732540 4.178645 46 H 6.089405 4.226981 2.788241 2.170327 1.092454 47 H 6.849592 4.710798 3.515027 2.171380 1.092991 48 H 5.882599 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229690 1.371898 0.000000 19 C 7.740418 6.611023 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230018 0.000000 21 C 4.722693 3.028627 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206888 4.270345 1.429053 2.800965 24 C 5.545390 4.944534 3.764649 2.452510 2.425280 25 C 4.161828 3.764070 2.486884 3.718497 1.402609 26 C 3.865302 6.247970 5.756490 10.291532 6.763581 27 C 4.872210 7.236515 6.551005 10.521233 7.366522 28 C 6.127007 8.529814 7.904013 11.855473 8.746309 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875334 8.224129 7.968028 12.731898 9.097777 31 C 4.534172 6.862467 6.616147 11.492463 7.770219 32 H 6.775222 7.952564 7.069776 8.922596 7.168514 33 H 5.731831 7.624297 7.225367 11.305267 8.091918 34 H 2.424964 4.174892 3.159769 7.100835 3.773437 35 H 2.119404 4.264480 4.333112 9.803024 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829048 2.741555 2.729861 4.583109 2.163347 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187384 5.883511 4.634031 2.675948 3.408586 40 H 3.784230 4.035143 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270167 9.754734 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786902 8.671807 13.628011 9.876387 44 H 3.380706 5.140474 5.009545 9.886027 6.131310 45 H 2.556096 3.926740 3.539919 8.133365 4.485716 46 H 2.767021 4.796522 4.187922 8.574009 5.084247 47 H 2.690502 4.482199 4.395349 9.435558 5.581938 48 H 3.436352 5.706919 5.403330 10.241738 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036858 9.077968 9.032040 7.923389 6.713096 27 C 8.699037 9.606432 9.360526 8.138312 7.054116 28 C 10.082297 10.989701 10.719050 9.474685 8.415073 29 C 10.847260 11.854340 11.709782 10.519751 9.378716 30 C 10.332474 11.439675 11.458105 10.362625 9.132405 31 C 8.979020 10.110190 10.190365 9.147522 7.885502 32 H 7.943630 8.395263 8.128073 7.365123 6.854941 33 H 9.105221 10.071968 10.136110 9.237156 8.178852 34 H 5.104341 5.999788 5.847218 4.730701 3.536785 35 H 6.804390 8.074366 8.403291 7.546326 6.171303 36 H 2.932222 4.252800 5.275671 5.288828 4.291811 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248782 9.041551 8.664540 7.390560 6.407683 42 H 11.924356 12.920346 12.746738 11.536013 10.416954 43 H 11.065010 12.224408 12.325614 11.275713 10.012782 44 H 7.095784 8.254524 8.567896 7.791599 6.555214 45 H 5.426032 6.526866 6.826048 6.107603 4.917594 46 H 6.441029 7.428549 7.307738 6.150725 4.920188 47 H 6.779453 7.936123 8.091526 7.126709 5.814420 48 H 7.832111 8.935128 8.935179 7.822336 6.540121 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629880 5.619035 6.440037 7.202208 7.211404 33 H 3.172102 3.703080 4.116913 4.106685 3.623238 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106498 36 H 7.302217 8.312807 9.601027 10.033281 9.220301 37 H 8.340919 9.144491 10.515082 11.166590 10.527321 38 H 10.056267 10.630384 12.016005 12.851364 12.390589 39 H 8.145720 8.175656 9.457376 10.594649 10.579500 40 H 5.894214 6.118600 7.456586 8.468941 8.314562 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744968 3.995998 4.936606 4.994406 4.058954 45 H 3.462985 4.491011 5.717395 6.142306 5.437677 46 H 3.324188 3.653531 4.732294 5.436894 5.220207 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926551 4.232583 3.843513 31 32 33 34 35 31 C 0.000000 32 H 6.474599 0.000000 33 H 3.117326 4.163051 0.000000 34 H 4.435089 5.036656 4.986996 0.000000 35 H 2.835091 7.123749 4.777165 3.475619 0.000000 36 H 7.860572 8.756950 8.545811 5.217595 5.207686 37 H 9.150189 8.398899 9.278514 5.632664 6.818051 38 H 11.044894 9.150090 10.910358 7.023259 8.942718 39 H 9.442001 7.419381 9.515408 5.019772 8.084185 40 H 7.127359 6.491157 7.595199 2.753116 5.630438 41 H 3.369629 5.282276 4.264302 3.172367 4.523660 42 H 3.390745 7.983834 4.873786 6.933488 6.066398 43 H 2.136478 7.999709 4.121409 6.557029 4.578821 44 H 2.812322 5.156042 2.675528 3.644545 2.557504 45 H 4.109068 4.601951 3.786086 2.558156 3.022580 46 H 4.247109 7.425420 6.268208 2.646998 3.063004 47 H 4.426437 8.600798 6.839908 3.875613 2.512435 48 H 3.062676 7.887856 5.748545 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312348 0.000000 38 H 4.712335 2.456641 0.000000 39 H 6.302769 4.960081 4.306718 0.000000 40 H 4.763962 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804966 10.087228 7.326285 5.427403 42 H 11.096038 12.249652 13.922743 11.569324 9.486846 43 H 9.734047 11.176873 13.144218 11.544623 9.236370 44 H 6.031437 7.107647 9.061848 8.306703 6.113755 45 H 4.832170 5.528359 7.345162 6.678929 4.606667 46 H 5.807451 6.876704 8.453539 6.377379 4.041527 47 H 5.372307 6.965123 8.864942 7.545339 5.158002 48 H 6.703056 8.112084 9.924219 8.087374 5.702729 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481230 5.994786 4.537605 0.000000 45 H 4.566656 7.201653 6.089245 1.771889 0.000000 46 H 3.494570 6.391088 6.054793 4.766829 4.410026 47 H 4.896182 6.870495 5.981924 4.905971 4.824393 48 H 3.557189 5.128730 4.539438 4.414294 4.738711 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845328400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000025 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2040 89. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2127 321. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000043 0.000000647 0.000000209 2 9 0.000000375 0.000001027 0.000000658 3 9 -0.000000335 0.000000408 -0.000000083 4 8 -0.000000135 -0.000000080 0.000000097 5 7 0.000000704 -0.000000070 0.000000536 6 7 0.000000581 -0.000000540 0.000000066 7 7 0.000001050 -0.000000366 0.000000511 8 7 -0.000000177 0.000000050 -0.000000079 9 7 -0.000000377 -0.000002022 -0.000001049 10 6 0.000000866 -0.000000705 0.000000359 11 6 0.000000765 -0.000000269 0.000000376 12 6 0.000000424 0.000000237 0.000000419 13 6 -0.000000011 0.000000235 0.000000113 14 6 -0.000000132 0.000000670 0.000000135 15 6 -0.000000582 0.000000778 -0.000000109 16 6 -0.000000152 0.000000455 0.000000100 17 6 -0.000000049 0.000000164 0.000000117 18 6 -0.000000127 -0.000000084 -0.000000220 19 6 -0.000000575 -0.000001554 -0.000001107 20 6 -0.000000204 -0.000000509 -0.000000366 21 6 -0.000000049 -0.000000711 -0.000000223 22 6 -0.000000074 -0.000001099 -0.000000516 23 6 -0.000000246 -0.000001307 -0.000000744 24 6 -0.000000403 -0.000001126 -0.000000590 25 6 -0.000000356 -0.000000710 -0.000000547 26 6 -0.000000049 0.000000563 0.000000143 27 6 -0.000000202 0.000000402 0.000000061 28 6 -0.000000179 0.000000570 0.000000108 29 6 -0.000000073 0.000000921 0.000000313 30 6 0.000000080 0.000001099 0.000000542 31 6 0.000000166 0.000000848 0.000000515 32 1 0.000000931 -0.000001030 0.000000215 33 1 0.000000856 0.000000220 0.000000640 34 1 -0.000000161 -0.000000054 -0.000000240 35 1 -0.000000001 0.000000867 0.000000338 36 1 -0.000000043 0.000000189 0.000000070 37 1 0.000000060 -0.000000536 -0.000000158 38 1 -0.000000047 -0.000001201 -0.000000539 39 1 -0.000000606 -0.000001242 -0.000000916 40 1 -0.000000468 -0.000000577 -0.000000556 41 1 -0.000000293 0.000000121 -0.000000165 42 1 -0.000000089 0.000001085 0.000000358 43 1 0.000000226 0.000001368 0.000000690 44 1 0.000000595 0.000000430 0.000000584 45 1 0.000000475 -0.000000001 0.000000287 46 1 -0.000000710 0.000000518 -0.000000262 47 1 -0.000000694 0.000000982 -0.000000076 48 1 -0.000000598 0.000000940 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002022 RMS 0.000000586 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 0.000000045 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= 2.14D-11 DEPred=-1.28D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-3.45719799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726748D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 -0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 -0.00000 1.85631 A3 1.91336 0.00000 0.00000 0.00000 0.00000 1.91336 A4 2.11187 -0.00000 0.00000 -0.00000 -0.00000 2.11186 A5 2.25758 0.00000 0.00000 0.00000 0.00000 2.25758 A6 1.78771 0.00000 0.00000 0.00000 0.00000 1.78771 A7 1.78488 -0.00000 0.00000 0.00000 0.00000 1.78488 A8 1.96073 0.00000 0.00000 0.00000 0.00000 1.96073 A9 2.01030 -0.00000 0.00000 -0.00000 -0.00000 2.01030 A10 2.12146 0.00000 0.00000 0.00000 0.00000 2.12146 A11 2.15140 0.00000 0.00000 0.00000 0.00000 2.15140 A12 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A13 2.14611 0.00000 0.00000 0.00000 0.00000 2.14611 A14 2.20849 -0.00000 0.00000 0.00000 0.00000 2.20849 A15 1.96957 -0.00000 0.00000 -0.00000 -0.00000 1.96957 A16 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A17 1.85882 0.00000 0.00000 -0.00000 -0.00000 1.85882 A18 1.92879 -0.00000 0.00000 0.00000 0.00000 1.92879 A19 1.91190 0.00000 0.00000 -0.00000 -0.00000 1.91190 A20 1.89479 0.00000 0.00000 0.00000 0.00000 1.89479 A21 1.91744 -0.00000 0.00000 -0.00000 -0.00000 1.91744 A22 1.92581 -0.00000 0.00000 0.00000 0.00000 1.92581 A23 1.87216 0.00000 0.00000 0.00000 0.00000 1.87216 A24 1.90650 0.00000 0.00000 0.00000 0.00000 1.90650 A25 1.91537 -0.00000 0.00000 -0.00000 -0.00000 1.91537 A26 1.92640 -0.00000 0.00000 -0.00000 -0.00000 1.92640 A27 1.94732 -0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A29 1.88424 0.00000 0.00000 -0.00000 -0.00000 1.88424 A30 1.91069 -0.00000 0.00000 -0.00000 -0.00000 1.91069 A31 1.90195 -0.00000 0.00000 -0.00000 -0.00000 1.90195 A32 1.89034 0.00000 0.00000 -0.00000 -0.00000 1.89034 A33 1.92484 0.00000 0.00000 -0.00000 -0.00000 1.92483 A34 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A35 1.93109 0.00000 0.00000 0.00000 0.00000 1.93109 A36 1.89621 -0.00000 0.00000 -0.00000 -0.00000 1.89620 A37 1.89602 -0.00000 0.00000 0.00000 0.00000 1.89602 A38 1.88906 -0.00000 0.00000 -0.00000 -0.00000 1.88906 A39 1.98191 -0.00000 0.00000 -0.00000 -0.00000 1.98191 A40 2.14367 0.00000 0.00000 -0.00000 -0.00000 2.14367 A41 2.15729 0.00000 0.00000 0.00000 0.00000 2.15729 A42 1.92820 -0.00000 0.00000 0.00000 0.00000 1.92820 A43 2.10551 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A44 2.24921 0.00000 0.00000 0.00000 0.00000 2.24921 A45 1.98955 -0.00000 0.00000 -0.00000 -0.00000 1.98955 A46 2.08870 0.00000 0.00000 0.00000 0.00000 2.08870 A47 2.20484 -0.00000 0.00000 0.00000 0.00000 2.20484 A48 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A49 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A50 2.07438 -0.00000 0.00000 -0.00000 -0.00000 2.07438 A51 2.10890 -0.00000 0.00000 0.00000 0.00000 2.10890 A52 2.09869 0.00000 0.00000 0.00000 0.00000 2.09869 A53 2.07545 0.00000 0.00000 -0.00000 -0.00000 2.07545 A54 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A55 2.09912 -0.00000 0.00000 -0.00000 -0.00000 2.09912 A56 2.09362 0.00000 0.00000 0.00000 0.00000 2.09362 A57 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A58 2.09555 -0.00000 0.00000 0.00000 0.00000 2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 0.00000 0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 -0.00000 -0.00000 2.11973 A78 2.08272 -0.00000 0.00000 -0.00000 -0.00000 2.08272 A79 2.11917 -0.00000 0.00000 -0.00000 -0.00000 2.11917 A80 2.08129 0.00000 0.00000 0.00000 0.00000 2.08129 A81 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A82 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 A83 2.14782 0.00000 0.00000 0.00000 0.00000 2.14782 A84 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 A85 3.14207 -0.00000 0.00000 -0.00000 -0.00000 3.14207 D1 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D2 3.11677 -0.00000 0.00000 -0.00001 -0.00001 3.11677 D3 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D4 -3.11235 0.00000 0.00000 -0.00000 -0.00000 -3.11235 D5 1.27958 0.00000 0.00000 0.00000 0.00000 1.27958 D6 -0.82347 -0.00000 0.00000 0.00000 0.00000 -0.82347 D7 -2.92257 0.00000 0.00000 0.00000 0.00000 -2.92257 D8 0.00156 0.00000 0.00000 0.00000 0.00000 0.00156 D9 3.11619 0.00000 0.00000 -0.00000 -0.00000 3.11619 D10 -0.00238 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D11 -3.13262 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0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.272631D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965427 7.979012 6.698545 2 9 0 -1.994854 10.816558 2.790160 3 9 0 2.389848 9.347510 -0.042773 4 8 0 1.083860 8.428610 4.478996 5 7 0 1.111222 11.213433 5.091374 6 7 0 2.123735 10.940274 5.942254 7 7 0 2.684230 12.647492 4.567207 8 7 0 -0.489078 7.380168 6.492153 9 7 0 3.766020 4.200581 11.973165 10 6 0 3.039604 11.825013 5.587944 11 6 0 1.462987 12.228898 4.281317 12 6 0 -0.109882 10.438927 5.113590 13 6 0 -0.053388 9.196322 4.181820 14 6 0 -1.352373 8.343995 4.379155 15 6 0 -1.368979 7.118755 3.455545 16 6 0 -1.474969 7.895324 5.809772 17 6 0 -2.183589 7.277626 8.053904 18 6 0 -0.863877 7.030633 7.772015 19 6 0 2.981159 4.682669 11.262831 20 6 0 0.123825 6.434242 8.682001 21 6 0 -0.110437 6.363678 10.063707 22 6 0 0.820124 5.787961 10.913042 23 6 0 2.016451 5.274527 10.390344 24 6 0 2.266083 5.346436 9.012746 25 6 0 1.325731 5.921555 8.172210 26 6 0 0.070942 9.646302 2.730032 27 6 0 1.187489 9.285899 1.973621 28 6 0 1.301708 9.710966 0.658682 29 6 0 0.337322 10.494430 0.043740 30 6 0 -0.781232 10.861122 0.785597 31 6 0 -0.893298 10.436209 2.099747 32 1 0 3.996161 11.881739 6.090283 33 1 0 0.807172 12.628759 3.520592 34 1 0 0.900367 7.982366 5.329520 35 1 0 -2.211015 8.978552 4.143420 36 1 0 -2.733787 7.069901 8.960447 37 1 0 -1.020538 6.777227 10.485571 38 1 0 0.630990 5.740823 11.980029 39 1 0 3.191150 4.949462 8.608509 40 1 0 1.514319 5.970436 7.105667 41 1 0 1.960583 8.673584 2.420552 42 1 0 0.460201 10.807768 -0.986858 43 1 0 -1.568154 11.472147 0.357351 44 1 0 -0.941384 11.088191 4.835021 45 1 0 -0.252768 10.114985 6.145849 46 1 0 -0.488805 6.497082 3.635190 47 1 0 -2.263938 6.518203 3.637247 48 1 0 -1.370870 7.426656 2.407121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926374 0.000000 3 F 8.717633 5.423027 0.000000 4 O 4.639533 4.246522 4.795454 0.000000 5 N 5.446425 3.885975 5.610349 2.851490 0.000000 6 N 5.936381 5.187849 6.199053 3.087219 1.350480 7 N 7.632557 5.329544 5.677010 4.513084 2.192174 8 N 2.556075 5.270758 7.407017 2.761551 4.383727 9 N 9.349360 12.699858 13.144105 9.012922 10.177774 10 C 7.217033 5.847251 6.185885 4.073113 2.083091 11 C 6.596618 4.021805 5.278183 3.824265 1.345771 12 C 4.088692 3.015634 5.833346 2.422624 1.446184 13 C 4.036797 2.886377 4.882565 1.403933 2.500468 14 C 2.848636 3.008531 5.879176 2.439746 3.848406 15 C 3.715607 3.808964 5.597710 2.963038 5.059023 16 C 1.737351 4.233431 7.162257 2.933081 4.267824 17 C 1.714705 6.345602 9.526643 4.978048 5.926462 18 C 2.543279 6.358554 8.776420 4.073327 5.346276 19 C 8.189046 11.583240 12.244471 7.978235 9.177932 20 C 3.982950 7.642466 9.473313 4.750202 6.058731 21 C 4.699424 8.734051 10.830310 6.072831 7.052423 22 C 6.073968 9.959523 11.626018 6.959851 7.963184 23 C 6.764815 10.225824 11.206183 6.764761 8.010564 24 C 6.297196 9.316566 9.900825 5.608238 7.150700 25 C 4.981853 7.997112 8.964121 4.470308 6.127115 26 C 5.267684 2.375001 3.626988 2.359588 3.018943 27 C 6.424918 3.624495 2.348469 2.650016 3.666277 28 C 7.595265 4.078340 1.344689 4.035677 4.684277 29 C 7.843590 3.617407 2.352822 4.949387 5.156985 30 C 6.931106 2.343744 3.610120 4.799675 4.716484 31 C 5.610747 1.354533 4.068748 3.687877 3.684021 32 H 8.004059 6.922260 6.827659 4.796023 3.125272 33 H 6.778794 3.415985 5.095982 4.316984 2.136106 34 H 4.101050 4.781558 5.739660 0.977851 3.246685 35 H 2.845503 2.292663 6.231234 3.357268 4.114677 36 H 2.448742 7.256439 10.606465 6.041847 6.850013 37 H 4.423624 8.745561 11.361475 6.575294 7.302170 38 H 6.770360 10.821822 12.674760 7.980901 8.810996 39 H 7.122470 9.755544 9.738049 5.796380 7.478882 40 H 4.926281 7.377180 7.954330 3.623163 5.631064 41 H 6.561191 4.513804 2.589675 2.250744 3.782267 42 H 8.877062 4.504802 2.597535 5.993740 6.126443 43 H 7.373270 2.555470 4.509985 5.769251 5.445820 44 H 4.151682 2.316256 6.157918 3.361806 2.072340 45 H 3.496624 3.845480 6.772848 2.721917 2.044253 46 H 4.208790 4.651895 5.471654 2.629845 5.188884 47 H 3.463754 4.389285 6.573070 3.945371 5.962497 48 H 4.611294 3.468071 4.882076 3.364860 5.263619 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450117 6.443601 0.000000 9 N 9.191977 11.285778 7.632635 0.000000 10 C 1.321785 1.358185 5.746811 9.971494 0.000000 11 C 2.203600 1.322266 5.675256 11.354398 2.087132 12 C 2.434559 3.603242 3.376423 10.049544 3.473545 13 C 3.298539 4.421950 2.970838 10.012510 4.295788 14 C 4.611645 5.903356 2.477701 10.051607 5.733073 15 C 5.743412 6.944870 3.172309 10.365027 6.792024 16 C 4.715924 6.436303 1.304995 8.894184 5.989410 17 C 6.035487 8.042896 2.306719 7.760583 7.351288 18 C 5.249680 7.376243 1.378657 6.862566 6.556936 19 C 8.258410 10.409513 6.486788 1.163181 9.122546 20 C 5.640051 7.879827 2.462897 5.393198 6.865521 21 C 6.551574 8.803862 3.732643 4.832384 7.731843 22 C 7.276982 9.528781 4.877848 3.510261 8.350375 23 C 7.204006 9.418889 5.089921 2.592233 8.186498 24 C 6.382727 8.558217 4.252101 3.510965 7.368824 25 C 5.549510 7.751116 2.871180 4.833634 6.668329 26 C 4.025754 4.383106 4.427476 11.346585 4.661265 27 C 4.400405 4.501913 5.182645 11.510871 4.789651 28 C 5.486626 5.080464 6.532144 12.823989 5.638005 29 C 6.179200 5.532214 7.208577 13.916884 6.309593 30 C 5.919140 5.431493 6.690828 13.791373 6.212118 31 C 4.911358 4.876149 5.366192 12.572855 5.437280 32 H 2.101011 2.151116 6.367339 9.677884 1.081925 33 H 3.232455 2.149209 6.169129 12.297762 3.147015 34 H 3.259032 5.052394 1.909166 8.164061 4.405571 35 H 5.086670 6.132220 3.322114 10.948007 6.144753 36 H 6.905417 8.931124 3.350740 7.717315 8.204688 37 H 6.918030 9.122080 4.073497 5.635882 8.121062 38 H 8.106621 10.337688 5.835991 3.492965 9.147543 39 H 6.643653 8.709119 4.891970 3.494597 7.511324 40 H 5.140448 7.238476 2.525339 5.647573 6.237471 41 H 4.191288 4.574247 4.924601 10.701391 4.596539 42 H 7.127237 6.259275 8.281617 14.917961 7.135554 43 H 6.715957 6.098121 7.452817 14.705652 6.979617 44 H 3.262330 3.955783 4.086576 10.979614 4.118018 45 H 2.523949 4.187081 2.766766 9.224339 3.751688 46 H 5.647111 6.983147 2.990330 9.638427 6.682048 47 H 6.642247 7.932047 3.470389 10.546055 7.752097 48 H 6.087278 6.954634 4.179378 11.327153 6.993959 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392021 1.554173 0.000000 14 C 4.798780 2.543996 1.566131 0.000000 15 C 5.900465 3.918925 2.564086 1.534452 0.000000 16 C 5.454137 2.969519 2.522641 1.504327 2.481264 17 C 7.214224 4.789523 4.817903 3.915590 4.672658 18 C 6.679912 4.387732 4.270433 3.670837 4.346815 19 C 10.391918 8.972302 8.928732 8.920191 9.263473 20 C 7.398473 5.368955 5.283192 4.933639 5.478399 21 C 8.385255 6.411810 6.528685 6.146396 6.769185 22 C 9.267077 7.491998 7.595347 7.344708 7.885268 23 C 9.273069 7.683518 7.629579 7.543540 7.934340 24 C 8.390450 6.839743 6.598440 6.599147 6.872937 25 C 7.412184 5.641169 5.343153 5.237148 5.562524 26 C 3.318746 2.518393 1.525001 2.537999 2.998039 27 C 3.750013 3.587764 2.534549 3.622800 3.664443 28 C 4.414688 4.729558 3.809677 4.770186 4.655595 29 C 4.715141 5.089838 4.354474 5.125940 5.093825 30 C 4.373487 4.400055 3.851707 4.424454 4.634585 31 C 3.677643 3.114000 2.564722 3.127909 3.615240 32 H 3.132068 4.460406 5.220396 6.637048 7.642812 33 H 1.081057 2.859020 3.599918 4.874420 5.924526 34 H 4.410022 2.664942 1.923682 2.471600 3.067170 35 H 4.907346 2.736545 2.168929 1.093389 2.154307 36 H 8.131569 5.747479 5.877200 4.951752 5.671774 37 H 8.624464 6.564717 6.820900 6.312939 7.046937 38 H 10.102351 8.352787 8.556922 8.275477 8.863712 39 H 8.642993 7.296951 6.939627 7.074877 7.214821 40 H 6.866435 5.154979 4.627410 4.613628 4.791182 41 H 4.043551 3.828279 2.726059 3.862697 3.817680 42 H 5.547870 6.138120 5.438361 6.176545 6.057200 43 H 5.015774 5.080936 4.701112 5.099686 5.347008 44 H 2.718235 1.091119 2.189607 2.811999 4.224004 45 H 3.299836 1.091289 2.177407 2.732535 4.178643 46 H 6.089391 4.226983 2.788241 2.170327 1.092454 47 H 6.849586 4.710798 3.515027 2.171380 1.092991 48 H 5.882592 4.241326 2.831437 2.175034 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371899 0.000000 19 C 7.740419 6.611023 5.699389 0.000000 20 C 3.597305 2.535737 1.469460 4.230018 0.000000 21 C 4.722696 3.028624 2.502869 3.717749 1.403200 22 C 5.979281 4.406366 3.774407 2.452365 2.424883 23 C 6.327736 5.206889 4.270345 1.429052 2.800966 24 C 5.545390 4.944538 3.764650 2.452510 2.425280 25 C 4.161827 3.764074 2.486885 3.718497 1.402609 26 C 3.865302 6.247973 5.756492 10.291534 6.763584 27 C 4.872210 7.236517 6.551007 10.521235 7.366525 28 C 6.127007 8.529815 7.904014 11.855475 8.746312 29 C 6.579275 8.992528 8.553771 12.908696 9.547264 30 C 5.875335 8.224132 7.968030 12.731901 9.097779 31 C 4.534172 6.862470 6.616149 11.492465 7.770222 32 H 6.775208 7.952545 7.069753 8.922561 7.168487 33 H 5.731834 7.624316 7.225373 11.305257 8.091919 34 H 2.424962 4.174891 3.159768 7.100837 3.773438 35 H 2.119404 4.264480 4.333113 9.803025 5.702956 36 H 3.491805 1.080595 2.215959 6.607606 2.940670 37 H 4.829053 2.741549 2.729862 4.583108 2.163347 38 H 6.866514 5.069327 4.648185 2.675324 3.408084 39 H 6.187383 5.883515 4.634031 2.675948 3.408586 40 H 3.784228 4.035148 2.687723 4.592601 2.152538 41 H 4.888304 7.131446 6.270169 9.754736 6.898846 42 H 7.643389 10.059171 9.630046 13.925766 10.617331 43 H 6.521597 8.786905 8.671810 13.628013 9.876389 44 H 3.380717 5.140495 5.009562 9.886040 6.131326 45 H 2.556095 3.926749 3.539929 8.133379 4.485729 46 H 2.767021 4.796517 4.187920 8.574010 5.084246 47 H 2.690501 4.482191 4.395345 9.435558 5.581935 48 H 3.436352 5.706916 5.403329 10.241739 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415742 2.790277 2.411609 1.386190 0.000000 26 C 8.036872 9.077980 9.032043 7.923382 6.713088 27 C 8.699050 9.606444 9.360529 8.138305 7.054107 28 C 10.082310 10.989713 10.719052 9.474677 8.415065 29 C 10.847273 11.854352 11.709785 10.519744 9.378708 30 C 10.332487 11.439687 11.458108 10.362619 9.132397 31 C 8.979033 10.110203 10.190368 9.147515 7.885493 32 H 7.943629 8.395257 8.128039 7.365062 6.854882 33 H 9.105251 10.071991 10.136103 9.237121 8.178817 34 H 5.104352 5.999798 5.847220 4.730694 3.536774 35 H 6.804395 8.074371 8.403293 7.546324 6.171301 36 H 2.932217 4.252797 5.275674 5.288834 4.291818 37 H 1.085023 2.132936 3.389760 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874895 39 H 3.875317 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874443 3.394927 2.142773 1.084191 41 H 8.248794 9.041563 8.664542 7.390552 6.407673 42 H 11.924368 12.920358 12.746741 11.536006 10.416946 43 H 11.065023 12.224420 12.325617 11.275707 10.012775 44 H 7.095819 8.254555 8.567910 7.791596 6.555209 45 H 5.426065 6.526896 6.826062 6.107599 4.917587 46 H 6.441024 7.428545 7.307739 6.150732 4.920196 47 H 6.779442 7.936113 8.091525 7.126718 5.814431 48 H 7.832108 8.935126 8.935181 7.822341 6.540125 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629902 5.619067 6.440078 7.202250 7.211437 33 H 3.172077 3.703036 4.116869 4.106656 3.623226 34 H 3.195929 3.611605 4.996584 5.879366 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302220 8.312808 9.601028 10.033283 9.220303 37 H 8.340942 9.144512 10.515103 11.166611 10.527343 38 H 10.056285 10.630402 12.016022 12.851382 12.390607 39 H 8.145704 8.175639 9.457360 10.594634 10.579485 40 H 5.894193 6.118578 7.456566 8.468922 8.314544 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744964 3.995994 4.936600 4.994398 4.058946 45 H 3.462984 4.491014 5.717396 6.142305 5.437674 46 H 3.324186 3.653529 4.732292 5.436891 5.220205 47 H 4.007457 4.726536 5.637323 5.957367 5.402895 48 H 2.666445 3.192164 3.926549 4.232580 3.843511 31 32 33 34 35 31 C 0.000000 32 H 6.474623 0.000000 33 H 3.117319 4.163052 0.000000 34 H 4.435089 5.036646 4.986970 0.000000 35 H 2.835091 7.123748 4.777172 3.475617 0.000000 36 H 7.860574 8.756930 8.545836 5.217595 5.207685 37 H 9.150212 8.398920 9.278571 5.632682 6.818061 38 H 11.044912 9.150100 10.910397 7.023272 8.942725 39 H 9.441986 7.419297 9.515349 5.019758 8.084180 40 H 7.127340 6.491074 7.595135 2.753089 5.630433 41 H 3.369629 5.282306 4.264254 3.172370 4.523660 42 H 3.390745 7.983880 4.873757 6.933489 6.066398 43 H 2.136478 7.999742 4.121410 6.557029 4.578821 44 H 2.812315 5.156040 2.675542 3.644547 2.557508 45 H 4.109064 4.601945 3.786093 2.558159 3.022571 46 H 4.247107 7.425424 6.268186 2.647002 3.063004 47 H 4.426436 8.600798 6.839899 3.875614 2.512435 48 H 3.062673 7.887868 5.748528 3.742693 2.475674 36 37 38 39 40 36 H 0.000000 37 H 2.312333 0.000000 38 H 4.712329 2.456640 0.000000 39 H 6.302777 4.960081 4.306718 0.000000 40 H 4.763972 4.301182 4.959073 2.472385 0.000000 41 H 8.208479 8.804986 10.087245 7.326268 5.427380 42 H 11.096039 12.249673 13.922761 11.569309 9.486828 43 H 9.734050 11.176895 13.144236 11.544609 9.236353 44 H 6.031459 7.107699 9.061889 8.306687 6.113732 45 H 4.832179 5.528408 7.345201 6.678914 4.606640 46 H 5.807445 6.876695 8.453532 6.377390 4.041543 47 H 5.372298 6.965104 8.864928 7.545355 5.158023 48 H 6.703051 8.112080 9.924215 8.087381 5.702738 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522404 0.000000 44 H 4.481228 5.994778 4.537598 0.000000 45 H 4.566661 7.201652 6.089239 1.771889 0.000000 46 H 3.494568 6.391084 6.054791 4.766833 4.410027 47 H 4.896181 6.870492 5.981922 4.905976 4.824389 48 H 3.557188 5.128727 4.539436 4.414295 4.738708 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293911 0.0722099 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1845133718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= -0.000025 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1362 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3117 1483. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000019 0.000000597 0.000000309 2 9 0.000000220 0.000001085 0.000000629 3 9 -0.000000410 0.000000435 -0.000000040 4 8 -0.000000090 0.000000030 -0.000000305 5 7 0.000000498 -0.000000154 0.000000133 6 7 0.000000869 -0.000000623 0.000000537 7 7 0.000000738 -0.000000634 0.000000449 8 7 -0.000000105 -0.000000016 -0.000000128 9 7 -0.000000422 -0.000001999 -0.000001095 10 6 0.000000859 -0.000000616 0.000000115 11 6 0.000001058 0.000000229 0.000000627 12 6 0.000000422 0.000000048 0.000000317 13 6 0.000000092 0.000000371 0.000000227 14 6 -0.000000165 0.000000559 0.000000144 15 6 -0.000000554 0.000000780 -0.000000015 16 6 -0.000000212 0.000000396 0.000000008 17 6 -0.000000044 0.000000240 -0.000000049 18 6 -0.000000229 -0.000000103 0.000000045 19 6 -0.000000422 -0.000001639 -0.000000976 20 6 -0.000000188 -0.000000484 -0.000000317 21 6 -0.000000076 -0.000000654 -0.000000391 22 6 -0.000000067 -0.000001073 -0.000000564 23 6 -0.000000319 -0.000001285 -0.000000658 24 6 -0.000000487 -0.000001100 -0.000000751 25 6 -0.000000380 -0.000000746 -0.000000529 26 6 0.000000044 0.000000510 0.000000333 27 6 -0.000000071 0.000000342 -0.000000027 28 6 -0.000000228 0.000000607 0.000000060 29 6 -0.000000042 0.000000921 0.000000397 30 6 0.000000181 0.000001064 0.000000460 31 6 0.000000076 0.000000972 0.000000343 32 1 0.000000892 -0.000001073 0.000000178 33 1 0.000000840 0.000000180 0.000000698 34 1 -0.000000155 -0.000000192 -0.000000047 35 1 -0.000000046 0.000000894 0.000000347 36 1 0.000000039 0.000000183 0.000000049 37 1 0.000000086 -0.000000488 -0.000000161 38 1 -0.000000027 -0.000001174 -0.000000507 39 1 -0.000000594 -0.000001286 -0.000000909 40 1 -0.000000496 -0.000000590 -0.000000587 41 1 -0.000000258 0.000000085 -0.000000109 42 1 -0.000000086 0.000001058 0.000000416 43 1 0.000000225 0.000001349 0.000000724 44 1 0.000000574 0.000000451 0.000000552 45 1 0.000000479 0.000000055 0.000000414 46 1 -0.000000696 0.000000526 -0.000000259 47 1 -0.000000708 0.000000975 -0.000000070 48 1 -0.000000595 0.000000984 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001999 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000054 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= -2.27D-12 DEPred=-1.27D-11 R= 1.79D-01 Trust test= 1.79D-01 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-4.55853674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.24032 -0.00000 0.00000 0.00000 0.00000 3.24032 R3 2.55970 0.00000 0.00000 0.00000 0.00000 2.55970 R4 2.54109 -0.00000 0.00000 -0.00000 -0.00000 2.54109 R5 2.65305 0.00000 0.00000 -0.00000 -0.00000 2.65305 R6 1.84787 0.00000 0.00000 0.00000 0.00000 1.84787 R7 2.55204 0.00000 0.00000 0.00000 0.00000 2.55204 R8 2.54314 0.00000 0.00000 0.00000 0.00000 2.54314 R9 2.73289 0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.49781 0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 -0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 -0.00000 0.00000 -0.00000 -0.00000 2.49872 R13 2.46608 0.00000 0.00000 -0.00000 -0.00000 2.46608 R14 2.60528 0.00000 0.00000 -0.00000 -0.00000 2.60528 R15 2.19809 0.00000 0.00000 -0.00000 -0.00000 2.19809 R16 2.04454 -0.00000 0.00000 -0.00000 -0.00000 2.04454 R17 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R18 2.93696 -0.00000 0.00000 -0.00000 -0.00000 2.93696 R19 2.06192 0.00000 0.00000 0.00000 0.00000 2.06192 R20 2.06224 0.00000 0.00000 0.00000 0.00000 2.06224 R21 2.95956 0.00000 0.00000 0.00000 0.00000 2.95956 R22 2.88183 0.00000 0.00000 -0.00000 -0.00000 2.88183 R23 2.89969 -0.00000 0.00000 -0.00000 -0.00000 2.89969 R24 2.84277 -0.00000 0.00000 -0.00000 -0.00000 2.84276 R25 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 R26 2.06444 0.00000 0.00000 -0.00000 -0.00000 2.06444 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06491 0.00000 0.00000 0.00000 0.00000 2.06491 R29 2.59251 -0.00000 0.00000 -0.00000 -0.00000 2.59251 R30 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R31 2.77688 -0.00000 0.00000 -0.00000 -0.00000 2.77688 R32 2.70052 -0.00000 0.00000 0.00000 0.00000 2.70052 R33 2.65166 -0.00000 0.00000 -0.00000 -0.00000 2.65166 R34 2.65055 -0.00000 0.00000 -0.00000 -0.00000 2.65055 R35 2.61764 0.00000 0.00000 0.00000 0.00000 2.61764 R36 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R37 2.65103 -0.00000 0.00000 -0.00000 -0.00000 2.65103 R38 2.04968 -0.00000 0.00000 0.00000 0.00000 2.04968 R39 2.64917 -0.00000 0.00000 0.00000 0.00000 2.64917 R40 2.61952 -0.00000 0.00000 -0.00000 -0.00000 2.61952 R41 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R43 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R44 2.63952 0.00000 0.00000 0.00000 0.00000 2.63952 R45 2.62038 -0.00000 0.00000 -0.00000 -0.00000 2.62038 R46 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R47 2.61985 -0.00000 0.00000 -0.00000 -0.00000 2.61985 R48 2.62935 -0.00000 0.00000 -0.00000 -0.00000 2.62935 R49 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R50 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61855 R51 2.04928 -0.00000 0.00000 -0.00000 -0.00000 2.04928 A1 1.56429 -0.00000 0.00000 -0.00000 -0.00000 1.56429 A2 1.85631 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.702868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979012 6.698543 2 9 0 -1.994851 10.816554 2.790161 3 9 0 2.389863 9.347523 -0.042762 4 8 0 1.083864 8.428603 4.478996 5 7 0 1.111214 11.213436 5.091373 6 7 0 2.123748 10.940271 5.942226 7 7 0 2.684193 12.647526 4.567204 8 7 0 -0.489079 7.380157 6.492149 9 7 0 3.766013 4.200572 11.973165 10 6 0 3.039600 11.825028 5.587915 11 6 0 1.462949 12.228925 4.281332 12 6 0 -0.109882 10.438917 5.113597 13 6 0 -0.053384 9.196316 4.181822 14 6 0 -1.352370 8.343987 4.379152 15 6 0 -1.368970 7.118749 3.455542 16 6 0 -1.474969 7.895316 5.809768 17 6 0 -2.183588 7.277628 8.053904 18 6 0 -0.863878 7.030630 7.772013 19 6 0 2.981153 4.682661 11.262832 20 6 0 0.123823 6.434239 8.682000 21 6 0 -0.110421 6.363715 10.063711 22 6 0 0.820140 5.787997 10.913047 23 6 0 2.016446 5.274521 10.390344 24 6 0 2.266060 5.346391 9.012741 25 6 0 1.325710 5.921511 8.172205 26 6 0 0.070948 9.646302 2.730036 27 6 0 1.187498 9.285903 1.973628 28 6 0 1.301720 9.710974 0.658691 29 6 0 0.337334 10.494438 0.043748 30 6 0 -0.781223 10.861125 0.785602 31 6 0 -0.893293 10.436209 2.099750 32 1 0 3.996167 11.881753 6.090233 33 1 0 0.807113 12.628796 3.520631 34 1 0 0.900371 7.982356 5.329518 35 1 0 -2.211012 8.978543 4.143415 36 1 0 -2.733784 7.069906 8.960448 37 1 0 -1.020505 6.777298 10.485578 38 1 0 0.631020 5.740890 11.980038 39 1 0 3.191112 4.949384 8.608501 40 1 0 1.514283 5.970363 7.105657 41 1 0 1.960591 8.673588 2.420559 42 1 0 0.460216 10.807779 -0.986850 43 1 0 -1.568145 11.472149 0.357356 44 1 0 -0.941391 11.088175 4.835035 45 1 0 -0.252757 10.114972 6.145856 46 1 0 -0.488796 6.497077 3.635188 47 1 0 -2.263929 6.518195 3.637239 48 1 0 -1.370859 7.426650 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926370 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446420 3.885966 5.610341 2.851500 0.000000 6 N 5.936394 5.187840 6.199012 3.087213 1.350480 7 N 7.632551 5.329521 5.677010 4.513108 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383736 9 N 9.349359 12.699856 13.144102 9.012921 10.177784 10 C 7.217040 5.847234 6.185848 4.073120 2.083091 11 C 6.596603 4.021786 5.278204 3.824294 1.345771 12 C 4.088682 3.015638 5.833344 2.422625 1.446184 13 C 4.036794 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715614 3.808966 5.597713 2.963034 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267828 17 C 1.714705 6.345598 9.526643 4.978047 5.926458 18 C 2.543279 6.358551 8.776420 4.073326 5.346278 19 C 8.189044 11.583238 12.244469 7.978233 9.177941 20 C 3.982949 7.642463 9.473312 4.750201 6.058736 21 C 4.699425 8.734036 10.830297 6.072818 7.052400 22 C 6.073969 9.959510 11.626006 6.959839 7.963166 23 C 6.764814 10.225821 11.206181 6.764760 8.010572 24 C 6.297194 9.316574 9.900834 5.608249 7.150736 25 C 4.981850 7.997122 8.964132 4.470323 6.127153 26 C 5.267682 2.375002 3.626988 2.359587 3.018936 27 C 6.424918 3.624496 2.348469 2.650014 3.666270 28 C 7.595265 4.078340 1.344689 4.035675 4.684267 29 C 7.843590 3.617407 2.352822 4.949385 5.156973 30 C 6.931104 2.343744 3.610120 4.799674 4.716472 31 C 5.610744 1.354533 4.068748 3.687877 3.684011 32 H 8.004074 6.922241 6.827604 4.796024 3.125272 33 H 6.778766 3.415964 5.096040 4.317022 2.136106 34 H 4.101051 4.781561 5.739657 0.977851 3.246698 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256434 10.606465 6.041846 6.850007 37 H 4.423625 8.745535 11.361453 6.575271 7.302122 38 H 6.770362 10.821802 12.674741 7.980883 8.810962 39 H 7.122467 9.755561 9.738068 5.796401 7.478938 40 H 4.926277 7.377201 7.954354 3.623196 5.631130 41 H 6.561191 4.513805 2.589675 2.250740 3.782264 42 H 8.877061 4.504802 2.597534 5.993737 6.126430 43 H 7.373267 2.555470 4.509984 5.769250 5.445807 44 H 4.151659 2.316262 6.157925 3.361807 2.072339 45 H 3.496621 3.845491 6.772844 2.721914 2.044255 46 H 4.208797 4.651898 5.471658 2.629841 5.188887 47 H 3.463765 4.389287 6.573073 3.945368 5.962499 48 H 4.611300 3.468074 4.882078 3.364855 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450134 6.443620 0.000000 9 N 9.191997 11.285815 7.632634 0.000000 10 C 1.321785 1.358185 5.746833 9.971531 0.000000 11 C 2.203600 1.322266 5.675268 11.354419 2.087131 12 C 2.434561 3.603242 3.376420 10.049536 3.473545 13 C 3.298531 4.421956 2.970837 10.012506 4.295785 14 C 4.611647 5.903359 2.477700 10.051605 5.733075 15 C 5.743407 6.944876 3.172307 10.365024 6.792023 16 C 4.715937 6.436311 1.304995 8.894182 5.989423 17 C 6.035502 8.042896 2.306719 7.760582 7.351302 18 C 5.249698 7.376254 1.378657 6.862565 6.556957 19 C 8.258430 10.409547 6.486787 1.163181 9.122582 20 C 5.640070 7.879846 2.462896 5.393197 6.865547 21 C 6.551566 8.803848 3.732639 4.832384 7.731839 22 C 7.276977 9.528775 4.877844 3.510261 8.350377 23 C 7.204026 9.418919 5.089920 2.592233 8.186533 24 C 6.382774 8.558283 4.252103 3.510965 7.368890 25 C 5.549560 7.751179 2.871183 4.833633 6.668394 26 C 4.025731 4.383102 4.427475 11.346582 4.661246 27 C 4.400372 4.501915 5.182645 11.510868 4.789625 28 C 5.486589 5.080457 6.532144 12.823985 5.637970 29 C 6.179166 5.532196 7.208577 13.916881 6.309556 30 C 5.919113 5.431468 6.690827 13.791370 6.212085 31 C 4.911338 4.876131 5.366191 12.572852 5.437256 32 H 2.101011 2.151116 6.367364 9.677934 1.081925 33 H 3.232455 2.149208 6.169136 12.297779 3.147015 34 H 3.259037 5.052420 1.909168 8.164058 4.405587 35 H 5.086673 6.132215 3.322114 10.948005 6.144752 36 H 6.905433 8.931120 3.350740 7.717312 8.204702 37 H 6.917999 9.122034 4.073490 5.635883 8.121030 38 H 8.106601 10.337661 5.835987 3.492965 9.147526 39 H 6.643720 8.709215 4.891973 3.494596 7.511417 40 H 5.140526 7.238573 2.525345 5.647573 6.237567 41 H 4.191255 4.574261 4.924601 10.701388 4.596518 42 H 7.127201 6.259253 8.281617 14.917958 7.135513 43 H 6.715933 6.098091 7.452817 14.705649 6.979583 44 H 3.262335 3.955777 4.086564 10.979600 4.118018 45 H 2.523958 4.187081 2.766763 9.224325 3.751694 46 H 5.647104 6.983161 2.990327 9.638423 6.682049 47 H 6.642247 7.932052 3.470387 10.546053 7.752099 48 H 6.087266 6.954636 4.179376 11.327149 6.993950 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392032 1.554173 0.000000 14 C 4.798784 2.543996 1.566132 0.000000 15 C 5.900474 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969516 2.522640 1.504326 2.481265 17 C 7.214213 4.789511 4.817899 3.915590 4.672664 18 C 6.679914 4.387722 4.270430 3.670836 4.346816 19 C 10.391938 8.972294 8.928728 8.920189 9.263470 20 C 7.398481 5.368945 5.283188 4.933638 5.478399 21 C 8.385230 6.411779 6.528668 6.146391 6.769190 22 C 9.267060 7.491971 7.595333 7.344703 7.885271 23 C 9.273086 7.683509 7.629575 7.543538 7.934337 24 C 8.390500 6.839755 6.598449 6.599148 6.872930 25 C 7.412232 5.641184 5.343164 5.237151 5.562517 26 C 3.318754 2.518393 1.525001 2.538000 2.998041 27 C 3.750033 3.587763 2.534549 3.622801 3.664445 28 C 4.414703 4.729557 3.809677 4.770187 4.655598 29 C 4.715143 5.089838 4.354474 5.125941 5.093829 30 C 4.373478 4.400057 3.851707 4.424455 4.634588 31 C 3.677636 3.114002 2.564723 3.127909 3.615243 32 H 3.132067 4.460407 5.220390 6.637050 7.642808 33 H 1.081057 2.859019 3.599937 4.874424 5.924542 34 H 4.410049 2.664943 1.923682 2.471601 3.067167 35 H 4.907340 2.736547 2.168930 1.093389 2.154307 36 H 8.131554 5.747466 5.877196 4.951753 5.671781 37 H 8.624409 6.564668 6.820873 6.312929 7.046944 38 H 10.102315 8.352748 8.556901 8.275471 8.863718 39 H 8.643069 7.296978 6.939645 7.074881 7.214810 40 H 6.866516 5.155016 4.627436 4.613634 4.791167 41 H 4.043580 3.828276 2.726058 3.862698 3.817682 42 H 5.547870 6.138120 5.438361 6.176546 6.057203 43 H 5.015758 5.080938 4.701113 5.099687 5.347011 44 H 2.718226 1.091119 2.189605 2.811992 4.223999 45 H 3.299832 1.091289 2.177408 2.732540 4.178645 46 H 6.089408 4.226981 2.788241 2.170327 1.092454 47 H 6.849592 4.710798 3.515027 2.171380 1.092991 48 H 5.882600 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028628 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206887 4.270345 1.429053 2.800965 24 C 5.545390 4.944534 3.764649 2.452510 2.425280 25 C 4.161828 3.764070 2.486884 3.718496 1.402609 26 C 3.865302 6.247969 5.756490 10.291531 6.763581 27 C 4.872210 7.236515 6.551006 10.521233 7.366522 28 C 6.127007 8.529814 7.904013 11.855473 8.746310 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875334 8.224129 7.968028 12.731898 9.097777 31 C 4.534172 6.862466 6.616147 11.492462 7.770219 32 H 6.775225 7.952568 7.069782 8.922609 7.168523 33 H 5.731830 7.624294 7.225367 11.305272 8.091919 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829047 2.741556 2.729861 4.583109 2.163346 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187384 5.883511 4.634031 2.675948 3.408585 40 H 3.784230 4.035142 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270168 9.754733 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786902 8.671807 13.628010 9.876387 44 H 3.380704 5.140470 5.009543 9.886026 6.131308 45 H 2.556096 3.926739 3.539918 8.133364 4.485715 46 H 2.767021 4.796523 4.187921 8.574007 5.084246 47 H 2.690502 4.482201 4.395349 9.435557 5.581937 48 H 3.436352 5.706920 5.403329 10.241736 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036857 9.077967 9.032040 7.923391 6.713098 27 C 8.699036 9.606431 9.360526 8.138314 7.054118 28 C 10.082296 10.989700 10.719050 9.474687 8.415075 29 C 10.847259 11.854339 11.709782 10.519753 9.378718 30 C 10.332472 11.439674 11.458105 10.362627 9.132407 31 C 8.979018 10.110189 10.190365 9.147524 7.885503 32 H 7.943635 8.395270 8.128085 7.365140 6.854956 33 H 9.105219 10.071967 10.136114 9.237165 8.178860 34 H 5.104339 5.999787 5.847218 4.730703 3.536787 35 H 6.804389 8.074366 8.403291 7.546326 6.171304 36 H 2.932223 4.252800 5.275671 5.288827 4.291810 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248780 9.041550 8.664540 7.390562 6.407685 42 H 11.924354 12.920345 12.746738 11.536015 10.416956 43 H 11.065008 12.224407 12.325614 11.275715 10.012784 44 H 7.095779 8.254520 8.567895 7.791601 6.555216 45 H 5.426028 6.526862 6.826048 6.107605 4.917597 46 H 6.441029 7.428549 7.307737 6.150722 4.920185 47 H 6.779455 7.936123 8.091524 7.126706 5.814417 48 H 7.832111 8.935127 8.935178 7.822334 6.540119 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629877 5.619030 6.440030 7.202200 7.211397 33 H 3.172105 3.703086 4.116919 4.106689 3.623238 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302217 8.312807 9.601027 10.033281 9.220301 37 H 8.340916 9.144488 10.515079 11.166587 10.527318 38 H 10.056265 10.630382 12.016002 12.851361 12.390587 39 H 8.145723 8.175659 9.457379 10.594652 10.579502 40 H 5.894217 6.118604 7.456589 8.468944 8.314565 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744969 3.995999 4.936607 4.994407 4.058955 45 H 3.462985 4.491011 5.717394 6.142306 5.437678 46 H 3.324189 3.653532 4.732295 5.436895 5.220208 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926552 4.232583 3.843514 31 32 33 34 35 31 C 0.000000 32 H 6.474594 0.000000 33 H 3.117326 4.163051 0.000000 34 H 4.435090 5.036660 4.987000 0.000000 35 H 2.835090 7.123749 4.777162 3.475619 0.000000 36 H 7.860571 8.756954 8.545807 5.217595 5.207686 37 H 9.150186 8.398899 9.278507 5.632661 6.818050 38 H 11.044892 9.150093 10.910354 7.023257 8.942718 39 H 9.442004 7.419402 9.515421 5.019775 8.084185 40 H 7.127363 6.491176 7.595211 2.753121 5.630439 41 H 3.369630 5.282273 4.264310 3.172367 4.523660 42 H 3.390745 7.983826 4.873789 6.933488 6.066397 43 H 2.136478 7.999702 4.121407 6.557029 4.578820 44 H 2.812322 5.156042 2.675526 3.644545 2.557503 45 H 4.109069 4.601952 3.786085 2.558155 3.022581 46 H 4.247110 7.425421 6.268212 2.646997 3.063004 47 H 4.426438 8.600799 6.839908 3.875612 2.512435 48 H 3.062676 7.887854 5.748547 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312351 0.000000 38 H 4.712337 2.456642 0.000000 39 H 6.302768 4.960081 4.306718 0.000000 40 H 4.763961 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804963 10.087225 7.326288 5.427408 42 H 11.096038 12.249649 13.922741 11.569327 9.486849 43 H 9.734046 11.176870 13.144216 11.544626 9.236373 44 H 6.031433 7.107640 9.061843 8.306707 6.113760 45 H 4.832168 5.528353 7.345157 6.678933 4.606673 46 H 5.807452 6.876705 8.453539 6.377375 4.041523 47 H 5.372309 6.965126 8.864944 7.545335 5.157997 48 H 6.703057 8.112085 9.924219 8.087372 5.702726 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481231 5.994787 4.537607 0.000000 45 H 4.566655 7.201653 6.089246 1.771889 0.000000 46 H 3.494571 6.391088 6.054794 4.766828 4.410026 47 H 4.896183 6.870495 5.981924 4.905970 4.824394 48 H 3.557189 5.128731 4.539439 4.414294 4.738712 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.1844695358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-67445.chk" B after Tr= 0.000027 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1350 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2127 321. Error on total polarization charges = 0.01025 SCF Done: E(RAPF) = -1794.20931734 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 0.000000040 0.000000654 0.000000200 2 9 0.000000399 0.000001019 0.000000646 3 9 -0.000000316 0.000000402 -0.000000097 4 8 -0.000000141 -0.000000075 0.000000118 5 7 0.000000696 -0.000000096 0.000000591 6 7 0.000000549 -0.000000500 -0.000000007 7 7 0.000001136 -0.000000332 0.000000537 8 7 -0.000000194 0.000000073 -0.000000110 9 7 -0.000000397 -0.000002009 -0.000001066 10 6 0.000000861 -0.000000728 0.000000385 11 6 0.000000701 -0.000000343 0.000000368 12 6 0.000000450 0.000000273 0.000000426 13 6 -0.000000026 0.000000254 0.000000095 14 6 -0.000000140 0.000000675 0.000000142 15 6 -0.000000588 0.000000774 -0.000000116 16 6 -0.000000132 0.000000432 0.000000148 17 6 -0.000000063 0.000000166 0.000000118 18 6 -0.000000098 -0.000000082 -0.000000269 19 6 -0.000000474 -0.000001617 -0.000001015 20 6 -0.000000206 -0.000000506 -0.000000376 21 6 -0.000000076 -0.000000704 -0.000000205 22 6 -0.000000143 -0.000001067 -0.000000493 23 6 -0.000000242 -0.000001309 -0.000000748 24 6 -0.000000399 -0.000001116 -0.000000662 25 6 -0.000000349 -0.000000702 -0.000000584 26 6 -0.000000045 0.000000564 0.000000107 27 6 -0.000000245 0.000000412 0.000000101 28 6 -0.000000164 0.000000555 0.000000130 29 6 -0.000000077 0.000000927 0.000000292 30 6 0.000000053 0.000001105 0.000000568 31 6 0.000000191 0.000000821 0.000000554 32 1 0.000000940 -0.000001026 0.000000221 33 1 0.000000838 0.000000236 0.000000615 34 1 -0.000000153 -0.000000055 -0.000000250 35 1 0.000000008 0.000000857 0.000000340 36 1 -0.000000057 0.000000188 0.000000088 37 1 0.000000061 -0.000000542 -0.000000161 38 1 -0.000000054 -0.000001204 -0.000000525 39 1 -0.000000595 -0.000001243 -0.000000923 40 1 -0.000000470 -0.000000575 -0.000000539 41 1 -0.000000300 0.000000126 -0.000000170 42 1 -0.000000087 0.000001090 0.000000342 43 1 0.000000222 0.000001372 0.000000683 44 1 0.000000606 0.000000422 0.000000596 45 1 0.000000485 0.000000004 0.000000258 46 1 -0.000000715 0.000000519 -0.000000263 47 1 -0.000000691 0.000000979 -0.000000079 48 1 -0.000000598 0.000000934 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002009 RMS 0.000000586 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 0.000000051 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= -1.96D-11 DEPred=-1.70D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00264 0.00310 0.00406 0.00520 Eigenvalues --- 0.00806 0.00950 0.01229 0.01450 0.01630 Eigenvalues --- 0.01798 0.01924 0.02045 0.02068 0.02070 Eigenvalues --- 0.02129 0.02142 0.02163 0.02175 0.02188 Eigenvalues --- 0.02195 0.02202 0.02209 0.02229 0.02234 Eigenvalues --- 0.02254 0.02261 0.02274 0.02298 0.02404 Eigenvalues --- 0.02488 0.02489 0.03087 0.04632 0.04643 Eigenvalues --- 0.04875 0.05107 0.05470 0.05549 0.05582 Eigenvalues --- 0.05687 0.06022 0.06488 0.06685 0.07192 Eigenvalues --- 0.07412 0.08495 0.08596 0.09884 0.12620 Eigenvalues --- 0.15092 0.15541 0.15825 0.15911 0.15955 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16018 0.16118 0.16207 0.16937 0.18531 Eigenvalues --- 0.19033 0.19234 0.20823 0.22005 0.22095 Eigenvalues --- 0.22426 0.22916 0.22992 0.23361 0.23792 Eigenvalues --- 0.23982 0.24535 0.24789 0.24838 0.24978 Eigenvalues --- 0.25073 0.25142 0.25817 0.26279 0.26560 Eigenvalues --- 0.27393 0.29249 0.29470 0.29570 0.31096 Eigenvalues --- 0.32512 0.33506 0.34403 0.34470 0.34521 Eigenvalues --- 0.34573 0.34696 0.34802 0.35296 0.35360 Eigenvalues --- 0.35416 0.35441 0.35478 0.35492 0.35605 Eigenvalues --- 0.35694 0.35965 0.36096 0.36351 0.37198 Eigenvalues --- 0.39661 0.40459 0.41096 0.41934 0.42350 Eigenvalues --- 0.42879 0.44308 0.45364 0.45776 0.46528 Eigenvalues --- 0.46750 0.46828 0.47505 0.47544 0.47810 Eigenvalues --- 0.47994 0.48456 0.49106 0.50955 0.51474 Eigenvalues --- 0.52392 0.53801 0.54134 0.56125 0.59230 Eigenvalues --- 0.64013 0.67431 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-4.57532966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00726750D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28312 -0.00000 0.00000 -0.00000 -0.00000 3.28312 R2 3.24032 0.00000 0.00000 -0.00000 -0.00000 3.24032 R3 2.55970 -0.00000 0.00000 -0.00000 -0.00000 2.55970 R4 2.54109 0.00000 0.00000 0.00000 0.00000 2.54109 R5 2.65305 0.00000 0.00000 0.00000 0.00000 2.65305 R6 1.84787 -0.00000 0.00000 -0.00000 -0.00000 1.84787 R7 2.55204 -0.00000 0.00000 -0.00000 -0.00000 2.55204 R8 2.54314 -0.00000 0.00000 -0.00000 -0.00000 2.54314 R9 2.73289 -0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.49781 -0.00000 0.00000 0.00000 0.00000 2.49781 R11 2.56660 0.00000 0.00000 -0.00000 -0.00000 2.56660 R12 2.49872 0.00000 0.00000 0.00000 0.00000 2.49872 R13 2.46608 -0.00000 0.00000 0.00000 0.00000 2.46608 R14 2.60528 -0.00000 0.00000 0.00000 0.00000 2.60528 R15 2.19809 0.00000 0.00000 0.00000 0.00000 2.19809 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R18 2.93696 -0.00000 0.00000 0.00000 0.00000 2.93696 R19 2.06192 -0.00000 0.00000 -0.00000 -0.00000 2.06192 R20 2.06224 -0.00000 0.00000 -0.00000 -0.00000 2.06224 R21 2.95956 -0.00000 0.00000 -0.00000 -0.00000 2.95956 R22 2.88183 0.00000 0.00000 0.00000 0.00000 2.88183 R23 2.89969 0.00000 0.00000 0.00000 0.00000 2.89969 R24 2.84276 0.00000 0.00000 0.00000 0.00000 2.84277 R25 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06621 R26 2.06444 -0.00000 0.00000 0.00000 0.00000 2.06444 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06491 -0.00000 0.00000 -0.00000 -0.00000 2.06491 R29 2.59251 0.00000 0.00000 0.00000 0.00000 2.59251 R30 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R31 2.77688 0.00000 0.00000 0.00000 0.00000 2.77688 R32 2.70052 -0.00000 0.00000 -0.00000 -0.00000 2.70052 R33 2.65166 0.00000 0.00000 0.00000 0.00000 2.65166 R34 2.65055 0.00000 0.00000 0.00000 0.00000 2.65055 R35 2.61764 -0.00000 0.00000 -0.00000 -0.00000 2.61764 R36 2.05040 0.00000 0.00000 -0.00000 -0.00000 2.05040 R37 2.65103 0.00000 0.00000 0.00000 0.00000 2.65103 R38 2.04968 -0.00000 0.00000 -0.00000 -0.00000 2.04968 R39 2.64917 -0.00000 0.00000 -0.00000 -0.00000 2.64917 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R42 2.04882 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R43 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R44 2.63952 -0.00000 0.00000 -0.00000 -0.00000 2.63952 R45 2.62038 0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04610 -0.00000 0.00000 -0.00000 -0.00000 2.04610 R47 2.61985 0.00000 0.00000 0.00000 0.00000 2.61985 R48 2.62935 0.00000 0.00000 0.00000 0.00000 2.62935 R49 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R50 2.61855 0.00000 0.00000 0.00000 0.00000 2.61855 R51 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 A1 1.56429 0.00000 0.00000 0.00000 0.00000 1.56429 A2 1.85631 -0.00000 0.00000 -0.00000 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2.09555 A59 2.09350 0.00000 0.00000 -0.00000 -0.00000 2.09350 A60 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A61 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A62 2.09944 -0.00000 0.00000 -0.00000 -0.00000 2.09944 A63 2.10897 0.00000 0.00000 0.00000 0.00000 2.10897 A64 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A65 2.09117 -0.00000 0.00000 -0.00000 -0.00000 2.09117 A66 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A67 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A68 2.04165 0.00000 0.00000 0.00000 0.00000 2.04165 A69 2.09506 0.00000 0.00000 0.00000 0.00000 2.09506 A70 2.08683 0.00000 0.00000 0.00000 0.00000 2.08683 A71 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06971 0.00000 0.00000 -0.00000 -0.00000 2.06971 A73 2.07632 0.00000 0.00000 0.00000 0.00000 2.07632 A74 2.13715 -0.00000 0.00000 -0.00000 -0.00000 2.13715 A75 2.06196 -0.00000 0.00000 -0.00000 -0.00000 2.06196 A76 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A77 2.11973 0.00000 0.00000 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3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D30 0.92767 -0.00000 0.00000 -0.00001 -0.00001 0.92766 D31 3.04236 -0.00000 0.00000 -0.00001 -0.00001 3.04235 D32 -1.12670 -0.00000 0.00000 -0.00001 -0.00001 -1.12671 D33 3.05633 0.00000 0.00000 -0.00001 -0.00001 3.05632 D34 -1.11217 -0.00000 0.00000 -0.00001 -0.00001 -1.11218 D35 1.00196 -0.00000 0.00000 -0.00001 -0.00001 1.00195 D36 -1.13997 0.00000 0.00000 -0.00001 -0.00001 -1.13999 D37 0.97471 -0.00000 0.00000 -0.00001 -0.00001 0.97470 D38 3.08884 -0.00000 0.00000 -0.00001 -0.00001 3.08883 D39 -1.05737 -0.00000 0.00000 -0.00000 -0.00000 -1.05738 D40 1.07234 -0.00000 0.00000 -0.00000 -0.00000 1.07234 D41 3.13638 -0.00000 0.00000 -0.00000 -0.00000 3.13638 D42 3.11621 -0.00000 0.00000 -0.00000 -0.00000 3.11621 D43 -1.03726 -0.00000 0.00000 -0.00000 -0.00000 -1.03726 D44 1.02678 -0.00000 0.00000 -0.00000 -0.00000 1.02678 D45 1.00881 0.00000 0.00000 -0.00000 -0.00000 1.00880 D46 3.13853 -0.00000 0.00000 -0.00000 -0.00000 3.13852 D47 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0.00001 0.00001 -1.76949 D66 1.34368 -0.00000 0.00000 0.00000 0.00000 1.34369 D67 0.30225 0.00000 0.00000 0.00001 0.00001 0.30226 D68 -2.86775 -0.00000 0.00000 0.00000 0.00000 -2.86775 D69 -0.01287 -0.00000 0.00000 0.00000 0.00000 -0.01287 D70 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D71 3.10378 0.00000 0.00000 0.00000 0.00000 3.10378 D72 -0.02277 0.00000 0.00000 0.00000 0.00000 -0.02276 D73 2.86923 0.00000 0.00000 0.00003 0.00003 2.86926 D74 -0.27352 0.00000 0.00000 0.00003 0.00003 -0.27349 D75 -0.28819 0.00000 0.00000 0.00003 0.00003 -0.28815 D76 2.85225 0.00000 0.00000 0.00003 0.00003 2.85228 D77 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D78 -0.02986 0.00000 0.00000 0.00000 0.00000 -0.02986 D79 -0.01006 -0.00000 0.00000 0.00000 0.00000 -0.01006 D80 3.11287 0.00000 0.00000 0.00000 0.00000 3.11288 D81 -3.13354 -0.00000 0.00000 -0.00000 -0.00000 -3.13354 D82 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D83 0.00693 -0.00000 0.00000 -0.00000 -0.00000 0.00693 D84 3.13985 0.00000 0.00000 -0.00000 -0.00000 3.13985 D85 0.00631 0.00000 0.00000 -0.00000 -0.00000 0.00631 D86 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D87 -3.11687 -0.00000 0.00000 -0.00000 -0.00000 -3.11687 D88 0.01531 -0.00000 0.00000 -0.00000 -0.00000 0.01531 D89 3.13882 -0.00000 0.00000 0.00000 0.00000 3.13882 D90 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D91 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D92 -3.13152 -0.00000 0.00000 -0.00000 -0.00000 -3.13152 D93 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D94 0.00343 -0.00000 0.00000 -0.00000 -0.00000 0.00343 D95 -0.00376 -0.00000 0.00000 0.00000 0.00000 -0.00376 D96 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13299 0.00000 0.00000 0.00000 0.00000 -3.13299 D99 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D100 0.00485 -0.00000 0.00000 0.00000 0.00000 0.00486 D101 -3.12885 -0.00000 0.00000 0.00000 0.00000 -3.12885 D102 0.01315 -0.00000 0.00000 0.00000 0.00000 0.01315 D103 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D104 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14091 D105 -0.01002 0.00000 0.00000 -0.00000 -0.00000 -0.01002 D106 3.12930 0.00000 0.00000 -0.00000 -0.00000 3.12930 D107 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D108 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D109 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D112 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D113 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D114 0.00049 -0.00000 0.00000 -0.00000 -0.00000 0.00049 D115 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D116 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D117 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D118 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D119 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D120 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D121 3.13866 -0.00000 0.00000 0.00000 0.00000 3.13866 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00358 -0.00000 0.00000 0.00000 0.00000 -0.00358 D124 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 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 0.000028 0.000004 NO Predicted change in Energy=-1.807739D-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) 1.7374 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7147 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3545 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3447 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4039 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9779 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3505 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3458 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4462 -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) 1.3223 -DE/DX = 0.0 ! ! R13 R(8,16) 1.305 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3787 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1632 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0819 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0811 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5542 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0911 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0913 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5661 -DE/DX = 0.0 ! ! R22 R(13,26) 1.525 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5345 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5043 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0934 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0925 -DE/DX = 0.0 ! ! R27 R(15,47) 1.093 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0927 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3719 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0806 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4695 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4291 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4032 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4026 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3852 -DE/DX = 0.0 ! ! R36 R(21,37) 1.085 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4029 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0846 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4019 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3862 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0842 -DE/DX = 0.0 ! ! R43 R(26,27) 1.396 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3968 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3866 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0828 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3864 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3914 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0842 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3857 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0844 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.6271 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.3589 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6273 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0009 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.3501 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4285 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2659 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3417 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.182 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5504 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2661 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4961 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.963 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5372 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8479 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.7149 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5027 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.5114 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5436 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.5633 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8614 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3406 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.2669 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.2343 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.7425 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3746 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.5732 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4713 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.959 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4746 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.9739 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.3084 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2849 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3364 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6432 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6445 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.634 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2349 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5552 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.8233 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.6039 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4778 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6365 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8705 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9928 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6735 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3283 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.1965 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9501 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.8533 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8309 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2463 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9143 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7716 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2709 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9553 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9853 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0659 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.9484 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7585 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9518 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2893 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8349 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3482 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.815 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.3227 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.695 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9782 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.038 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5663 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3957 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5857 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9645 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4498 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1416 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.4067 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4517 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.331 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4195 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2494 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.3538 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5848 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0613 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9859 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0272 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0568 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.5776 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3823 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3245 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.3144 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.1814 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.4507 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0893 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.5446 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.1367 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.486 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.4244 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.2264 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.186 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.8445 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 31.0412 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.9323 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -34.0371 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -150.8405 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0162 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.547 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0621 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.617 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1165 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4369 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4827 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.9902 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7956 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9963 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.1509 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.3136 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.556 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.1141 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.7232 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.4072 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.3164 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.8464 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 176.9768 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.5833 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.4406 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.7012 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.5455 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.4306 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 58.8301 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.8002 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.8241 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.9153 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.6397 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8833 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.6716 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.572 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.8873 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.8691 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.7614 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7933 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.455 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.8353 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.1966 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.9483 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.8758 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.0923 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6594 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.3649 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.2632 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.3844 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.9876 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.318 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.31 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7372 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8752 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8337 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.3043 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.3964 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.6699 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.51 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.4237 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3583 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.7109 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5761 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3547 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5385 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.035 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3969 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9003 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3613 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8218 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5835 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.877 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8409 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0391 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3787 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4231 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9828 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1966 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2156 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9982 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0062 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5073 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7793 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2782 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.2697 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.7534 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.016 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.9609 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.5742 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.2955 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8415 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0282 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9557 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0493 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0676 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9274 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9678 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0278 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0372 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9672 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0069 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9552 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9887 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0492 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8318 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0401 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2053 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9229 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965426 7.979012 6.698543 2 9 0 -1.994851 10.816554 2.790161 3 9 0 2.389863 9.347523 -0.042762 4 8 0 1.083864 8.428603 4.478996 5 7 0 1.111214 11.213436 5.091373 6 7 0 2.123748 10.940271 5.942226 7 7 0 2.684193 12.647526 4.567204 8 7 0 -0.489079 7.380157 6.492149 9 7 0 3.766013 4.200572 11.973165 10 6 0 3.039600 11.825028 5.587915 11 6 0 1.462949 12.228925 4.281332 12 6 0 -0.109882 10.438917 5.113597 13 6 0 -0.053384 9.196316 4.181822 14 6 0 -1.352370 8.343987 4.379152 15 6 0 -1.368970 7.118749 3.455542 16 6 0 -1.474969 7.895316 5.809768 17 6 0 -2.183588 7.277628 8.053904 18 6 0 -0.863878 7.030630 7.772013 19 6 0 2.981153 4.682661 11.262832 20 6 0 0.123823 6.434239 8.682000 21 6 0 -0.110421 6.363715 10.063711 22 6 0 0.820140 5.787997 10.913047 23 6 0 2.016446 5.274521 10.390344 24 6 0 2.266060 5.346391 9.012741 25 6 0 1.325710 5.921511 8.172205 26 6 0 0.070948 9.646302 2.730036 27 6 0 1.187498 9.285903 1.973628 28 6 0 1.301720 9.710974 0.658691 29 6 0 0.337334 10.494438 0.043748 30 6 0 -0.781223 10.861125 0.785602 31 6 0 -0.893293 10.436209 2.099750 32 1 0 3.996167 11.881753 6.090233 33 1 0 0.807113 12.628796 3.520631 34 1 0 0.900371 7.982356 5.329518 35 1 0 -2.211012 8.978543 4.143415 36 1 0 -2.733784 7.069906 8.960448 37 1 0 -1.020505 6.777298 10.485578 38 1 0 0.631020 5.740890 11.980038 39 1 0 3.191112 4.949384 8.608501 40 1 0 1.514283 5.970363 7.105657 41 1 0 1.960591 8.673588 2.420559 42 1 0 0.460216 10.807779 -0.986850 43 1 0 -1.568145 11.472149 0.357356 44 1 0 -0.941391 11.088175 4.835035 45 1 0 -0.252757 10.114972 6.145856 46 1 0 -0.488796 6.497077 3.635188 47 1 0 -2.263929 6.518195 3.637239 48 1 0 -1.370859 7.426650 2.407118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.926370 0.000000 3 F 8.717634 5.423027 0.000000 4 O 4.639533 4.246523 4.795451 0.000000 5 N 5.446420 3.885966 5.610341 2.851500 0.000000 6 N 5.936394 5.187840 6.199012 3.087213 1.350480 7 N 7.632551 5.329521 5.677010 4.513108 2.192174 8 N 2.556075 5.270758 7.407017 2.761552 4.383736 9 N 9.349359 12.699856 13.144102 9.012921 10.177784 10 C 7.217040 5.847234 6.185848 4.073120 2.083091 11 C 6.596603 4.021786 5.278204 3.824294 1.345771 12 C 4.088682 3.015638 5.833344 2.422625 1.446184 13 C 4.036794 2.886379 4.882564 1.403933 2.500469 14 C 2.848637 3.008532 5.879177 2.439746 3.848408 15 C 3.715614 3.808966 5.597713 2.963034 5.059024 16 C 1.737351 4.233431 7.162258 2.933082 4.267828 17 C 1.714705 6.345598 9.526643 4.978047 5.926458 18 C 2.543279 6.358551 8.776420 4.073326 5.346278 19 C 8.189044 11.583238 12.244469 7.978233 9.177941 20 C 3.982949 7.642463 9.473312 4.750201 6.058736 21 C 4.699425 8.734036 10.830297 6.072818 7.052400 22 C 6.073969 9.959510 11.626006 6.959839 7.963166 23 C 6.764814 10.225821 11.206181 6.764760 8.010572 24 C 6.297194 9.316574 9.900834 5.608249 7.150736 25 C 4.981850 7.997122 8.964132 4.470323 6.127153 26 C 5.267682 2.375002 3.626988 2.359587 3.018936 27 C 6.424918 3.624496 2.348469 2.650014 3.666270 28 C 7.595265 4.078340 1.344689 4.035675 4.684267 29 C 7.843590 3.617407 2.352822 4.949385 5.156973 30 C 6.931104 2.343744 3.610120 4.799674 4.716472 31 C 5.610744 1.354533 4.068748 3.687877 3.684011 32 H 8.004074 6.922241 6.827604 4.796024 3.125272 33 H 6.778766 3.415964 5.096040 4.317022 2.136106 34 H 4.101051 4.781561 5.739657 0.977851 3.246698 35 H 2.845503 2.292664 6.231234 3.357268 4.114676 36 H 2.448743 7.256434 10.606465 6.041846 6.850007 37 H 4.423625 8.745535 11.361453 6.575271 7.302122 38 H 6.770362 10.821802 12.674741 7.980883 8.810962 39 H 7.122467 9.755561 9.738068 5.796401 7.478938 40 H 4.926277 7.377201 7.954354 3.623196 5.631130 41 H 6.561191 4.513805 2.589675 2.250740 3.782264 42 H 8.877061 4.504802 2.597534 5.993737 6.126430 43 H 7.373267 2.555470 4.509984 5.769250 5.445807 44 H 4.151659 2.316262 6.157925 3.361807 2.072339 45 H 3.496621 3.845491 6.772844 2.721914 2.044255 46 H 4.208797 4.651898 5.471658 2.629841 5.188887 47 H 3.463765 4.389287 6.573073 3.945368 5.962499 48 H 4.611300 3.468074 4.882078 3.364855 5.263617 6 7 8 9 10 6 N 0.000000 7 N 2.262632 0.000000 8 N 4.450134 6.443620 0.000000 9 N 9.191997 11.285815 7.632634 0.000000 10 C 1.321785 1.358185 5.746833 9.971531 0.000000 11 C 2.203600 1.322266 5.675268 11.354419 2.087131 12 C 2.434561 3.603242 3.376420 10.049536 3.473545 13 C 3.298531 4.421956 2.970837 10.012506 4.295785 14 C 4.611647 5.903359 2.477700 10.051605 5.733075 15 C 5.743407 6.944876 3.172307 10.365024 6.792023 16 C 4.715937 6.436311 1.304995 8.894182 5.989423 17 C 6.035502 8.042896 2.306719 7.760582 7.351302 18 C 5.249698 7.376254 1.378657 6.862565 6.556957 19 C 8.258430 10.409547 6.486787 1.163181 9.122582 20 C 5.640070 7.879846 2.462896 5.393197 6.865547 21 C 6.551566 8.803848 3.732639 4.832384 7.731839 22 C 7.276977 9.528775 4.877844 3.510261 8.350377 23 C 7.204026 9.418919 5.089920 2.592233 8.186533 24 C 6.382774 8.558283 4.252103 3.510965 7.368890 25 C 5.549560 7.751179 2.871183 4.833633 6.668394 26 C 4.025731 4.383102 4.427475 11.346582 4.661246 27 C 4.400372 4.501915 5.182645 11.510868 4.789625 28 C 5.486589 5.080457 6.532144 12.823985 5.637970 29 C 6.179166 5.532196 7.208577 13.916881 6.309556 30 C 5.919113 5.431468 6.690827 13.791370 6.212085 31 C 4.911338 4.876131 5.366191 12.572852 5.437256 32 H 2.101011 2.151116 6.367364 9.677934 1.081925 33 H 3.232455 2.149208 6.169136 12.297779 3.147015 34 H 3.259037 5.052420 1.909168 8.164058 4.405587 35 H 5.086673 6.132215 3.322114 10.948005 6.144752 36 H 6.905433 8.931120 3.350740 7.717312 8.204702 37 H 6.917999 9.122034 4.073490 5.635883 8.121030 38 H 8.106601 10.337661 5.835987 3.492965 9.147526 39 H 6.643720 8.709215 4.891973 3.494596 7.511417 40 H 5.140526 7.238573 2.525345 5.647573 6.237567 41 H 4.191255 4.574261 4.924601 10.701388 4.596518 42 H 7.127201 6.259253 8.281617 14.917958 7.135513 43 H 6.715933 6.098091 7.452817 14.705649 6.979583 44 H 3.262335 3.955777 4.086564 10.979600 4.118018 45 H 2.523958 4.187081 2.766763 9.224325 3.751694 46 H 5.647104 6.983161 2.990327 9.638423 6.682049 47 H 6.642247 7.932052 3.470387 10.546053 7.752099 48 H 6.087266 6.954636 4.179376 11.327149 6.993950 11 12 13 14 15 11 C 0.000000 12 C 2.524003 0.000000 13 C 3.392032 1.554173 0.000000 14 C 4.798784 2.543996 1.566132 0.000000 15 C 5.900474 3.918925 2.564086 1.534451 0.000000 16 C 5.454140 2.969516 2.522640 1.504326 2.481265 17 C 7.214213 4.789511 4.817899 3.915590 4.672664 18 C 6.679914 4.387722 4.270430 3.670836 4.346816 19 C 10.391938 8.972294 8.928728 8.920189 9.263470 20 C 7.398481 5.368945 5.283188 4.933638 5.478399 21 C 8.385230 6.411779 6.528668 6.146391 6.769190 22 C 9.267060 7.491971 7.595333 7.344703 7.885271 23 C 9.273086 7.683509 7.629575 7.543538 7.934337 24 C 8.390500 6.839755 6.598449 6.599148 6.872930 25 C 7.412232 5.641184 5.343164 5.237151 5.562517 26 C 3.318754 2.518393 1.525001 2.538000 2.998041 27 C 3.750033 3.587763 2.534549 3.622801 3.664445 28 C 4.414703 4.729557 3.809677 4.770187 4.655598 29 C 4.715143 5.089838 4.354474 5.125941 5.093829 30 C 4.373478 4.400057 3.851707 4.424455 4.634588 31 C 3.677636 3.114002 2.564723 3.127909 3.615243 32 H 3.132067 4.460407 5.220390 6.637050 7.642808 33 H 1.081057 2.859019 3.599937 4.874424 5.924542 34 H 4.410049 2.664943 1.923682 2.471601 3.067167 35 H 4.907340 2.736547 2.168930 1.093389 2.154307 36 H 8.131554 5.747466 5.877196 4.951753 5.671781 37 H 8.624409 6.564668 6.820873 6.312929 7.046944 38 H 10.102315 8.352748 8.556901 8.275471 8.863718 39 H 8.643069 7.296978 6.939645 7.074881 7.214810 40 H 6.866516 5.155016 4.627436 4.613634 4.791167 41 H 4.043580 3.828276 2.726058 3.862698 3.817682 42 H 5.547870 6.138120 5.438361 6.176546 6.057203 43 H 5.015758 5.080938 4.701113 5.099687 5.347011 44 H 2.718226 1.091119 2.189605 2.811992 4.223999 45 H 3.299832 1.091289 2.177408 2.732540 4.178645 46 H 6.089408 4.226981 2.788241 2.170327 1.092454 47 H 6.849592 4.710798 3.515027 2.171380 1.092991 48 H 5.882600 4.241326 2.831437 2.175033 1.092703 16 17 18 19 20 16 C 0.000000 17 C 2.433069 0.000000 18 C 2.229691 1.371898 0.000000 19 C 7.740418 6.611022 5.699389 0.000000 20 C 3.597305 2.535736 1.469460 4.230017 0.000000 21 C 4.722693 3.028628 2.502869 3.717749 1.403200 22 C 5.979279 4.406368 3.774407 2.452365 2.424883 23 C 6.327734 5.206887 4.270345 1.429053 2.800965 24 C 5.545390 4.944534 3.764649 2.452510 2.425280 25 C 4.161828 3.764070 2.486884 3.718496 1.402609 26 C 3.865302 6.247969 5.756490 10.291531 6.763581 27 C 4.872210 7.236515 6.551006 10.521233 7.366522 28 C 6.127007 8.529814 7.904013 11.855473 8.746310 29 C 6.579276 8.992526 8.553769 12.908693 9.547262 30 C 5.875334 8.224129 7.968028 12.731898 9.097777 31 C 4.534172 6.862466 6.616147 11.492462 7.770219 32 H 6.775225 7.952568 7.069782 8.922609 7.168523 33 H 5.731830 7.624294 7.225367 11.305272 8.091919 34 H 2.424964 4.174892 3.159769 7.100834 3.773437 35 H 2.119404 4.264480 4.333112 9.803023 5.702955 36 H 3.491805 1.080595 2.215958 6.607603 2.940668 37 H 4.829047 2.741556 2.729861 4.583109 2.163346 38 H 6.866511 5.069330 4.648185 2.675324 3.408084 39 H 6.187384 5.883511 4.634031 2.675948 3.408585 40 H 3.784230 4.035142 2.687722 4.592601 2.152537 41 H 4.888304 7.131445 6.270168 9.754733 6.898844 42 H 7.643389 10.059170 9.630045 13.925763 10.617329 43 H 6.521597 8.786902 8.671807 13.628010 9.876387 44 H 3.380704 5.140470 5.009543 9.886026 6.131308 45 H 2.556096 3.926739 3.539918 8.133364 4.485715 46 H 2.767021 4.796523 4.187921 8.574007 5.084246 47 H 2.690502 4.482201 4.395349 9.435557 5.581937 48 H 3.436352 5.706920 5.403329 10.241736 6.526340 21 22 23 24 25 21 C 0.000000 22 C 1.385195 0.000000 23 C 2.411762 1.402863 0.000000 24 C 2.790546 2.428347 1.401879 0.000000 25 C 2.415743 2.790277 2.411609 1.386190 0.000000 26 C 8.036857 9.077967 9.032040 7.923391 6.713098 27 C 8.699036 9.606431 9.360526 8.138314 7.054118 28 C 10.082296 10.989700 10.719050 9.474687 8.415075 29 C 10.847259 11.854339 11.709782 10.519753 9.378718 30 C 10.332472 11.439674 11.458105 10.362627 9.132407 31 C 8.979018 10.110189 10.190365 9.147524 7.885503 32 H 7.943635 8.395270 8.128085 7.365140 6.854956 33 H 9.105219 10.071967 10.136114 9.237165 8.178860 34 H 5.104339 5.999787 5.847218 4.730703 3.536787 35 H 6.804389 8.074366 8.403291 7.546326 6.171304 36 H 2.932223 4.252800 5.275671 5.288827 4.291810 37 H 1.085023 2.132937 3.389761 3.875339 3.404231 38 H 2.147080 1.084645 2.159637 3.410842 3.874896 39 H 3.875318 3.411117 2.158824 1.084779 2.148281 40 H 3.397716 3.874444 3.394928 2.142774 1.084191 41 H 8.248780 9.041550 8.664540 7.390562 6.407685 42 H 11.924354 12.920345 12.746738 11.536015 10.416956 43 H 11.065008 12.224407 12.325614 11.275715 10.012784 44 H 7.095779 8.254520 8.567895 7.791601 6.555216 45 H 5.426028 6.526862 6.826048 6.107605 4.917597 46 H 6.441029 7.428549 7.307737 6.150722 4.920185 47 H 6.779455 7.936123 8.091524 7.126706 5.814417 48 H 7.832111 8.935127 8.935178 7.822334 6.540119 26 27 28 29 30 26 C 0.000000 27 C 1.395967 0.000000 28 C 2.410281 1.386648 0.000000 29 C 2.829565 2.430591 1.386366 0.000000 30 C 2.445979 2.787220 2.382773 1.391394 0.000000 31 C 1.396772 2.380924 2.724096 2.396869 1.385677 32 H 5.629877 5.619030 6.440030 7.202200 7.211397 33 H 3.172105 3.703086 4.116919 4.106689 3.623238 34 H 3.195929 3.611603 4.996582 5.879365 5.635800 35 H 2.766023 4.043800 5.001904 5.059573 4.106497 36 H 7.302217 8.312807 9.601027 10.033281 9.220301 37 H 8.340916 9.144488 10.515079 11.166587 10.527318 38 H 10.056265 10.630382 12.016002 12.851361 12.390587 39 H 8.145723 8.175659 9.457379 10.594652 10.579502 40 H 5.894217 6.118604 7.456589 8.468944 8.314565 41 H 2.147719 1.082751 2.148130 3.405832 3.869877 42 H 3.913540 3.407268 2.149166 1.084165 2.164625 43 H 3.413204 3.871121 3.380631 2.164514 1.084432 44 H 2.744969 3.995999 4.936607 4.994407 4.058955 45 H 3.462985 4.491011 5.717394 6.142306 5.437678 46 H 3.324189 3.653532 4.732295 5.436895 5.220208 47 H 4.007458 4.726538 5.637326 5.957370 5.402897 48 H 2.666446 3.192166 3.926552 4.232583 3.843514 31 32 33 34 35 31 C 0.000000 32 H 6.474594 0.000000 33 H 3.117326 4.163051 0.000000 34 H 4.435090 5.036660 4.987000 0.000000 35 H 2.835090 7.123749 4.777162 3.475619 0.000000 36 H 7.860571 8.756954 8.545807 5.217595 5.207686 37 H 9.150186 8.398899 9.278507 5.632661 6.818050 38 H 11.044892 9.150093 10.910354 7.023257 8.942718 39 H 9.442004 7.419402 9.515421 5.019775 8.084185 40 H 7.127363 6.491176 7.595211 2.753121 5.630439 41 H 3.369630 5.282273 4.264310 3.172367 4.523660 42 H 3.390745 7.983826 4.873789 6.933488 6.066397 43 H 2.136478 7.999702 4.121407 6.557029 4.578820 44 H 2.812322 5.156042 2.675526 3.644545 2.557503 45 H 4.109069 4.601952 3.786085 2.558155 3.022581 46 H 4.247110 7.425421 6.268212 2.646997 3.063004 47 H 4.426438 8.600799 6.839908 3.875612 2.512435 48 H 3.062676 7.887854 5.748547 3.742689 2.475673 36 37 38 39 40 36 H 0.000000 37 H 2.312351 0.000000 38 H 4.712337 2.456642 0.000000 39 H 6.302768 4.960081 4.306718 0.000000 40 H 4.763961 4.301181 4.959073 2.472386 0.000000 41 H 8.208478 8.804963 10.087225 7.326288 5.427408 42 H 11.096038 12.249649 13.922741 11.569327 9.486849 43 H 9.734046 11.176870 13.144216 11.544626 9.236373 44 H 6.031433 7.107640 9.061843 8.306707 6.113760 45 H 4.832168 5.528353 7.345157 6.678933 4.606673 46 H 5.807452 6.876705 8.453539 6.377375 4.041523 47 H 5.372309 6.965126 8.864944 7.545335 5.157997 48 H 6.703057 8.112085 9.924219 8.087372 5.702726 41 42 43 44 45 41 H 0.000000 42 H 4.291425 0.000000 43 H 4.953861 2.522405 0.000000 44 H 4.481231 5.994787 4.537607 0.000000 45 H 4.566655 7.201653 6.089246 1.771889 0.000000 46 H 3.494571 6.391088 6.054794 4.766828 4.410026 47 H 4.896183 6.870495 5.981924 4.905970 4.824394 48 H 3.557189 5.128731 4.539439 4.414294 4.738712 46 47 48 46 H 0.000000 47 H 1.775260 0.000000 48 H 1.774908 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): 0.2293912 0.0722098 0.0655456 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01848 -24.77237 -24.76025 -19.19392 -14.46491 Alpha occ. eigenvalues -- -14.39669 -14.39601 -14.37985 -14.36546 -10.30860 Alpha occ. eigenvalues -- -10.30422 -10.30109 -10.30108 -10.27820 -10.27194 Alpha occ. eigenvalues -- -10.26652 -10.26551 -10.26263 -10.26072 -10.25759 Alpha occ. eigenvalues -- -10.25381 -10.24763 -10.24618 -10.24428 -10.24379 Alpha occ. eigenvalues -- -10.23720 -10.23570 -10.23458 -10.23354 -10.23021 Alpha occ. eigenvalues -- -10.20884 -8.03494 -5.98139 -5.97767 -5.97503 Alpha occ. eigenvalues -- -1.25697 -1.24808 -1.10730 -1.06064 -1.00936 Alpha occ. eigenvalues -- -0.93495 -0.92839 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0.002366 0.000121 -0.000050 -0.000035 35 H 0.000003 0.000816 0.000169 0.004763 -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 -0.004888 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.511109 0.000002 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000002 0.520199 -0.020184 -0.000013 -0.000001 -0.000006 45 H -0.000000 -0.020184 0.514148 -0.000009 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000009 0.542689 -0.026579 -0.025115 47 H -0.000000 -0.000001 -0.000003 -0.026579 0.545931 -0.025704 48 H -0.000001 -0.000006 -0.000003 -0.025115 -0.025704 0.541381 Mulliken charges: 1 1 S 0.344958 2 F -0.299815 3 F -0.303785 4 O -0.594572 5 N -0.285373 6 N -0.291452 7 N -0.522038 8 N -0.534729 9 N -0.537365 10 C 0.182792 11 C 0.271700 12 C -0.111016 13 C 0.238091 14 C -0.174369 15 C -0.377702 16 C 0.063071 17 C -0.396668 18 C 0.270411 19 C 0.282922 20 C 0.061892 21 C -0.155420 22 C -0.115280 23 C 0.039180 24 C -0.111438 25 C -0.145314 26 C -0.043348 27 C -0.187190 28 C 0.355462 29 C -0.186651 30 C -0.183057 31 C 0.331207 32 H 0.162657 33 H 0.187796 34 H 0.355317 35 H 0.171723 36 H 0.209363 37 H 0.162963 38 H 0.175230 39 H 0.174759 40 H 0.169077 41 H 0.176773 42 H 0.172031 43 H 0.174595 44 H 0.181309 45 H 0.182911 46 H 0.153459 47 H 0.151612 48 H 0.153318 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.344958 2 F -0.299815 3 F -0.303785 4 O -0.239254 5 N -0.285373 6 N -0.291452 7 N -0.522038 8 N -0.534729 9 N -0.537365 10 C 0.345450 11 C 0.459496 12 C 0.253204 13 C 0.238091 14 C -0.002646 15 C 0.080687 16 C 0.063071 17 C -0.187305 18 C 0.270411 19 C 0.282922 20 C 0.061892 21 C 0.007543 22 C 0.059950 23 C 0.039180 24 C 0.063322 25 C 0.023763 26 C -0.043348 27 C -0.010417 28 C 0.355462 29 C -0.014620 30 C -0.008461 31 C 0.331207 Electronic spatial extent (au): = 99945.2011 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3337 Y= 0.6715 Z= -3.0161 Tot= 11.7473 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.0571 YY= -193.9730 ZZ= -227.6003 XY= -92.9066 XZ= -85.8404 YZ= -6.3001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4863 YY= 12.5705 ZZ= -21.0568 XY= -92.9066 XZ= -85.8404 YZ= -6.3001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -291.6839 YYY= -5054.1150 ZZZ= -3820.2834 XYY= -966.0463 XXY= -1651.1166 XXZ= -1193.0396 XZZ= -953.5921 YZZ= -1522.8859 YYZ= -1192.4614 XYZ= -539.4495 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4023.0865 YYYY= -92771.3614 ZZZZ= -57649.7912 XXXY= -2130.5194 XXXZ= -2738.5240 YYYX= -11327.6328 YYYZ= -26970.3599 ZZZX= -11862.1068 ZZZY= -23413.7894 XXYY= -15868.9586 XXZZ= -10690.9061 YYZZ= -21336.5589 XXYZ= -8310.4957 YYXZ= -4818.4336 ZZXY= -5167.9244 N-N= 3.119184469536D+03 E-N=-1.043831245163D+04 KE= 1.781232449955D+03 IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Jan 4 08:40:57 2024. Job cpu time: 1 days 18 hours 2 minutes 57.8 seconds. Elapsed time: 0 days 10 hours 31 minutes 58.2 seconds. File lengths (MBytes): RWF= 393 Int= 0 D2E= 0 Chk= 29 Scr= 1